 

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


          programm execution  on    02/12/2025    at   11:31:10

          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  2.49378024728910  2.83541660247987
                    2  2.53861319303651  2.88639145435323


 *******************************************************************************
                                 <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   2.45405   2.49378    721   2.83542   0.020635694
           2    714   2.49773   2.53861    721   2.88639   0.020660441

          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 2.8354  1   4                     1    1   1
                                               1 Al     3 0.45
                                               2 Ti     4 0.07
                                               3 V      5 0.21
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8864  1   4                     2    1   2
                                               5 Al     3 0.05
                                               6 Ti     4 0.43
                                               7 V      5 0.29
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4938  2.8354   1  0.450   1
     2  Ti_1    4   4  18   1   2.4938  2.8354   1  0.071   1
     3  V_1     4   5  18   1   2.4938  2.8354   1  0.208   1
     4  Cr_1    4   6  18   1   2.4938  2.8354   1  0.271   1
     5  Al_2    4   3  10   2   2.5386  2.8864   1  0.050   2
     6  Ti_2    4   4  18   2   2.5386  2.8864   1  0.429   2
     7  V_2     4   5  18   2   2.5386  2.8864   1  0.292   2
     8  Cr_2    4   6  18   2   2.5386  2.8864   1  0.229   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_eta0.8.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta0.8.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     :     -0.0588     -0.0108      0.0000
     type  2 Ti_1     :      0.2024      0.2505      0.0000
     type  3 V_1      :      0.1065      0.1545      0.0000
     type  4 Cr_1     :     -0.2102     -0.1622      0.6000
     type  5 Al_2     :     -0.1752     -0.1272      0.0000
     type  6 Ti_2     :      0.0856      0.1336      0.0000
     type  7 V_2      :     -0.0121      0.0359      0.0000
     type  8 Cr_2     :     -0.3212     -0.2732      0.6000
     sum              :     -0.0960      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  13.01081   0.01081   0.00000    1  -0.00110   0.00077
       2   721  22  21.74955  -0.25045   0.00000    1  -0.00110   0.00077
       3   721  23  22.84549  -0.15451   0.00000    1  -0.00110   0.00077
       4   721  24  24.16218   0.16218  -0.00000    1  -0.00110   0.00077
       5   721  13  13.12720   0.12720   0.00000    2   0.00110  -0.00077
       6   721  22  21.86639  -0.13361  -0.00000    2   0.00110  -0.00077
       7   721  23  22.96407  -0.03593  -0.00000    2   0.00110  -0.00077
       8   721  24  24.27315   0.27315   0.00000    2   0.00110  -0.00077

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722484
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.666

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.285717     2     2    core     -
          Al     1  13   2  s  1/2      -6.641196     2     4    core     -
          Al     1  13   2  p  1/2      -3.886351
          Al     1  13   2  p  3/2      -3.854074     6    10    core     -

          Ti     2  22   1  s  1/2    -355.707082     2     2    core     -
          Ti     2  22   2  s  1/2     -38.201085     2     4    core     -
          Ti     2  22   2  p  1/2     -31.758575
          Ti     2  22   2  p  3/2     -31.335491     6    10    core     -
          Ti     2  22   3  s  1/2      -3.462937     2    12    core     -
          Ti     2  22   3  p  1/2      -1.781776
          Ti     2  22   3  p  3/2      -1.733979     6    18    core     -

          V      3  23   1  s  1/2    -392.057509     2     2    core     -
          V      3  23   2  s  1/2     -42.993438     2     4    core     -
          V      3  23   2  p  1/2     -36.119536
          V      3  23   2  p  3/2     -35.599155     6    10    core     -
          V      3  23   3  s  1/2      -3.983026     2    12    core     -
          V      3  23   3  p  1/2      -2.131611
          V      3  23   3  p  3/2      -2.070826     6    18    core     -

          Cr     4  24   1  s  1/2    -429.797879     2     2    core     -
          Cr     4  24   2  s  1/2     -47.585572     2     4    core     -
          Cr     4  24   2  p  1/2     -40.279402
          Cr     4  24   2  p  3/2     -39.645431     6    10    core     -
          Cr     4  24   3  s  1/2      -4.110448     2    12    core     -
          Cr     4  24   3  p  1/2      -2.094658
          Cr     4  24   3  p  3/2      -2.020102     6    18    core     -

          Al     5  13   1  s  1/2    -109.220777     2     2    core     -
          Al     5  13   2  s  1/2      -6.575097     2     4    core     -
          Al     5  13   2  p  1/2      -3.820263
          Al     5  13   2  p  3/2      -3.787976     6    10    core     -

          Ti     6  22   1  s  1/2    -355.642443     2     2    core     -
          Ti     6  22   2  s  1/2     -38.136120     2     4    core     -
          Ti     6  22   2  p  1/2     -31.693674
          Ti     6  22   2  p  3/2     -31.270585     6    10    core     -
          Ti     6  22   3  s  1/2      -3.395285     2    12    core     -
          Ti     6  22   3  p  1/2      -1.713852
          Ti     6  22   3  p  3/2      -1.666027     6    18    core     -

          V      7  23   1  s  1/2    -391.991731     2     2    core     -
          V      7  23   2  s  1/2     -42.927362     2     4    core     -
          V      7  23   2  p  1/2     -36.053522
          V      7  23   2  p  3/2     -35.533136     6    10    core     -
          V      7  23   3  s  1/2      -3.914537     2    12    core     -
          V      7  23   3  p  1/2      -2.062804
          V      7  23   3  p  3/2      -2.001980     6    18    core     -

          Cr     8  24   1  s  1/2    -429.737363     2     2    core     -
          Cr     8  24   2  s  1/2     -47.524792     2     4    core     -
          Cr     8  24   2  p  1/2     -40.218679
          Cr     8  24   2  p  3/2     -39.584703     6    10    core     -
          Cr     8  24   3  s  1/2      -4.047502     2    12    core     -
          Cr     8  24   3  p  1/2      -2.031363
          Cr     8  24   3  p  3/2      -1.956757     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.755385 Ry    using DOS
          DOS written to file  AlTiVCr_eta0.8_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    -109.28571699      -345264.323    -0.997
   1   1s1/2  1/2  -1   1    -109.28571699       345264.323     0.997
                                                      0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.64119562       -23311.698    -1.000
   1   2s1/2  1/2  -1   1      -6.64119562        23311.698     1.000
                                                      0.000     0.000

   1   2p3/2 -3/2  -2  19      -3.85407385        -3538.714    -1.000
   1   2p3/2 -1/2  -2   1      -3.85407385        -1179.571    -0.333
   1   2p1/2 -1/2   1   4      -3.88635096        -5996.669     0.333
   1   2p3/2  1/2  -2   1      -3.85407385         1179.571     0.333
   1   2p1/2  1/2   1   1      -3.88635096         5996.669    -0.333
   1   2p3/2  3/2  -2   1      -3.85407385         3538.714     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    -355.70708187     -1761376.173    -0.992
   2   1s1/2  1/2  -1   1    -355.70708187      1761376.173     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.20108483      -154137.117    -0.999
   2   2s1/2  1/2  -1   1     -38.20108483       154137.117     0.999
                                                     -0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.33549145       -25850.575    -0.998
   2   2p3/2 -1/2  -2   1     -31.33549145        -8616.858    -0.333
   2   2p1/2 -1/2   1   4     -31.75857513       -45075.451     0.332
   2   2p3/2  1/2  -2   1     -31.33549145         8616.858     0.333
   2   2p1/2  1/2   1   1     -31.75857513        45075.451    -0.332
   2   2p3/2  3/2  -2   1     -31.33549145        25850.575     0.998
                                                     -0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.46293735       -21127.168    -1.000
   2   3s1/2  1/2  -1   1      -3.46293735        21127.168     1.000
                                                     -0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.73397911        -2947.751    -1.000
   2   3p3/2 -1/2  -2   1      -1.73397911         -982.584    -0.333
   2   3p1/2 -1/2   1   4      -1.78177597        -5154.907     0.333
   2   3p3/2  1/2  -2   1      -1.73397911          982.584     0.333
   2   3p1/2  1/2   1   1      -1.78177597         5154.907    -0.333
   2   3p3/2  3/2  -2   1      -1.73397911         2947.751     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    -392.05750850     -2023761.261    -0.991
   3   1s1/2  1/2  -1   1    -392.05750850      2023761.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99343761      -180158.696    -0.998
   3   2s1/2  1/2  -1   1     -42.99343761       180158.696     0.998
                                                      0.000     0.000

   3   2p3/2 -3/2  -2   9     -35.59915501       -30280.065    -0.998
   3   2p3/2 -1/2  -2   1     -35.59915501       -10093.355    -0.333
   3   2p1/2 -1/2   1   4     -36.11953621       -53020.768     0.332
   3   2p3/2  1/2  -2   1     -35.59915501        10093.355     0.333
   3   2p1/2  1/2   1   1     -36.11953621        53020.768    -0.332
   3   2p3/2  3/2  -2   1     -35.59915501        30280.065     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.98302605       -25213.662    -1.000
   3   3s1/2  1/2  -1   1      -3.98302605        25213.662     1.000
                                                      0.000    -0.000

   3   3p3/2 -3/2  -2  13      -2.07082600        -3561.896    -1.000
   3   3p3/2 -1/2  -2   1      -2.07082600        -1187.299    -0.333
   3   3p1/2 -1/2   1   4      -2.13161130        -6257.789     0.333
   3   3p3/2  1/2  -2   1      -2.07082600         1187.299     0.333
   3   3p1/2  1/2   1   1      -2.13161130         6257.789    -0.333
   3   3p3/2  3/2  -2   1      -2.07082600         3561.896     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    -429.79774858     -2312263.135    -0.990
   4   1s1/2  1/2  -1   2    -429.79801005      2312259.812     0.990
                                                     -3.323     0.000

   4   2s1/2 -1/2  -1   7     -47.57735950      -209199.318    -0.998
   4   2s1/2  1/2  -1   3     -47.59378708       209109.731     0.998
                                                    -89.587     0.000

   4   2p3/2 -3/2  -2   9     -39.63895683       -35211.549    -0.998
   4   2p3/2 -1/2  -2   4     -39.64321651       -11539.670    -0.350
   4   2p1/2 -1/2   1   5     -40.28157213       -62101.687     0.349
   4   2p3/2  1/2  -2   3     -39.64753246        11941.714     0.315
   4   2p1/2  1/2   1   3     -40.27734907        61715.023    -0.313
   4   2p3/2  3/2  -2   3     -39.65190700        35196.398     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.09100519       -29417.569    -1.000
   4   3s1/2  1/2  -1   3      -4.12989142        29452.866     1.000
                                                     35.297    -0.000

   4   3p3/2 -3/2  -2  15      -2.00118848        -4161.676    -1.000
   4   3p3/2 -1/2  -2   4      -2.01027945        -1139.646    -0.666
   4   3p1/2 -1/2   1   5      -2.10451058        -7612.692     0.666
   4   3p3/2  1/2  -2   4      -2.02162292         2406.762    -0.182
   4   3p1/2  1/2   1   4      -2.09311358         6337.363     0.183
   4   3p3/2  3/2  -2   3      -2.03901821         4169.975     1.000
                                                      0.086    -0.000

  ---------------------------------------------------------
                                                    -57.298
                                      (S)           -57.613
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006286

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.22077732      -345264.491    -0.997
   5   1s1/2  1/2  -1   1    -109.22077732       345264.491     0.997
                                                     -0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.57509745       -23316.133    -1.000
   5   2s1/2  1/2  -1   1      -6.57509745        23316.133     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.78797598        -3539.689    -1.000
   5   2p3/2 -1/2  -2   1      -3.78797598        -1179.896    -0.333
   5   2p1/2 -1/2   1   4      -3.82026279        -5998.301     0.333
   5   2p3/2  1/2  -2   1      -3.78797598         1179.896     0.333
   5   2p1/2  1/2   1   1      -3.82026279         5998.301    -0.333
   5   2p3/2  3/2  -2   1      -3.78797598         3539.689     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    -355.64244331     -1761376.304    -0.992
   6   1s1/2  1/2  -1   1    -355.64244331      1761376.304     0.992
                                                     -0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.13611992      -154138.733    -0.999
   6   2s1/2  1/2  -1   1     -38.13611992       154138.733     0.999
                                                      0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.27058521       -25850.861    -0.998
   6   2p3/2 -1/2  -2   1     -31.27058521        -8616.954    -0.333
   6   2p1/2 -1/2   1   4     -31.69367383       -45075.938     0.332
   6   2p3/2  1/2  -2   1     -31.27058521         8616.954     0.333
   6   2p1/2  1/2   1   1     -31.69367383        45075.938    -0.332
   6   2p3/2  3/2  -2   1     -31.27058521        25850.861     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39528500       -21135.690    -1.000
   6   3s1/2  1/2  -1   1      -3.39528500        21135.690     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.66602740        -2947.956    -1.000
   6   3p3/2 -1/2  -2   1      -1.66602740         -982.652    -0.333
   6   3p1/2 -1/2   1   4      -1.71385218        -5155.454     0.333
   6   3p3/2  1/2  -2   1      -1.66602740          982.652     0.333
   6   3p1/2  1/2   1   1      -1.71385218         5155.454    -0.333
   6   3p3/2  3/2  -2   1      -1.66602740         2947.956     1.000
                                                     -0.000    -0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99173065     -2023761.386    -0.991
   7   1s1/2  1/2  -1   1    -391.99173065      2023761.386     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.92736248      -180160.223    -0.998
   7   2s1/2  1/2  -1   1     -42.92736248       180160.223     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.53313631       -30280.332    -0.998
   7   2p3/2 -1/2  -2   1     -35.53313631       -10093.444    -0.333
   7   2p1/2 -1/2   1   4     -36.05352236       -53021.224     0.332
   7   2p3/2  1/2  -2   1     -35.53313631        10093.444     0.333
   7   2p1/2  1/2   1   1     -36.05352236        53021.224    -0.332
   7   2p3/2  3/2  -2   1     -35.53313631        30280.332     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  10      -3.91453712       -25223.469    -1.000
   7   3s1/2  1/2  -1   1      -3.91453712        25223.469     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.00198003        -3563.067    -1.000
   7   3p3/2 -1/2  -2   1      -2.00198003        -1187.689    -0.333
   7   3p1/2 -1/2   1   4      -2.06280448        -6259.939     0.333
   7   3p3/2  1/2  -2   1      -2.00198003         1187.689     0.333
   7   3p1/2  1/2   1   1      -2.06280448         6259.939    -0.333
   7   3p3/2  3/2  -2   1      -2.00198003         3563.067     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    -429.73723306     -2312263.241    -0.990
   8   1s1/2  1/2  -1   2    -429.73749316      2312259.935     0.990
                                                     -3.305     0.000

   8   2s1/2 -1/2  -1   7     -47.51662221      -209200.493    -0.998
   8   2s1/2  1/2  -1   3     -47.53296443       209111.369     0.998
                                                    -89.125     0.000

   8   2p3/2 -3/2  -2   9     -39.57826248       -35211.754    -0.998
   8   2p3/2 -1/2  -2   4     -39.58250030       -11540.734    -0.350
   8   2p1/2 -1/2   1   5     -40.22083715       -62101.159     0.349
   8   2p3/2  1/2  -2   3     -39.58679381        11940.686     0.315
   8   2p1/2  1/2   1   3     -40.21663605        61716.508    -0.314
   8   2p3/2  3/2  -2   3     -39.59114529        35196.681     0.998
                                                      0.228     0.000

   8   3s1/2 -1/2  -1  11      -4.02815153       -29428.148    -1.000
   8   3s1/2  1/2  -1   3      -4.06685361        29463.140     1.000
                                                     34.993    -0.000

   8   3p3/2 -3/2  -2  15      -1.93792957        -4163.442    -1.000
   8   3p3/2 -1/2  -2   4      -1.94699372        -1140.165    -0.665
   8   3p1/2 -1/2   1   5      -2.04115531        -7615.811     0.664
   8   3p3/2  1/2  -2   4      -1.95829708         2400.822    -0.180
   8   3p1/2  1/2   1   4      -2.02979890         6346.986     0.180
   8   3p3/2  3/2  -2   3      -1.97558744         4171.684     1.000
                                                      0.074    -0.000

  ---------------------------------------------------------
                                                    -57.135
                                      (S)           -57.437
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00005473


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0427782743
                  INT       -0.0427782743     RAT   1.0000000000
 IT   1  spin     DNS        0.0001616004
                  INT        0.0001616004     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000020140
                  INT        0.0000020140     RAT   1.0000000000
 IT   2  charge   DNS       -0.0260971060
                  INT       -0.0260971060     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001504673
                  INT       -0.0001504673     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000014949
                  INT       -0.0000014949     RAT   1.0000000000
 IT   3  charge   DNS       -0.0305843227
                  INT       -0.0305843227     RAT   1.0000000000
 IT   3  spin     DNS       -0.0002313428
                  INT       -0.0002313428     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000059847
                  INT       -0.0000059847     RAT   1.0000000000
 IT   4  charge   DNS       -0.0775606938
                  INT       -0.0775606938     RAT   1.0000000000
 IT   4  spin     DNS        0.0016298505
                  INT        0.0016298505     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000694624
                  INT       -0.0000694624     RAT   1.0000000000
 IT   5  charge   DNS       -0.0445834110
                  INT       -0.0445834110     RAT   1.0000000000
 IT   5  spin     DNS        0.0005023751
                  INT        0.0005023751     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000065996
                  INT        0.0000065996     RAT   1.0000000000
 IT   6  charge   DNS       -0.0840581754
                  INT       -0.0840581754     RAT   1.0000000000
 IT   6  spin     DNS        0.0029664384
                  INT        0.0029664384     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000520135
                  INT        0.0000520135     RAT   1.0000000000
 IT   7  charge   DNS       -0.0658820464
                  INT       -0.0658820464     RAT   1.0000000000
 IT   7  spin     DNS        0.0044685818
                  INT        0.0044685818     RAT   1.0000000000
 IT   7  orbital  DNS        0.0001021523
                  INT        0.0001021523     RAT   1.0000000000
 IT   8  charge   DNS       -0.0812945376
                  INT       -0.0812945376     RAT   1.0000000000
 IT   8  spin     DNS       -0.0014330046
                  INT       -0.0014330046     RAT   1.0000000000
 IT   8  orbital  DNS        0.0000264140
                  INT        0.0000264140     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.6508975508
 <SCF>:     TOTDOSEF    30.1299858613  TOTDOSEFX   30.1299858613

 <CHRDNS>:  TOTNOS       8.6508975508  DQ          -0.3491024492
 <CHRDNS>:  TOTDOS      30.1299858613  TOTDOSX     30.1299858613


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.34910245 els.
 E_F CORRECTION      0.01158655
 NEW FERMI ENERGY    0.76697204


  33 E= 0.7670 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1639   1.0475   -0.0007  -0.0010   0.00000  0.00000    -3.19 s      0.00
  p    1.7308   1.5770   -0.0179   0.0008  -0.00004  0.00001    -0.00 ns    -0.00
  d    1.9001   0.3798    0.0186   0.0022   0.00029  0.00002    -0.02 cor   -0.00
  f    0.5341   0.0738    0.0028   0.0006  -0.00004  0.00000   -0.01
 sum   4.3289   3.0782    0.0028   0.0026   0.00021  0.00003    -3.22 v+c   -3.22
 E_band         1.45529216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1454   0.6536   -0.0012  -0.0004   0.00000  0.00000    -2.58 s     -0.00
  p    1.6969   0.8672   -0.0066   0.0027   0.00036  0.00002    -0.00 ns    -0.00
  d    7.3343   5.1913   -0.0387  -0.0064  -0.00408 -0.00002    -0.01 cor   -0.00
  f    0.5952   0.0887    0.0037   0.0007  -0.00012  0.00000   -0.01
 sum   9.7718   6.8008   -0.0428  -0.0034  -0.00383 -0.00000    -2.60 v+c   -2.60
 E_band         3.97124958 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1464   0.6956   -0.0011  -0.0005   0.00000  0.00000    -3.13 s      0.00
  p    1.6698   0.9332   -0.0084   0.0025   0.00032  0.00002    -0.00 ns    -0.00
  d    9.2883   5.9220   -0.0480  -0.0092  -0.00505 -0.00008    -0.02 cor    0.00
  f    0.5713   0.0840    0.0036   0.0007  -0.00011  0.00000   -0.01
 sum  11.6758   7.6347   -0.0539  -0.0065  -0.00485 -0.00006    -3.16 v+c   -3.16
 E_band         4.44144475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1769   0.5770   -0.0027   0.0053   0.00000 -0.00000    28.92 s    -57.61
  p    1.7166   0.7034    0.0006   0.0112   0.00051 -0.00006    -0.19 ns     0.32
  d   10.3098   1.2078    0.9343   0.1016  -0.03658 -0.00203    -0.93 cor  -57.30
  f    0.4533   0.0697    0.0063   0.0008  -0.00009  0.00001   -0.01
 sum  12.6565   2.5579    0.9386   0.1190  -0.03616 -0.00208    27.78 v+c  -29.52
 E_band         1.52991430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.5812   0.9838   -0.0215  -0.0008   0.00000  0.00000    -2.72 s     -0.00
  p    2.2412   1.4117   -0.0026   0.0049   0.00007  0.00002    -0.02 ns    -0.00
  d    1.1824   0.3753    0.0253   0.0025   0.00084  0.00004    -0.02 cor   -0.00
  f    0.2451   0.0686    0.0015   0.0005   0.00027  0.00001   -0.01
 sum   4.2498   2.8393    0.0027   0.0071   0.00118  0.00007    -2.78 v+c   -2.78
 E_band         1.33137075 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4288   0.6042   -0.0091   0.0005   0.00000 -0.00000     1.51 s     -0.00
  p    1.6802   0.8243    0.0364   0.0051   0.00050  0.00001    -0.03 ns    -0.00
  d   21.6492   3.9859    0.1021   0.0148  -0.00287  0.00020    -0.00 cor   -0.00
  f    0.3008   0.0818    0.0023   0.0006   0.00026  0.00001   -0.01
 sum  24.0590   5.4961    0.1317   0.0209  -0.00211  0.00022     1.47 v+c    1.47
 E_band         3.24563544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4455   0.6404   -0.0104   0.0004   0.00000 -0.00000     0.82 s      0.00
  p    1.7243   0.8748    0.0331   0.0051   0.00050  0.00001    -0.03 ns    -0.00
  d   30.9491   4.8345   -0.2413   0.0115   0.00273  0.00052     0.11 cor   -0.00
  f    0.2846   0.0776    0.0021   0.0005   0.00025  0.00001   -0.01
 sum  33.4035   6.4273   -0.2164   0.0176   0.00348  0.00054     0.89 v+c    0.89
 E_band         3.86902318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7670 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4707   0.5181   -0.0056   0.0062   0.00000 -0.00000    29.54 s    -57.44
  p    1.5676   0.6631    0.0554   0.0119   0.00036 -0.00005    -0.18 ns     0.30
  d    3.5567   0.8245    0.3015   0.0473  -0.00447 -0.00059    -0.34 cor  -57.14
  f    0.2407   0.0652    0.0031   0.0007   0.00019  0.00001   -0.01
 sum   5.8357   2.0708    0.3544   0.0661  -0.00392 -0.00064    29.01 v+c  -28.12
 E_band         1.16081076 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.1300   9.0000             0.0614           -0.00045
 E_band         5.12981714 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.078232855346258     
 <SCF>:   QEL    24.800781756093500     
 <SCF>:   QEL    25.634695724252584     
 <SCF>:   QEL    20.557860637260656     
 <SCF>:   QEL    12.839293584308212     
 <SCF>:   QEL    23.496135834893003     
 <SCF>:   QEL    24.427301865046058     
 <SCF>:   QEL    20.070829543598546     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.07823   0.07823  -0.00000    1  -0.15142   0.10607
       2   721  22  24.80078   2.80078  -0.00000    1  -0.15142   0.10607
       3   721  23  25.63470   2.63470  -0.00000    1  -0.15142   0.10607
       4   721  24  20.55786  -3.44214   0.00000    1  -0.15142   0.10607
       5   721  13  12.83929  -0.16071  -0.00000    2   0.15142  -0.10607
       6   721  22  23.49614   1.49614  -0.00000    2   0.15142  -0.10607
       7   721  23  24.42730   1.42730  -0.00000    2   0.15142  -0.10607
       8   721  24  20.07083  -3.92917   0.00000    2   0.15142  -0.10607

     total energy       -3083.10747942

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.761398
 *******************************************************************************

     rms-error for type  1:  V =  2.3949D+00     B =  3.2807D-03
     rms-error for type  2:  V =  3.6542D+01     B =  2.8485D-03
     rms-error for type  3:  V =  3.3693D+01     B =  2.7835D-03
     rms-error for type  4:  V =  4.0772D+01     B =  5.5911D-02
     rms-error for type  5:  V =  4.6591D+00     B =  6.6512D-03
     rms-error for type  6:  V =  1.7915D+01     B =  9.0537D-03
     rms-error for type  7:  V =  1.5984D+01     B =  8.0522D-03
     rms-error for type  8:  V =  5.2659D+01     B =  6.8547D-02
     iter.   1     average:  V =  5.2659D+01     B =  6.8547D-02

     execution time for last iteration        10.401 sec


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


 *******************************************************************************
   1 ERR 0.527E+02 0.685E-01 EF  0.76697  0.01159 D  30.130 M   0.0614  -0.0005
     ETOT      -3083.10747942    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.532

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.281708     2     2    core     -
          Al     1  13   2  s  1/2      -6.636948     2     4    core     -
          Al     1  13   2  p  1/2      -3.882048
          Al     1  13   2  p  3/2      -3.849766     6    10    core     -

          Ti     2  22   1  s  1/2    -355.451229     2     2    core     -
          Ti     2  22   2  s  1/2     -37.951074     2     4    core     -
          Ti     2  22   2  p  1/2     -31.507432
          Ti     2  22   2  p  3/2     -31.084440     6    10    core     -
          Ti     2  22   3  s  1/2      -3.254384     2    12    core     -
          Ti     2  22   3  p  1/2      -1.579029
          Ti     2  22   3  p  3/2      -1.531871     6    18    core     -

          V      3  23   1  s  1/2    -391.811145     2     2    core     -
          V      3  23   2  s  1/2     -42.752701     2     4    core     -
          V      3  23   2  p  1/2     -35.877640
          V      3  23   2  p  3/2     -35.357356     6    10    core     -
          V      3  23   3  s  1/2      -3.782567     2    12    core     -
          V      3  23   3  p  1/2      -1.935883
          V      3  23   3  p  3/2      -1.875737     6    18    core     -

          Cr     4  24   1  s  1/2    -430.182671     2     2    core     -
          Cr     4  24   2  s  1/2     -47.962367     2     4    core     -
          Cr     4  24   2  p  1/2     -40.658261
          Cr     4  24   2  p  3/2     -40.024104     6    10    core     -
          Cr     4  24   3  s  1/2      -4.408209     2    12    core     -
          Cr     4  24   3  p  1/2      -2.384463
          Cr     4  24   3  p  3/2      -2.308603     6    18    core     -

          Al     5  13   1  s  1/2    -109.248571     2     2    core     -
          Al     5  13   2  s  1/2      -6.600693     2     4    core     -
          Al     5  13   2  p  1/2      -3.845901
          Al     5  13   2  p  3/2      -3.813602     6    10    core     -

          Ti     6  22   1  s  1/2    -355.522589     2     2    core     -
          Ti     6  22   2  s  1/2     -38.019177     2     4    core     -
          Ti     6  22   2  p  1/2     -31.576188
          Ti     6  22   2  p  3/2     -31.153142     6    10    core     -
          Ti     6  22   3  s  1/2      -3.297072     2    12    core     -
          Ti     6  22   3  p  1/2      -1.618282
          Ti     6  22   3  p  3/2      -1.570748     6    18    core     -

          V      7  23   1  s  1/2    -391.882050     2     2    core     -
          V      7  23   2  s  1/2     -42.820182     2     4    core     -
          V      7  23   2  p  1/2     -35.945840
          V      7  23   2  p  3/2     -35.425495     6    10    core     -
          V      7  23   3  s  1/2      -3.824047     2    12    core     -
          V      7  23   3  p  1/2      -1.974332
          V      7  23   3  p  3/2      -1.913780     6    18    core     -

          Cr     8  24   1  s  1/2    -430.177454     2     2    core     -
          Cr     8  24   2  s  1/2     -47.955824     2     4    core     -
          Cr     8  24   2  p  1/2     -40.651980
          Cr     8  24   2  p  3/2     -40.017800     6    10    core     -
          Cr     8  24   3  s  1/2      -4.393217     2    12    core     -
          Cr     8  24   3  p  1/2      -2.368484
          Cr     8  24   3  p  3/2      -2.292468     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28170824      -345265.022    -0.997
   1   1s1/2  1/2  -1   2    -109.28170740       345265.020     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.63694858       -23313.972    -1.000
   1   2s1/2  1/2  -1   2      -6.63694786        23313.972     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.84976649        -3539.194    -1.000
   1   2p3/2 -1/2  -2   3      -3.84976625        -1179.754    -0.333
   1   2p1/2 -1/2   1   6      -3.88204757        -5997.447     0.333
   1   2p3/2  1/2  -2   6      -3.84976600         1179.709     0.333
   1   2p1/2  1/2   1   2      -3.88204782         5997.493    -0.333
   1   2p3/2  3/2  -2   2      -3.84976575         3539.194     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    -355.45122835     -1761373.765    -0.992
   2   1s1/2  1/2  -1   2    -355.45122925      1761373.759     0.992
                                                     -0.006     0.000

   2   2s1/2 -1/2  -1   8     -37.95107799      -154106.970    -0.999
   2   2s1/2  1/2  -1   2     -37.95106997       154107.017     0.999
                                                      0.047    -0.000

   2   2p3/2 -3/2  -2  10     -31.08444256       -25845.284    -0.998
   2   2p3/2 -1/2  -2   3     -31.08444059        -8615.197    -0.333
   2   2p1/2 -1/2   1   5     -31.50743144       -45066.370     0.332
   2   2p3/2  1/2  -2   2     -31.08443862         8614.995     0.333
   2   2p1/2  1/2   1   2     -31.50743336        45066.563    -0.332
   2   2p3/2  3/2  -2   2     -31.08443665        25845.292     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.25439416       -20975.514    -1.000
   2   3s1/2  1/2  -1   3      -3.25437377        20975.496     1.000
                                                     -0.018     0.000

   2   3p3/2 -3/2  -2  14      -1.53188029        -2910.883    -1.000
   2   3p3/2 -1/2  -2   3      -1.53187388         -970.627    -0.333
   2   3p1/2 -1/2   1   5      -1.57902586        -5091.761     0.333
   2   3p3/2  1/2  -2   3      -1.53186748          969.960     0.334
   2   3p1/2  1/2   1   3      -1.57903230         5092.434    -0.333
   2   3p3/2  3/2  -2   3      -1.53186107         2910.877     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.81114471     -2023759.133    -0.991
   3   1s1/2  1/2  -1   1    -391.81114517      2023759.130     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.75270755      -180127.496    -0.998
   3   2s1/2  1/2  -1   2     -42.75269423       180127.569     0.998
                                                      0.074    -0.000

   3   2p3/2 -3/2  -2   9     -35.35736084       -30274.683    -0.998
   3   2p3/2 -1/2  -2   3     -35.35735744       -10091.729    -0.333
   3   2p1/2 -1/2   1   5     -35.87763842       -53011.457     0.332
   3   2p3/2  1/2  -2   7     -35.35735403        10091.397     0.333
   3   2p1/2  1/2   1   2     -35.87764175        53011.776    -0.332
   3   2p3/2  3/2  -2   2     -35.35735063        30274.696     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.78258223       -25061.345    -1.000
   3   3s1/2  1/2  -1   3      -3.78255089        25061.312     1.000
                                                     -0.033     0.000

   3   3p3/2 -3/2  -2  14      -1.87575184        -3525.825    -1.000
   3   3p3/2 -1/2  -2   3      -1.87574188        -1175.767    -0.333
   3   3p1/2 -1/2   1   5      -1.93587793        -6195.629     0.333
   3   3p3/2  1/2  -2   3      -1.87573191         1174.781     0.334
   3   3p1/2  1/2   1   3      -1.93588795         6196.623    -0.333
   3   3p3/2  3/2  -2   3      -1.87572195         3525.816     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.18254974     -2312262.436    -0.990
   4   1s1/2  1/2  -1   2    -430.18279193      2312259.279     0.990
                                                     -3.156     0.000

   4   2s1/2 -1/2  -1   7     -47.95451297      -209259.055    -0.998
   4   2s1/2  1/2  -1   3     -47.97022332       209173.286     0.998
                                                    -85.769     0.000

   4   2p3/2 -3/2  -2   9     -40.01791540       -35221.186    -0.998
   4   2p3/2 -1/2  -2   4     -40.02198987       -11551.330    -0.350
   4   2p1/2 -1/2   1   5     -40.66033279       -62110.593     0.349
   4   2p3/2  1/2  -2   3     -40.02611579        11935.652     0.315
   4   2p1/2  1/2   1   3     -40.65629578        61740.990    -0.314
   4   2p3/2  3/2  -2   3     -40.03029519        35206.686     0.998
                                                      0.219     0.000

   4   3s1/2 -1/2  -1  10      -4.38955188       -29727.111    -1.000
   4   3s1/2  1/2  -1   3      -4.42686644        29760.142     1.000
                                                     33.031    -0.000

   4   3p3/2 -3/2  -2  13      -2.29041431        -4233.366    -1.000
   4   3p3/2 -1/2  -2   4      -2.29930622        -1160.035    -0.653
   4   3p1/2 -1/2   1   5      -2.39378680        -7738.141     0.653
   4   3p3/2  1/2  -2   4      -2.31032992         2373.575    -0.154
   4   3p1/2  1/2   1   4      -2.38271421         6517.068     0.154
   4   3p3/2  3/2  -2   3      -2.32679359         4240.955     1.000
                                                      0.056    -0.000

  ---------------------------------------------------------
                                                    -55.618
                                      (S)           -55.893
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004782

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.24857080      -345266.313    -0.997
   5   1s1/2  1/2  -1   2    -109.24857177       345266.305     0.997
                                                     -0.007     0.000

   5   2s1/2 -1/2  -1  12      -6.60069227       -23321.738    -1.000
   5   2s1/2  1/2  -1   2      -6.60069380        23321.738     1.000
                                                     -0.000     0.000

   5   2p3/2 -3/2  -2  19      -3.81360048        -3540.977    -1.000
   5   2p3/2 -1/2  -2   4      -3.81360118        -1180.262    -0.333
   5   2p1/2 -1/2   1   5      -3.84590106        -6000.522     0.333
   5   2p3/2  1/2  -2   3      -3.81360187         1180.389     0.333
   5   2p1/2  1/2   1   3      -3.84590037         6000.396    -0.333
   5   2p3/2  3/2  -2   2      -3.81360256         3540.977     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    -355.52258785     -1761375.014    -0.992
   6   1s1/2  1/2  -1   2    -355.52259035      1761375.002     0.992
                                                     -0.012     0.000

   6   2s1/2 -1/2  -1   8     -38.01917026      -154124.931    -0.999
   6   2s1/2  1/2  -1   2     -38.01918403       154124.870     0.999
                                                     -0.061     0.000

   6   2p3/2 -3/2  -2  10     -31.15313632       -25848.391    -0.998
   6   2p3/2 -1/2  -2   3     -31.15314030        -8615.925    -0.333
   6   2p1/2 -1/2   1   5     -31.57619014       -45071.925     0.332
   6   2p3/2  1/2  -2   3     -31.15314428         8616.333     0.333
   6   2p1/2  1/2   1   2     -31.57618622        45071.528    -0.332
   6   2p3/2  3/2  -2   2     -31.15314826        25848.381     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.29705217       -21066.414    -1.000
   6   3s1/2  1/2  -1   3      -3.29709135        21066.423     1.000
                                                      0.009    -0.000

   6   3p3/2 -3/2  -2  14      -1.57072883        -2931.027    -1.000
   6   3p3/2 -1/2  -2   3      -1.57074193         -976.329    -0.334
   6   3p1/2 -1/2   1   5      -1.61828831        -5127.310     0.334
   6   3p3/2  1/2  -2   3      -1.57075504          977.691     0.332
   6   3p1/2  1/2   1   3      -1.61827519         5125.948    -0.332
   6   3p3/2  3/2  -2   3      -1.57076816         2931.027     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000046

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.88204881     -2023760.443    -0.991
   7   1s1/2  1/2  -1   2    -391.88205081      2023760.432     0.991
                                                     -0.010     0.000

   7   2s1/2 -1/2  -1   7     -42.82017605      -180147.342    -0.998
   7   2s1/2  1/2  -1   2     -42.82018774       180147.288     0.998
                                                     -0.054     0.000

   7   2p3/2 -3/2  -2   9     -35.42549016       -30278.070    -0.998
   7   2p3/2 -1/2  -2   3     -35.42549351       -10092.525    -0.333
   7   2p1/2 -1/2   1   5     -35.94584188       -53017.519     0.332
   7   2p3/2  1/2  -2   3     -35.42549685        10092.852     0.333
   7   2p1/2  1/2   1   2     -35.94583859        53017.201    -0.332
   7   2p3/2  3/2  -2   2     -35.42550019        30278.061     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -3.82403136       -25158.879    -1.000
   7   3s1/2  1/2  -1   3      -3.82406207        25158.891     1.000
                                                      0.012    -0.000

   7   3p3/2 -3/2  -2  14      -1.91376476        -3547.649    -1.000
   7   3p3/2 -1/2  -2   3      -1.91377502        -1182.043    -0.334
   7   3p1/2 -1/2   1   5      -1.97433748        -6234.116     0.333
   7   3p3/2  1/2  -2   3      -1.91378529         1183.057     0.333
   7   3p1/2  1/2   1   3      -1.97432720         6233.101    -0.333
   7   3p3/2  3/2  -2   3      -1.91379556         3547.650     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.17733422     -2312263.271    -0.990
   8   1s1/2  1/2  -1   2    -430.17757425      2312260.143     0.990
                                                     -3.128     0.000

   8   2s1/2 -1/2  -1   7     -47.94803949      -209265.578    -0.998
   8   2s1/2  1/2  -1   3     -47.96360924       209180.591     0.998
                                                    -84.987     0.000

   8   2p3/2 -3/2  -2   9     -40.01166688       -35222.320    -0.998
   8   2p3/2 -1/2  -2   4     -40.01570532       -11553.353    -0.349
   8   2p1/2 -1/2   1   5     -40.65403261       -62111.088     0.348
   8   2p3/2  1/2  -2   3     -40.01979430        11934.232     0.316
   8   2p1/2  1/2   1   3     -40.65003173        61744.795    -0.314
   8   2p3/2  3/2  -2   3     -40.02393580        35207.952     0.998
                                                      0.217     0.000

   8   3s1/2 -1/2  -1  10      -4.37472851       -29762.346    -1.000
   8   3s1/2  1/2  -1   3      -4.41170537        29795.022     1.000
                                                     32.676    -0.000

   8   3p3/2 -3/2  -2  13      -2.27443953        -4241.084    -1.000
   8   3p3/2 -1/2  -2   4      -2.28328113        -1162.404    -0.651
   8   3p1/2 -1/2   1   5      -2.37769658        -7751.514     0.651
   8   3p3/2  1/2  -2   4      -2.29422860         2364.109    -0.149
   8   3p1/2  1/2   1   4      -2.36670090         6542.352     0.149
   8   3p3/2  3/2  -2   3      -2.31049832         4248.585     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -55.179
                                      (S)           -55.439
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003969


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0410119826
                  INT       -0.0410119826     RAT   1.0000000000
 IT   1  spin     DNS       -0.0012156053
                  INT       -0.0012156053     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000186546
                  INT        0.0000186546     RAT   1.0000000000
 IT   2  charge   DNS       -0.0151108123
                  INT       -0.0151108123     RAT   1.0000000000
 IT   2  spin     DNS       -0.0016516855
                  INT       -0.0016516855     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002742911
                  INT       -0.0002742911     RAT   1.0000000000
 IT   3  charge   DNS       -0.0081194697
                  INT       -0.0081194697     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034805163
                  INT       -0.0034805163     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001742914
                  INT       -0.0001742914     RAT   1.0000000000
 IT   4  charge   DNS       -0.0013996845
                  INT       -0.0013996845     RAT   1.0000000000
 IT   4  spin     DNS       -0.0089821111
                  INT       -0.0089821111     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001160253
                  INT        0.0001160253     RAT   1.0000000000
 IT   5  charge   DNS       -0.0387849868
                  INT       -0.0387849868     RAT   1.0000000000
 IT   5  spin     DNS       -0.0011035806
                  INT       -0.0011035806     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000131779
                  INT       -0.0000131779     RAT   1.0000000000
 IT   6  charge   DNS       -0.0625026888
                  INT       -0.0625026888     RAT   1.0000000000
 IT   6  spin     DNS       -0.0051576035
                  INT       -0.0051576035     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000362156
                  INT       -0.0000362156     RAT   1.0000000000
 IT   7  charge   DNS       -0.0686545272
                  INT       -0.0686545272     RAT   1.0000000000
 IT   7  spin     DNS       -0.0064982004
                  INT       -0.0064982004     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000414345
                  INT       -0.0000414345     RAT   1.0000000000
 IT   8  charge   DNS       -0.0581782479
                  INT       -0.0581782479     RAT   1.0000000000
 IT   8  spin     DNS        0.0012619560
                  INT        0.0012619560     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009705634
                  INT       -0.0009705634     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0912228596
 <SCF>:     TOTDOSEF    23.9443526444  TOTDOSEFX   23.9443526444

 <CHRDNS>:  TOTNOS       9.0912228596  DQ           0.0912228596
 <CHRDNS>:  TOTDOS      23.9443526444  TOTDOSX     23.9443526444


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.09122286 els.
 E_F CORRECTION     -0.00380979
 NEW FERMI ENERGY    0.76316226


  33 E= 0.7632 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0998   1.0465    0.0065  -0.0022  -0.00000  0.00000    -6.05 s     -0.00
  p    1.0173   1.5915    0.0190  -0.0095   0.00031 -0.00002     0.04 ns     0.00
  d    1.4896   0.3610    0.0745   0.0018  -0.00157 -0.00003    -0.02 cor   -0.00
  f    0.3716   0.0652    0.0109   0.0007  -0.00017  0.00004   -0.01
 sum   2.9784   3.0642    0.1109  -0.0093  -0.00144 -0.00001    -6.04 v+c   -6.04
 E_band         1.46496655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1036   0.5811    0.0025  -0.0024  -0.00000  0.00000   -11.91 s      0.02
  p    1.3332   0.7429   -0.0871  -0.0041   0.00039 -0.00006    -0.03 ns    -0.00
  d   14.3480   2.6371   -1.1849  -0.0091   0.04733 -0.00146    -0.25 cor    0.02
  f    0.3710   0.0741    0.0109   0.0006   0.00001  0.00004   -0.01
 sum  16.1558   4.0353   -1.2586  -0.0149   0.04773 -0.00147   -12.20 v+c  -12.18
 E_band         2.50332858 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6229    0.0029  -0.0024  -0.00000  0.00000   -12.05 s      0.04
  p    1.2482   0.8084   -0.0666  -0.0049   0.00040 -0.00005    -0.01 ns    -0.00
  d   15.4411   3.0335   -1.2269  -0.0189   0.05741 -0.00105    -0.20 cor    0.04
  f    0.3606   0.0705    0.0104   0.0006  -0.00001  0.00004   -0.01
 sum  17.1521   4.5352   -1.2802  -0.0256   0.05780 -0.00105   -12.27 v+c  -12.23
 E_band         2.82486421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0987   0.6900    0.0029   0.0036  -0.00000 -0.00000    24.53 s    -55.89
  p    1.1647   0.9178   -0.0504   0.0046   0.00040 -0.00011    -0.19 ns     0.28
  d   10.2668   4.9174   -0.9617   0.2734   0.06664 -0.00137    -1.49 cor  -55.62
  f    0.3629   0.0692    0.0125   0.0009   0.00001  0.00005   -0.01
 sum  11.8930   6.5944   -0.9967   0.2825   0.06704 -0.00144    22.84 v+c  -32.78
 E_band         4.06552661 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2633   0.9967    0.0223  -0.0027  -0.00000  0.00000    -7.04 s     -0.01
  p    1.1224   1.5067    0.0208  -0.0091  -0.00018  0.00000     0.04 ns    -0.00
  d    1.6222   0.4077   -0.1019   0.0018  -0.00293 -0.00022    -0.02 cor   -0.01
  f    0.2751   0.0694   -0.0127   0.0009  -0.00083 -0.00001   -0.01
 sum   3.2829   2.9804   -0.0715  -0.0091  -0.00393 -0.00022    -7.03 v+c   -7.04
 E_band         1.41003650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1905   0.5734    0.0092  -0.0021  -0.00000  0.00000   -10.26 s     -0.06
  p    1.2044   0.8121   -0.0479  -0.0039  -0.00039 -0.00001     0.02 ns     0.00
  d   10.3258   2.6671   -0.0632  -0.0344  -0.00734 -0.00042     0.01 cor   -0.06
  f    0.3137   0.0791   -0.0134   0.0009  -0.00089 -0.00001   -0.01
 sum  12.0344   4.1316   -0.1152  -0.0396  -0.00862 -0.00044   -10.24 v+c  -10.31
 E_band         2.44798609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1963   0.6100    0.0102  -0.0022  -0.00000  0.00000   -10.85 s     -0.05
  p    1.1697   0.8655   -0.0375  -0.0045  -0.00037 -0.00001     0.03 ns     0.00
  d   13.3839   3.0469    0.0760  -0.0432  -0.01785 -0.00027     0.07 cor   -0.05
  f    0.2996   0.0754   -0.0130   0.0009  -0.00086 -0.00001   -0.01
 sum  15.0494   4.5979    0.0356  -0.0490  -0.01908 -0.00029   -10.76 v+c  -10.81
 E_band         2.74759298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7632 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2023   0.6552    0.0112   0.0036  -0.00000 -0.00000    22.71 s    -55.44
  p    1.1483   0.9309   -0.0325   0.0046  -0.00032 -0.00007    -0.14 ns     0.26
  d   19.9561   4.1925    2.1464   0.3685   0.02769 -0.00805    -4.47 cor  -55.18
  f    0.2909   0.0732   -0.0118   0.0012  -0.00083 -0.00000   -0.01
 sum  21.5976   5.8517    2.1134   0.3779   0.02654 -0.00812    18.09 v+c  -37.09
 E_band         3.54752815 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.9444   9.0000             0.1208           -0.00286
 E_band         5.26171578 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.064222191140553     
 <SCF>:   QEL    22.035295834482536     
 <SCF>:   QEL    22.535239163561869     
 <SCF>:   QEL    24.594374364802039     
 <SCF>:   QEL    12.980413078949489     
 <SCF>:   QEL    22.131618560978239     
 <SCF>:   QEL    22.597850529556169     
 <SCF>:   QEL    23.851726021726648     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.06422   0.06422  -0.00000    1   0.09609  -0.06732
       2   721  22  22.03530   0.03530   0.00000    1   0.09609  -0.06732
       3   721  23  22.53524  -0.46476   0.00000    1   0.09609  -0.06732
       4   721  24  24.59437   0.59437   0.00000    1   0.09609  -0.06732
       5   721  13  12.98041  -0.01959   0.00000    2  -0.09609   0.06732
       6   721  22  22.13162   0.13162   0.00000    2  -0.09609   0.06732
       7   721  23  22.59785  -0.40215  -0.00000    2  -0.09609   0.06732
       8   721  24  23.85173  -0.14827   0.00000    2  -0.09609   0.06732

     total energy       -3090.10649498

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768654
 *******************************************************************************

     rms-error for type  1:  V =  2.7258D-01     B =  5.1652D-03
     rms-error for type  2:  V =  3.7024D-01     B =  5.3170D-03
     rms-error for type  3:  V =  6.6028D+00     B =  7.8498D-03
     rms-error for type  4:  V =  5.4426D+00     B =  6.1275D-02
     rms-error for type  5:  V =  2.3121D-01     B =  5.4144D-03
     rms-error for type  6:  V =  3.2651D+00     B =  1.2654D-02
     rms-error for type  7:  V =  4.4676D+00     B =  1.3687D-02
     rms-error for type  8:  V =  2.1943D+00     B =  3.8456D-02
     iter.   2     average:  V =  6.6028D+00     B =  6.1275D-02

     execution time for last iteration        10.338 sec


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


 *******************************************************************************
   2 ERR 0.660E+01 0.613E-01 EF  0.76316 -0.00381 D  23.944 M   0.1208  -0.0029
     ETOT      -3090.10649498    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.286323     2     2    core     -
          Al     1  13   2  s  1/2      -6.641452     2     4    core     -
          Al     1  13   2  p  1/2      -3.886494
          Al     1  13   2  p  3/2      -3.854209     6    10    core     -

          Ti     2  22   1  s  1/2    -355.466129     2     2    core     -
          Ti     2  22   2  s  1/2     -37.964973     2     4    core     -
          Ti     2  22   2  p  1/2     -31.521535
          Ti     2  22   2  p  3/2     -31.098525     6    10    core     -
          Ti     2  22   3  s  1/2      -3.261021     2    12    core     -
          Ti     2  22   3  p  1/2      -1.584971
          Ti     2  22   3  p  3/2      -1.537731     6    18    core     -

          V      3  23   1  s  1/2    -391.887058     2     2    core     -
          V      3  23   2  s  1/2     -42.826038     2     4    core     -
          V      3  23   2  p  1/2     -35.951545
          V      3  23   2  p  3/2     -35.431212     6    10    core     -
          V      3  23   3  s  1/2      -3.835657     2    12    core     -
          V      3  23   3  p  1/2      -1.986945
          V      3  23   3  p  3/2      -1.926517     6    18    core     -

          Cr     4  24   1  s  1/2    -430.159703     2     2    core     -
          Cr     4  24   2  s  1/2     -47.942691     2     4    core     -
          Cr     4  24   2  p  1/2     -40.638202
          Cr     4  24   2  p  3/2     -40.004074     6    10    core     -
          Cr     4  24   3  s  1/2      -4.388957     2    12    core     -
          Cr     4  24   3  p  1/2      -2.365122
          Cr     4  24   3  p  3/2      -2.289251     6    18    core     -

          Al     5  13   1  s  1/2    -109.257389     2     2    core     -
          Al     5  13   2  s  1/2      -6.608241     2     4    core     -
          Al     5  13   2  p  1/2      -3.853449
          Al     5  13   2  p  3/2      -3.821141     6    10    core     -

          Ti     6  22   1  s  1/2    -355.522499     2     2    core     -
          Ti     6  22   2  s  1/2     -38.018878     2     4    core     -
          Ti     6  22   2  p  1/2     -31.575971
          Ti     6  22   2  p  3/2     -31.152917     6    10    core     -
          Ti     6  22   3  s  1/2      -3.291969     2    12    core     -
          Ti     6  22   3  p  1/2      -1.612743
          Ti     6  22   3  p  3/2      -1.565159     6    18    core     -

          V      7  23   1  s  1/2    -391.944466     2     2    core     -
          V      7  23   2  s  1/2     -42.880770     2     4    core     -
          V      7  23   2  p  1/2     -36.006873
          V      7  23   2  p  3/2     -35.486489     6    10    core     -
          V      7  23   3  s  1/2      -3.866910     2    12    core     -
          V      7  23   3  p  1/2      -2.015413
          V      7  23   3  p  3/2      -1.954612     6    18    core     -

          Cr     8  24   1  s  1/2    -430.224144     2     2    core     -
          Cr     8  24   2  s  1/2     -48.004136     2     4    core     -
          Cr     8  24   2  p  1/2     -40.700301
          Cr     8  24   2  p  3/2     -40.066115     6    10    core     -
          Cr     8  24   3  s  1/2      -4.427925     2    12    core     -
          Cr     8  24   3  p  1/2      -2.401733
          Cr     8  24   3  p  3/2      -2.325478     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28632660      -345265.594    -0.997
   1   1s1/2  1/2  -1   2    -109.28631986       345265.602     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.64145649       -23315.875    -1.000
   1   2s1/2  1/2  -1   3      -6.64144850        23315.874     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85421332        -3539.595    -1.000
   1   2p3/2 -1/2  -2   3      -3.85421015        -1180.156    -0.333
   1   2p1/2 -1/2   1   5      -3.88649226        -5997.847     0.333
   1   2p3/2  1/2  -2   2      -3.85420698         1179.574     0.333
   1   2p1/2  1/2   1   3      -3.88649543         5998.427    -0.333
   1   2p3/2  3/2  -2   2      -3.85420381         3539.596     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    -355.46613023     -1761374.274    -0.992
   2   1s1/2  1/2  -1   2    -355.46612823      1761374.274     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -37.96498257      -154112.844    -0.999
   2   2s1/2  1/2  -1   2     -37.96496321       154112.938     0.999
                                                      0.094    -0.000

   2   2p3/2 -3/2  -2  10     -31.09853314       -25846.276    -0.998
   2   2p3/2 -1/2  -2   3     -31.09852785        -8615.699    -0.333
   2   2p1/2 -1/2   1   5     -31.52153240       -45067.893     0.332
   2   2p3/2  1/2  -2   2     -31.09852256         8615.157     0.333
   2   2p1/2  1/2   1   2     -31.52153761        45068.419    -0.332
   2   2p3/2  3/2  -2   2     -31.09851726        25846.292     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26104716       -20997.670    -1.000
   2   3s1/2  1/2  -1   3      -3.26099503        20997.640     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.53775694        -2915.700    -1.000
   2   3p3/2 -1/2  -2   3      -1.53773996         -972.783    -0.332
   2   3p1/2 -1/2   1   5      -1.58496253        -5099.491     0.332
   2   3p3/2  1/2  -2   3      -1.53772299          971.018     0.334
   2   3p1/2  1/2   1   3      -1.58497954         5101.263    -0.334
   2   3p3/2  3/2  -2   3      -1.53770604         2915.693     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.064
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.88705900     -2023760.006    -0.991
   3   1s1/2  1/2  -1   2    -391.88705649      2023760.011     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.82605575      -180143.726    -0.998
   3   2s1/2  1/2  -1   2     -42.82602029       180143.908     0.998
                                                      0.181    -0.000

   3   2p3/2 -3/2  -2   9     -35.43122583       -30277.395    -0.998
   3   2p3/2 -1/2  -2   4     -35.43121628       -10092.936    -0.333
   3   2p1/2 -1/2   1   5     -35.95153986       -53015.788     0.332
   3   2p3/2  1/2  -2   3     -35.43120673        10092.004     0.333
   3   2p1/2  1/2   1   3     -35.95154923        53016.689    -0.332
   3   2p3/2  3/2  -2   2     -35.43119718        30277.426     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.83570287       -25131.902    -1.000
   3   3s1/2  1/2  -1   3      -3.83561177        25131.844     1.000
                                                     -0.058     0.000

   3   3p3/2 -3/2  -2  14      -1.92656188        -3541.850    -1.000
   3   3p3/2 -1/2  -2   3      -1.92653207        -1182.089    -0.332
   3   3p1/2 -1/2   1   5      -1.98693047        -6222.141     0.332
   3   3p3/2  1/2  -2   3      -1.92650230         1179.146     0.335
   3   3p1/2  1/2   1   3      -1.98696033         6225.097    -0.334
   3   3p3/2  3/2  -2   3      -1.92647255         3541.837     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000033

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.15958894     -2312257.204    -0.990
   4   1s1/2  1/2  -1   2    -430.15981649      2312254.145     0.990
                                                     -3.058     0.000

   4   2s1/2 -1/2  -1   7     -47.93500990      -209252.705    -0.998
   4   2s1/2  1/2  -1   3     -47.95037422       209168.737     0.998
                                                    -83.968     0.000

   4   2p3/2 -3/2  -2   9     -39.99802349       -35219.651    -0.998
   4   2p3/2 -1/2  -2   4     -40.00200809       -11554.919    -0.349
   4   2p1/2 -1/2   1   5     -40.64022677       -62104.268     0.348
   4   2p3/2  1/2  -2   3     -40.00604188        11930.655     0.316
   4   2p1/2  1/2   1   3     -40.63628003        61742.942    -0.315
   4   2p3/2  3/2  -2   3     -40.01012677        35205.456     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.37071377       -29731.033    -1.000
   4   3s1/2  1/2  -1   3      -4.40720085        29763.528     1.000
                                                     32.495    -0.000

   4   3p3/2 -3/2  -2  13      -2.27146952        -4234.045    -1.000
   4   3p3/2 -1/2  -2   4      -2.28021993        -1160.788    -0.648
   4   3p1/2 -1/2   1   5      -2.37417983        -7738.621     0.648
   4   3p3/2  1/2  -2   4      -2.29103968         2345.530    -0.143
   4   3p1/2  1/2   1   4      -2.36331197         6546.464     0.143
   4   3p3/2  3/2  -2   3      -2.30703536         4241.516     1.000
                                                      0.055    -0.000

  ---------------------------------------------------------
                                                    -54.261
                                      (S)           -54.531
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004725

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.25739167      -345267.574    -0.997
   5   1s1/2  1/2  -1   2    -109.25738677       345267.576     0.997
                                                      0.002    -0.000

   5   2s1/2 -1/2  -1  12      -6.60824367       -23325.590    -1.000
   5   2s1/2  1/2  -1   2      -6.60823788        23325.590     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.82114463        -3541.847    -1.000
   5   2p3/2 -1/2  -2   3      -3.82114239        -1180.821    -0.333
   5   2p1/2 -1/2   1   5      -3.85344765        -6001.710     0.333
   5   2p3/2  1/2  -2   2      -3.82114015         1180.410     0.333
   5   2p1/2  1/2   1   3      -3.85344989         6002.120    -0.333
   5   2p3/2  3/2  -2   2      -3.82113790         3541.848     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    -355.52249955     -1761374.872    -0.992
   6   1s1/2  1/2  -1   1    -355.52249911      1761374.869     0.992
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   8     -38.01888735      -154128.151    -0.999
   6   2s1/2  1/2  -1   2     -38.01886916       154128.249     0.999
                                                      0.098    -0.000

   6   2p3/2 -3/2  -2  10     -31.15292420       -25848.868    -0.998
   6   2p3/2 -1/2  -2   3     -31.15291940        -8616.538    -0.333
   6   2p1/2 -1/2   1   5     -31.57596862       -45072.313     0.332
   6   2p3/2  1/2  -2   3     -31.15291461         8616.047     0.333
   6   2p1/2  1/2   1   2     -31.57597332        45072.787    -0.332
   6   2p3/2  3/2  -2   2     -31.15290981        25848.885     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.29199683       -21081.335    -1.000
   6   3s1/2  1/2  -1   3      -3.29194131        21081.333     1.000
                                                     -0.002    -0.000

   6   3p3/2 -3/2  -2  14      -1.56518624        -2934.146    -1.000
   6   3p3/2 -1/2  -2   3      -1.56516783         -979.005    -0.332
   6   3p1/2 -1/2   1   5      -1.61273402        -5131.051     0.332
   6   3p3/2  1/2  -2   3      -1.56514944          977.095     0.334
   6   3p1/2  1/2   1   3      -1.61275243         5132.962    -0.334
   6   3p3/2  3/2  -2   3      -1.56513106         2934.144     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.092
                                      (S)             0.093
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.94446615     -2023760.704    -0.991
   7   1s1/2  1/2  -1   2    -391.94446506      2023760.705     0.991
                                                      0.002    -0.000

   7   2s1/2 -1/2  -1   7     -42.88078758      -180160.787    -0.998
   7   2s1/2  1/2  -1   2     -42.88075260       180160.977     0.998
                                                      0.190    -0.000

   7   2p3/2 -3/2  -2   9     -35.48650284       -30280.254    -0.998
   7   2p3/2 -1/2  -2   3     -35.48649360       -10093.874    -0.333
   7   2p1/2 -1/2   1   5     -36.00686865       -53020.661     0.332
   7   2p3/2  1/2  -2   3     -35.48648435        10092.973     0.333
   7   2p1/2  1/2   1   3     -36.00687771        53021.530    -0.332
   7   2p3/2  3/2  -2   2     -35.48647511        30280.286     0.998
                                                     -0.000    -0.000

   7   3s1/2 -1/2  -1  11      -3.86695861       -25221.626    -1.000
   7   3s1/2  1/2  -1   3      -3.86686232        25221.592     1.000
                                                     -0.034     0.000

   7   3p3/2 -3/2  -2  14      -1.95465975        -3561.873    -1.000
   7   3p3/2 -1/2  -2   4      -1.95462801        -1188.859    -0.332
   7   3p1/2 -1/2   1   5      -2.01539759        -6256.437     0.332
   7   3p3/2  1/2  -2   3      -1.95459630         1185.727     0.335
   7   3p1/2  1/2   1   3      -2.01542936         6259.577    -0.334
   7   3p3/2  3/2  -2   3      -1.95456463         3561.865     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.156
                                      (S)             0.157
  *********************************************************


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22403088     -2312258.446    -0.990
   8   1s1/2  1/2  -1   2    -430.22425782      2312255.394     0.990
                                                     -3.052     0.000

   8   2s1/2 -1/2  -1   7     -47.99646886      -209270.792    -0.998
   8   2s1/2  1/2  -1   3     -48.01180562       209186.968     0.998
                                                    -83.824     0.000

   8   2p3/2 -3/2  -2   9     -40.06007585       -35222.695    -0.998
   8   2p3/2 -1/2  -2   4     -40.06405320       -11556.266    -0.349
   8   2p1/2 -1/2   1   5     -40.70232167       -62109.163     0.348
   8   2p3/2  1/2  -2   3     -40.06807956        11931.306     0.316
   8   2p1/2  1/2   1   3     -40.69838220        61748.506    -0.315
   8   2p3/2  3/2  -2   3     -40.07215683        35208.525     0.998
                                                      0.214     0.000

   8   3s1/2 -1/2  -1  10      -4.40969578       -29820.861    -1.000
   8   3s1/2  1/2  -1   3      -4.44615498        29853.037     1.000
                                                     32.176    -0.000

   8   3p3/2 -3/2  -2  13      -2.30769742        -4254.354    -1.000
   8   3p3/2 -1/2  -2   4      -2.31646009        -1166.498    -0.647
   8   3p1/2 -1/2   1   5      -2.41077598        -7774.428     0.647
   8   3p3/2  1/2  -2   4      -2.32728835         2350.292    -0.141
   8   3p1/2  1/2   1   4      -2.39990040         6583.311     0.141
   8   3p3/2  3/2  -2   3      -2.34325996         4261.716     1.000
                                                      0.040    -0.000

  ---------------------------------------------------------
                                                    -54.446
                                      (S)           -54.700
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003773


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0408705601
                  INT       -0.0408705601     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005195840
                  INT       -0.0005195840     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000199680
                  INT        0.0000199680     RAT   1.0000000000
 IT   2  charge   DNS       -0.0216050722
                  INT       -0.0216050722     RAT   1.0000000000
 IT   2  spin     DNS       -0.0041384620
                  INT       -0.0041384620     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001431530
                  INT       -0.0001431530     RAT   1.0000000000
 IT   3  charge   DNS       -0.0108936691
                  INT       -0.0108936691     RAT   1.0000000000
 IT   3  spin     DNS       -0.0062494852
                  INT       -0.0062494852     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000911495
                  INT        0.0000911495     RAT   1.0000000000
 IT   4  charge   DNS       -0.0094488926
                  INT       -0.0094488926     RAT   1.0000000000
 IT   4  spin     DNS       -0.0074310894
                  INT       -0.0074310894     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002231093
                  INT        0.0002231093     RAT   1.0000000000
 IT   5  charge   DNS       -0.0391952612
                  INT       -0.0391952612     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008920716
                  INT       -0.0008920716     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000425923
                  INT       -0.0000425923     RAT   1.0000000000
 IT   6  charge   DNS       -0.0647561989
                  INT       -0.0647561989     RAT   1.0000000000
 IT   6  spin     DNS       -0.0035886776
                  INT       -0.0035886776     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002318260
                  INT       -0.0002318260     RAT   1.0000000000
 IT   7  charge   DNS       -0.0630256042
                  INT       -0.0630256042     RAT   1.0000000000
 IT   7  spin     DNS       -0.0046999949
                  INT       -0.0046999949     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0003287965
                  INT       -0.0003287965     RAT   1.0000000000
 IT   8  charge   DNS       -0.0419447226
                  INT       -0.0419447226     RAT   1.0000000000
 IT   8  spin     DNS        0.0089062781
                  INT        0.0089062781     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009108983
                  INT       -0.0009108983     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3002701097
 <SCF>:     TOTDOSEF    24.5672219592  TOTDOSEFX   24.5672219592

 <CHRDNS>:  TOTNOS       9.3002701097  DQ           0.3002701097
 <CHRDNS>:  TOTDOS      24.5672219592  TOTDOSX     24.5672219592


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.30027011 els.
 E_F CORRECTION     -0.01222239
 NEW FERMI ENERGY    0.75093987


  33 E= 0.7509 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   1.0410    0.0082  -0.0023  -0.00000  0.00000    -6.20 s      0.01
  p    1.0684   1.5693    0.0345  -0.0089   0.00152 -0.00001     0.04 ns     0.00
  d    1.6506   0.3505    0.0879   0.0023  -0.00709 -0.00003    -0.02 cor    0.01
  f    0.3815   0.0650    0.0086   0.0008  -0.00230  0.00004   -0.01
 sum   3.2034   3.0258    0.1392  -0.0081  -0.00787  0.00000    -6.20 v+c   -6.19
 E_band         1.42842367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1045   0.5757    0.0046  -0.0024  -0.00000  0.00000   -11.82 s      0.06
  p    1.3442   0.7263   -0.0430  -0.0029   0.00161 -0.00006    -0.06 ns    -0.00
  d   12.4911   2.4708   -0.8878  -0.0161   0.08272 -0.00167    -0.27 cor    0.06
  f    0.3814   0.0736    0.0095   0.0007  -0.00207  0.00005   -0.01
 sum  14.3212   3.8464   -0.9167  -0.0206   0.08226 -0.00169   -12.16 v+c  -12.10
 E_band         2.34480169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1013   0.6330    0.0050  -0.0024  -0.00000  0.00000   -12.10 s      0.13
  p    1.2422   0.8205   -0.0233  -0.0040   0.00153 -0.00005    -0.02 ns    -0.00
  d   11.6309   3.5120   -0.3101  -0.0392   0.06264 -0.00039     0.02 cor    0.13
  f    0.3783   0.0710    0.0091   0.0007  -0.00210  0.00004   -0.01
 sum  13.3527   5.0366   -0.3193  -0.0449   0.06207 -0.00039   -12.11 v+c  -11.98
 E_band         3.08436286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6720    0.0048   0.0033  -0.00000 -0.00000    22.67 s    -54.53
  p    1.2094   0.8769   -0.0214   0.0052   0.00162 -0.00011    -0.20 ns     0.27
  d   11.8651   4.2570   -0.8000   0.2826   0.11143 -0.00401    -2.57 cor  -54.26
  f    0.3679   0.0681    0.0108   0.0010  -0.00201  0.00005   -0.01
 sum  13.5441   5.8740   -0.8059   0.2921   0.11103 -0.00408    19.89 v+c  -34.37
 E_band         3.60427815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2796   0.9927    0.0221  -0.0026  -0.00000  0.00000    -7.04 s      0.00
  p    1.1096   1.4898    0.0292  -0.0080   0.00135 -0.00003     0.02 ns     0.00
  d    1.5960   0.3915   -0.0645   0.0030  -0.00659 -0.00018    -0.03 cor    0.00
  f    0.2676   0.0664   -0.0053   0.0009  -0.00170  0.00002   -0.01
 sum   3.2528   2.9404   -0.0185  -0.0067  -0.00694 -0.00019    -7.06 v+c   -7.06
 E_band         1.37500541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2004   0.5637    0.0109  -0.0019  -0.00000  0.00000    -9.16 s      0.09
  p    1.1671   0.7886   -0.0248  -0.0024   0.00078 -0.00004    -0.03 ns    -0.00
  d   10.1101   2.4406    0.0241  -0.0231   0.01258 -0.00117    -0.17 cor    0.09
  f    0.3041   0.0752   -0.0052   0.0009  -0.00186  0.00002   -0.01
 sum  11.7818   3.8681    0.0052  -0.0264   0.01150 -0.00119    -9.37 v+c   -9.28
 E_band         2.26410715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2055   0.6171    0.0120  -0.0020  -0.00000  0.00000   -10.07 s      0.16
  p    1.1190   0.8717   -0.0131  -0.0033   0.00083 -0.00004    -0.01 ns    -0.00
  d   15.8483   3.4942    0.4736  -0.0422   0.03337 -0.00117    -0.21 cor    0.16
  f    0.2946   0.0729   -0.0052   0.0009  -0.00182  0.00002   -0.01
 sum  17.4674   5.0558    0.4672  -0.0466   0.03238 -0.00119   -10.29 v+c  -10.14
 E_band         2.99719596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7509 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2127   0.6578    0.0129   0.0038  -0.00000 -0.00000    23.56 s    -54.70
  p    1.1079   0.9287   -0.0111   0.0059   0.00095 -0.00010    -0.18 ns     0.25
  d   21.7231   4.6451    1.7252   0.3895   0.27815 -0.00701    -4.26 cor  -54.45
  f    0.2846   0.0704   -0.0041   0.0012  -0.00176  0.00002   -0.01
 sum  23.3284   6.3019    1.7229   0.4004   0.27734 -0.00709    19.11 v+c  -35.34
 E_band         3.77851394 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.5672   9.0000             0.1312           -0.00380
 E_band         5.20805820 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.025813877500074     
 <SCF>:   QEL    21.846375441702939     
 <SCF>:   QEL    23.036594753606266     
 <SCF>:   QEL    23.873982556630040     
 <SCF>:   QEL    12.940440078079162     
 <SCF>:   QEL    21.868098767952556     
 <SCF>:   QEL    23.055822098324825     
 <SCF>:   QEL    24.301936725213519     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.02581   0.02581   0.00000    1  -0.02591   0.01815
       2   721  22  21.84638  -0.15362   0.00000    1  -0.02591   0.01815
       3   721  23  23.03659   0.03659   0.00000    1  -0.02591   0.01815
       4   721  24  23.87398  -0.12602  -0.00000    1  -0.02591   0.01815
       5   721  13  12.94044  -0.05956  -0.00000    2   0.02591  -0.01815
       6   721  22  21.86810  -0.13190  -0.00000    2   0.02591  -0.01815
       7   721  23  23.05582   0.05582  -0.00000    2   0.02591  -0.01815
       8   721  24  24.30194   0.30194   0.00000    2   0.02591  -0.01815

     total energy       -3090.24325578

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766491
 *******************************************************************************

     rms-error for type  1:  V =  5.6191D-01     B =  4.1739D-03
     rms-error for type  2:  V =  6.7872D-01     B =  6.5269D-03
     rms-error for type  3:  V =  8.5762D-01     B =  1.1083D-02
     rms-error for type  4:  V =  2.0727D+00     B =  4.9836D-02
     rms-error for type  5:  V =  1.8810D+00     B =  3.7542D-03
     rms-error for type  6:  V =  1.3693D+00     B =  7.6509D-03
     rms-error for type  7:  V =  3.1193D-01     B =  1.0490D-02
     rms-error for type  8:  V =  2.3038D+00     B =  3.7697D-02
     iter.   3     average:  V =  2.3038D+00     B =  4.9836D-02

     execution time for last iteration        11.056 sec


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


 *******************************************************************************
   3 ERR 0.230E+01 0.498E-01 EF  0.75094 -0.01222 D  24.567 M   0.1312  -0.0038
     ETOT      -3090.24325578    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.548

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.288286     2     2    core     -
          Al     1  13   2  s  1/2      -6.643243     2     4    core     -
          Al     1  13   2  p  1/2      -3.888243
          Al     1  13   2  p  3/2      -3.855955     6    10    core     -

          Ti     2  22   1  s  1/2    -355.485274     2     2    core     -
          Ti     2  22   2  s  1/2     -37.983245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.539993
          Ti     2  22   2  p  3/2     -31.116967     6    10    core     -
          Ti     2  22   3  s  1/2      -3.272105     2    12    core     -
          Ti     2  22   3  p  1/2      -1.595282
          Ti     2  22   3  p  3/2      -1.547954     6    18    core     -

          V      3  23   1  s  1/2    -391.904202     2     2    core     -
          V      3  23   2  s  1/2     -42.842411     2     4    core     -
          V      3  23   2  p  1/2     -35.968117
          V      3  23   2  p  3/2     -35.447766     6    10    core     -
          V      3  23   3  s  1/2      -3.843968     2    12    core     -
          V      3  23   3  p  1/2      -1.994531
          V      3  23   3  p  3/2      -1.933999     6    18    core     -

          Cr     4  24   1  s  1/2    -430.194523     2     2    core     -
          Cr     4  24   2  s  1/2     -47.978751     2     4    core     -
          Cr     4  24   2  p  1/2     -40.674269
          Cr     4  24   2  p  3/2     -40.040136     6    10    core     -
          Cr     4  24   3  s  1/2      -4.414747     2    12    core     -
          Cr     4  24   3  p  1/2      -2.389817
          Cr     4  24   3  p  3/2      -2.313766     6    18    core     -

          Al     5  13   1  s  1/2    -109.269096     2     2    core     -
          Al     5  13   2  s  1/2      -6.618957     2     4    core     -
          Al     5  13   2  p  1/2      -3.864164
          Al     5  13   2  p  3/2      -3.831850     6    10    core     -

          Ti     6  22   1  s  1/2    -355.541500     2     2    core     -
          Ti     6  22   2  s  1/2     -38.037464     2     4    core     -
          Ti     6  22   2  p  1/2     -31.594676
          Ti     6  22   2  p  3/2     -31.171611     6    10    core     -
          Ti     6  22   3  s  1/2      -3.304385     2    12    core     -
          Ti     6  22   3  p  1/2      -1.624457
          Ti     6  22   3  p  3/2      -1.576793     6    18    core     -

          V      7  23   1  s  1/2    -391.960715     2     2    core     -
          V      7  23   2  s  1/2     -42.896711     2     4    core     -
          V      7  23   2  p  1/2     -36.022941
          V      7  23   2  p  3/2     -35.502544     6    10    core     -
          V      7  23   3  s  1/2      -3.876210     2    12    core     -
          V      7  23   3  p  1/2      -2.024086
          V      7  23   3  p  3/2      -1.963196     6    18    core     -

          Cr     8  24   1  s  1/2    -430.224186     2     2    core     -
          Cr     8  24   2  s  1/2     -48.006649     2     4    core     -
          Cr     8  24   2  p  1/2     -40.702557
          Cr     8  24   2  p  3/2     -40.068389     6    10    core     -
          Cr     8  24   3  s  1/2      -4.428262     2    12    core     -
          Cr     8  24   3  p  1/2      -2.401697
          Cr     8  24   3  p  3/2      -2.325386     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28829149      -345266.085    -0.997
   1   1s1/2  1/2  -1   2    -109.28828032       345266.102     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.64325016       -23317.523    -1.000
   1   2s1/2  1/2  -1   3      -6.64323682        23317.520     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85596254        -3539.946    -1.000
   1   2p3/2 -1/2  -2   3      -3.85595721        -1180.471    -0.333
   1   2p1/2 -1/2   1   5      -3.88824044        -5998.236     0.333
   1   2p3/2  1/2  -2   3      -3.85595189         1179.494     0.334
   1   2p1/2  1/2   1   3      -3.88824576         5999.211    -0.333
   1   2p3/2  3/2  -2   3      -3.85594656         3539.948     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.48527548     -1761374.610    -0.992
   2   1s1/2  1/2  -1   2    -355.48527162      1761374.614     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -37.98326098      -154118.314    -0.999
   2   2s1/2  1/2  -1   2     -37.98322907       154118.467     0.999
                                                      0.153    -0.000

   2   2p3/2 -3/2  -2  10     -31.11698057       -25847.192    -0.998
   2   2p3/2 -1/2  -2   4     -31.11697176        -8616.186    -0.333
   2   2p1/2 -1/2   1   5     -31.53998849       -45069.278     0.332
   2   2p3/2  1/2  -2   3     -31.11696296         8615.284     0.333
   2   2p1/2  1/2   1   3     -31.53999716        45070.153    -0.332
   2   2p3/2  3/2  -2   2     -31.11695415        25847.218     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.27214992       -21020.923    -1.000
   2   3s1/2  1/2  -1   3      -3.27206076        21020.888     1.000
                                                     -0.035     0.000

   2   3p3/2 -3/2  -2  14      -1.54799844        -2920.910    -1.000
   2   3p3/2 -1/2  -2   4      -1.54796908         -975.164    -0.332
   2   3p1/2 -1/2   1   5      -1.59526759        -5107.778     0.331
   2   3p3/2  1/2  -2   3      -1.54793975          972.114     0.335
   2   3p1/2  1/2   1   3      -1.59529697         5110.835    -0.335
   2   3p3/2  3/2  -2   3      -1.54791045         2920.902     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.122
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000081

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.90420402     -2023760.035    -0.991
   3   1s1/2  1/2  -1   2    -391.90419919      2023760.048     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.84244562      -180149.943    -0.998
   3   2s1/2  1/2  -1   2     -42.84237635       180150.299     0.998
                                                      0.356    -0.000

   3   2p3/2 -3/2  -2   9     -35.44779415       -30278.387    -0.998
   3   2p3/2 -1/2  -2   3     -35.44777547       -10093.717    -0.333
   3   2p1/2 -1/2   1   5     -35.96810782       -53017.062     0.332
   3   2p3/2  1/2  -2   3     -35.44775680        10091.895     0.333
   3   2p1/2  1/2   1   3     -35.96812614        53018.823    -0.332
   3   2p3/2  3/2  -2   2     -35.44773812        30278.447     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.84405849       -25158.976    -1.000
   3   3s1/2  1/2  -1   3      -3.84387678        25158.879     1.000
                                                     -0.097     0.000

   3   3p3/2 -3/2  -2  14      -1.93408845        -3547.787    -1.000
   3   3p3/2 -1/2  -2   4      -1.93402869        -1185.552    -0.331
   3   3p1/2 -1/2   1   5      -1.99450102        -6230.867     0.330
   3   3p3/2  1/2  -2   3      -1.93396905         1179.657     0.336
   3   3p1/2  1/2   1   3      -1.99456080         6236.782    -0.336
   3   3p3/2  3/2  -2   3      -1.93390952         3547.766     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.271
                                      (S)             0.273
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000071

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19441488     -2312253.468    -0.990
   4   1s1/2  1/2  -1   2    -430.19463119      2312250.486     0.990
                                                     -2.982     0.000

   4   2s1/2 -1/2  -1   7     -47.97120662      -209256.392    -0.998
   4   2s1/2  1/2  -1   3     -47.98629745       209173.839     0.998
                                                    -82.553     0.000

   4   2p3/2 -3/2  -2   9     -40.03419482       -35219.890    -0.998
   4   2p3/2 -1/2  -2   4     -40.03810830       -11558.246    -0.349
   4   2p1/2 -1/2   1   5     -40.67625606       -62101.734     0.348
   4   2p3/2  1/2  -2   3     -40.04206924        11927.190     0.316
   4   2p1/2  1/2   1   3     -40.67238070        61746.956    -0.315
   4   2p3/2  3/2  -2   3     -40.04607942        35205.935     0.998
                                                      0.211     0.000

   4   3s1/2 -1/2  -1  10      -4.39681732       -29775.057    -1.000
   4   3s1/2  1/2  -1   3      -4.43267784        29806.984     1.000
                                                     31.927    -0.000

   4   3p3/2 -3/2  -2  13      -2.29628721        -4244.003    -1.000
   4   3p3/2 -1/2  -2   4      -2.30493665        -1164.110    -0.644
   4   3p1/2 -1/2   1   5      -2.39867258        -7755.506     0.644
   4   3p3/2  1/2  -2   4      -2.31560715         2327.178    -0.134
   4   3p1/2  1/2   1   4      -2.38795493         6585.167     0.134
   4   3p3/2  3/2  -2   3      -2.33124811         4251.326     1.000
                                                      0.052    -0.000

  ---------------------------------------------------------
                                                    -53.345
                                      (S)           -53.608
  *********************************************************


          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    -109.26910097      -345268.554    -0.997
   5   1s1/2  1/2  -1   2    -109.26909187       345268.562     0.997
                                                      0.008    -0.000

   5   2s1/2 -1/2  -1  12      -6.61896291       -23328.633    -1.000
   5   2s1/2  1/2  -1   3      -6.61895201        23328.633     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.83185619        -3542.536    -1.000
   5   2p3/2 -1/2  -2   3      -3.83185191        -1181.238    -0.333
   5   2p1/2 -1/2   1   5      -3.86416172        -6002.678     0.333
   5   2p3/2  1/2  -2   3      -3.83184763         1180.453     0.334
   5   2p1/2  1/2   1   3      -3.86416600         6003.461    -0.333
   5   2p3/2  3/2  -2   3      -3.83184335         3542.538     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    -355.54150068     -1761374.802    -0.992
   6   1s1/2  1/2  -1   2    -355.54149867      1761374.803     0.992
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   8     -38.03748193      -154132.304    -0.999
   6   2s1/2  1/2  -1   2     -38.03744655       154132.488     0.999
                                                      0.184    -0.000

   6   2p3/2 -3/2  -2  10     -31.17162538       -25849.517    -0.998
   6   2p3/2 -1/2  -2   4     -31.17161587        -8616.997    -0.333
   6   2p1/2 -1/2   1   5     -31.59467137       -45073.184     0.332
   6   2p3/2  1/2  -2   3     -31.17160637         8616.025     0.333
   6   2p1/2  1/2   1   3     -31.59468070        45074.125    -0.332
   6   2p3/2  3/2  -2   2     -31.17159687        25849.548     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.30443845       -21102.125    -1.000
   6   3s1/2  1/2  -1   3      -3.30433212        21102.117     1.000
                                                     -0.008     0.000

   6   3p3/2 -3/2  -2  14      -1.57684595        -2938.863    -1.000
   6   3p3/2 -1/2  -2   4      -1.57681062         -981.459    -0.331
   6   3p1/2 -1/2   1   5      -1.62443975        -5138.247     0.331
   6   3p3/2  1/2  -2   3      -1.57677533          977.794     0.335
   6   3p1/2  1/2   1   3      -1.62447506         5141.914    -0.335
   6   3p3/2  3/2  -2   3      -1.57674010         2938.860     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.175
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000081

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.96071697     -2023760.355    -0.991
   7   1s1/2  1/2  -1   2    -391.96071388      2023760.365     0.991
                                                      0.010    -0.000

   7   2s1/2 -1/2  -1   7     -42.89674745      -180165.357    -0.998
   7   2s1/2  1/2  -1   2     -42.89667478       180165.744     0.998
                                                      0.387    -0.000

   7   2p3/2 -3/2  -2   9     -35.50257335       -30280.930    -0.998
   7   2p3/2 -1/2  -2   3     -35.50255400       -10094.598    -0.333
   7   2p1/2 -1/2   1   5     -36.02293104       -53021.350     0.332
   7   2p3/2  1/2  -2   3     -35.50253464        10092.711     0.333
   7   2p1/2  1/2   1   3     -36.02295001        53023.171    -0.332
   7   2p3/2  3/2  -2   2     -35.50251530        30280.996     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.87630822       -25244.722    -1.000
   7   3s1/2  1/2  -1   3      -3.87611238        25244.638     1.000
                                                     -0.085     0.000

   7   3p3/2 -3/2  -2  14      -1.96329279        -3566.984    -1.000
   7   3p3/2 -1/2  -2   4      -1.96322826        -1192.186    -0.330
   7   3p1/2 -1/2   1   5      -2.02405436        -6263.585     0.330
   7   3p3/2  1/2  -2   3      -1.96316386         1185.826     0.336
   7   3p1/2  1/2   1   3      -2.02411889         6269.964    -0.336
   7   3p3/2  3/2  -2   3      -1.96309960         3566.964     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:  0.00000060

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22407709     -2312254.227    -0.990
   8   1s1/2  1/2  -1   2    -430.22429485      2312251.226     0.990
                                                     -3.001     0.000

   8   2s1/2 -1/2  -1   7     -47.99905486      -209267.727    -0.998
   8   2s1/2  1/2  -1   3     -48.01424400       209184.639     0.998
                                                    -83.089     0.000

   8   2p3/2 -3/2  -2   9     -40.06240931       -35221.784    -0.998
   8   2p3/2 -1/2  -2   4     -40.06634787       -11557.731    -0.349
   8   2p1/2 -1/2   1   5     -40.70455702       -62105.968     0.348
   8   2p3/2  1/2  -2   3     -40.07033450        11929.069     0.316
   8   2p1/2  1/2   1   3     -40.70065653        61748.888    -0.315
   8   2p3/2  3/2  -2   3     -40.07437102        35207.739     0.998
                                                      0.212     0.000

   8   3s1/2 -1/2  -1  10      -4.41020725       -29834.851    -1.000
   8   3s1/2  1/2  -1   3      -4.44631698        29866.825     1.000
                                                     31.973    -0.000

   8   3p3/2 -3/2  -2  13      -2.30777723        -4257.503    -1.000
   8   3p3/2 -1/2  -2   4      -2.31648118        -1167.682    -0.645
   8   3p1/2 -1/2   1   5      -2.41062795        -7779.622     0.645
   8   3p3/2  1/2  -2   4      -2.32722380         2339.287    -0.136
   8   3p1/2  1/2   1   4      -2.39983834         6600.742     0.136
   8   3p3/2  3/2  -2   3      -2.34299726         4264.815     1.000
                                                      0.038    -0.000

  ---------------------------------------------------------
                                                    -53.866
                                      (S)           -54.117
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003715


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0388788277
                  INT       -0.0388788277     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011789282
                  INT       -0.0011789282     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000207211
                  INT        0.0000207211     RAT   1.0000000000
 IT   2  charge   DNS       -0.0198261107
                  INT       -0.0198261107     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012439732
                  INT       -0.0012439732     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003781140
                  INT       -0.0003781140     RAT   1.0000000000
 IT   3  charge   DNS       -0.0017378846
                  INT       -0.0017378846     RAT   1.0000000000
 IT   3  spin     DNS       -0.0054492567
                  INT       -0.0054492567     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000427820
                  INT       -0.0000427820     RAT   1.0000000000
 IT   4  charge   DNS        0.0017089677
                  INT        0.0017089677     RAT   1.0000000000
 IT   4  spin     DNS       -0.0082007229
                  INT       -0.0082007229     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001893213
                  INT        0.0001893213     RAT   1.0000000000
 IT   5  charge   DNS       -0.0373257513
                  INT       -0.0373257513     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010883053
                  INT       -0.0010883053     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000277931
                  INT       -0.0000277931     RAT   1.0000000000
 IT   6  charge   DNS       -0.0603444868
                  INT       -0.0603444868     RAT   1.0000000000
 IT   6  spin     DNS       -0.0049015770
                  INT       -0.0049015770     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001002222
                  INT       -0.0001002222     RAT   1.0000000000
 IT   7  charge   DNS       -0.0605631973
                  INT       -0.0605631973     RAT   1.0000000000
 IT   7  spin     DNS       -0.0071851432
                  INT       -0.0071851432     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001613794
                  INT       -0.0001613794     RAT   1.0000000000
 IT   8  charge   DNS       -0.0503587716
                  INT       -0.0503587716     RAT   1.0000000000
 IT   8  spin     DNS        0.0015559451
                  INT        0.0015559451     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010628784
                  INT       -0.0010628784     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1461237797
 <SCF>:     TOTDOSEF    24.2827462163  TOTDOSEFX   24.2827462163

 <CHRDNS>:  TOTNOS       9.1461237797  DQ           0.1461237797
 <CHRDNS>:  TOTDOS      24.2827462163  TOTDOSX     24.2827462163


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14612378 els.
 E_F CORRECTION     -0.00601760
 NEW FERMI ENERGY    0.74492227


  33 E= 0.7449 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0978   1.0374    0.0051  -0.0023  -0.00000  0.00000    -6.11 s      0.01
  p    1.0518   1.5522    0.0134  -0.0091   0.00067 -0.00001     0.04 ns     0.00
  d    1.4642   0.3436    0.0705   0.0017  -0.00321 -0.00003    -0.02 cor    0.01
  f    0.3570   0.0633    0.0092   0.0007  -0.00072  0.00004   -0.01
 sum   2.9708   2.9965    0.0982  -0.0090  -0.00326 -0.00001    -6.10 v+c   -6.09
 E_band         1.40647515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1060   0.5748    0.0014  -0.0024  -0.00000  0.00000   -11.73 s      0.12
  p    1.4683   0.7193   -0.1077  -0.0029   0.00083 -0.00006    -0.06 ns    -0.00
  d   14.7876   2.4704   -1.1884  -0.0074   0.06336 -0.00186    -0.34 cor    0.12
  f    0.3587   0.0720    0.0094   0.0006  -0.00050  0.00004   -0.01
 sum  16.7206   3.8365   -1.2853  -0.0121   0.06369 -0.00189   -12.13 v+c  -12.01
 E_band         2.32266099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6300    0.0019  -0.0024  -0.00000  0.00000   -12.04 s      0.27
  p    1.3330   0.8094   -0.0753  -0.0042   0.00076 -0.00005    -0.02 ns    -0.00
  d   13.5482   3.4939   -0.8311  -0.0327   0.06793 -0.00060    -0.05 cor    0.27
  f    0.3543   0.0693    0.0091   0.0006  -0.00054  0.00004   -0.01
 sum  15.3377   5.0025   -0.8954  -0.0387   0.06816 -0.00061   -12.12 v+c  -11.84
 E_band         3.04632368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1011   0.6748    0.0017   0.0033  -0.00000 -0.00000    22.54 s    -53.61
  p    1.2752   0.8759   -0.0682   0.0048   0.00086 -0.00011    -0.19 ns     0.26
  d   12.0007   4.5690   -1.3485   0.2841   0.10800 -0.00279    -2.12 cor  -53.35
  f    0.3468   0.0667    0.0106   0.0009  -0.00050  0.00005   -0.01
 sum  13.7238   6.1864   -1.4044   0.2931   0.10836 -0.00286    20.22 v+c  -33.13
 E_band         3.76128688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2483   0.9932    0.0208  -0.0027  -0.00000  0.00000    -7.12 s      0.01
  p    1.0927   1.4857    0.0143  -0.0085   0.00026 -0.00001     0.03 ns     0.00
  d    1.6462   0.3891   -0.1075   0.0028  -0.00527 -0.00021    -0.03 cor    0.01
  f    0.2738   0.0667   -0.0127   0.0009  -0.00138  0.00000   -0.01
 sum   3.2611   2.9346   -0.0852  -0.0075  -0.00639 -0.00022    -7.13 v+c   -7.12
 E_band         1.35796016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1852   0.5630    0.0085  -0.0020  -0.00000  0.00000    -9.65 s      0.18
  p    1.2269   0.7838   -0.0611  -0.0029   0.00004 -0.00003    -0.01 ns    -0.00
  d    9.7163   2.4617   -0.1626  -0.0281   0.00104 -0.00079    -0.08 cor    0.17
  f    0.3088   0.0754   -0.0134   0.0009  -0.00149  0.00000   -0.01
 sum  11.4373   3.8839   -0.2286  -0.0320  -0.00041 -0.00082    -9.75 v+c   -9.57
 E_band         2.25527814 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1891   0.6141    0.0097  -0.0021  -0.00000  0.00000   -10.54 s      0.31
  p    1.1648   0.8625   -0.0442  -0.0038   0.00004 -0.00002     0.01 ns    -0.00
  d   14.7098   3.4707    0.2861  -0.0479  -0.00926 -0.00055    -0.01 cor    0.31
  f    0.2990   0.0729   -0.0132   0.0009  -0.00146  0.00000   -0.01
 sum  16.3626   5.0202    0.2385  -0.0529  -0.01068 -0.00057   -10.54 v+c  -10.23
 E_band         2.95190969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7449 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1953   0.6504    0.0105   0.0036  -0.00000 -0.00000    22.47 s    -54.12
  p    1.1510   0.9112   -0.0422   0.0052   0.00013 -0.00008    -0.15 ns     0.25
  d   20.2026   4.4091    2.0097   0.3748   0.10098 -0.00748    -4.36 cor  -53.87
  f    0.2883   0.0701   -0.0119   0.0012  -0.00140  0.00001   -0.01
 sum  21.8372   6.0408    1.9661   0.3848   0.09970 -0.00755    17.95 v+c  -35.92
 E_band         3.59442649 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.2827   9.0000             0.1250           -0.00330
 E_band         5.17126076 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.996452425565707     
 <SCF>:   QEL    21.836478311758096     
 <SCF>:   QEL    23.002535279080288     
 <SCF>:   QEL    24.186405481928169     
 <SCF>:   QEL    12.934602939526291     
 <SCF>:   QEL    21.883896212973806     
 <SCF>:   QEL    23.020161052601001     
 <SCF>:   QEL    24.040804468790384     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99645  -0.00355  -0.00000    1   0.03781  -0.02649
       2   721  22  21.83648  -0.16352  -0.00000    1   0.03781  -0.02649
       3   721  23  23.00254   0.00254   0.00000    1   0.03781  -0.02649
       4   721  24  24.18641   0.18641  -0.00000    1   0.03781  -0.02649
       5   721  13  12.93460  -0.06540   0.00000    2  -0.03781   0.02649
       6   721  22  21.88390  -0.11610   0.00000    2  -0.03781   0.02649
       7   721  23  23.02016   0.02016   0.00000    2  -0.03781   0.02649
       8   721  24  24.04080   0.04080  -0.00000    2  -0.03781   0.02649

     total energy       -3090.26718650

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.764274
 *******************************************************************************

     rms-error for type  1:  V =  4.5864D-01     B =  4.6675D-03
     rms-error for type  2:  V =  1.3545D+00     B =  3.7137D-03
     rms-error for type  3:  V =  4.0726D-01     B =  9.3194D-03
     rms-error for type  4:  V =  1.1652D+00     B =  5.1156D-02
     rms-error for type  5:  V =  1.2188D+00     B =  4.0136D-03
     rms-error for type  6:  V =  5.1319D-01     B =  9.3445D-03
     rms-error for type  7:  V =  4.6187D-01     B =  1.1915D-02
     rms-error for type  8:  V =  5.6330D-01     B =  3.6476D-02
     iter.   4     average:  V =  1.3545D+00     B =  5.1156D-02

     execution time for last iteration        11.093 sec


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


 *******************************************************************************
   4 ERR 0.135E+01 0.512E-01 EF  0.74492 -0.00602 D  24.283 M   0.1250  -0.0033
     ETOT      -3090.26718650    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.293196     2     2    core     -
          Al     1  13   2  s  1/2      -6.647925     2     4    core     -
          Al     1  13   2  p  1/2      -3.892885
          Al     1  13   2  p  3/2      -3.860593     6    10    core     -

          Ti     2  22   1  s  1/2    -355.505469     2     2    core     -
          Ti     2  22   2  s  1/2     -38.002720     2     4    core     -
          Ti     2  22   2  p  1/2     -31.559631
          Ti     2  22   2  p  3/2     -31.136591     6    10    core     -
          Ti     2  22   3  s  1/2      -3.284835     2    12    core     -
          Ti     2  22   3  p  1/2      -1.607269
          Ti     2  22   3  p  3/2      -1.559857     6    18    core     -

          V      3  23   1  s  1/2    -391.923237     2     2    core     -
          V      3  23   2  s  1/2     -42.860821     2     4    core     -
          V      3  23   2  p  1/2     -35.986704
          V      3  23   2  p  3/2     -35.466337     6    10    core     -
          V      3  23   3  s  1/2      -3.854705     2    12    core     -
          V      3  23   3  p  1/2      -2.004562
          V      3  23   3  p  3/2      -1.943929     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203732     2     2    core     -
          Cr     4  24   2  s  1/2     -47.990021     2     4    core     -
          Cr     4  24   2  p  1/2     -40.685364
          Cr     4  24   2  p  3/2     -40.051242     6    10    core     -
          Cr     4  24   3  s  1/2      -4.421636     2    12    core     -
          Cr     4  24   3  p  1/2      -2.396152
          Cr     4  24   3  p  3/2      -2.320013     6    18    core     -

          Al     5  13   1  s  1/2    -109.279150     2     2    core     -
          Al     5  13   2  s  1/2      -6.628097     2     4    core     -
          Al     5  13   2  p  1/2      -3.873297
          Al     5  13   2  p  3/2      -3.840977     6    10    core     -

          Ti     6  22   1  s  1/2    -355.556805     2     2    core     -
          Ti     6  22   2  s  1/2     -38.052512     2     4    core     -
          Ti     6  22   2  p  1/2     -31.609818
          Ti     6  22   2  p  3/2     -31.186744     6    10    core     -
          Ti     6  22   3  s  1/2      -3.313886     2    12    core     -
          Ti     6  22   3  p  1/2      -1.633327
          Ti     6  22   3  p  3/2      -1.585591     6    18    core     -

          V      7  23   1  s  1/2    -391.975847     2     2    core     -
          V      7  23   2  s  1/2     -42.911649     2     4    core     -
          V      7  23   2  p  1/2     -36.037985
          V      7  23   2  p  3/2     -35.517578     6    10    core     -
          V      7  23   3  s  1/2      -3.884771     2    12    core     -
          V      7  23   3  p  1/2      -2.032034
          V      7  23   3  p  3/2      -1.971057     6    18    core     -

          Cr     8  24   1  s  1/2    -430.241327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.025847     2     4    core     -
          Cr     8  24   2  p  1/2     -40.721594
          Cr     8  24   2  p  3/2     -40.087436     6    10    core     -
          Cr     8  24   3  s  1/2      -4.441962     2    12    core     -
          Cr     8  24   3  p  1/2      -2.414705
          Cr     8  24   3  p  3/2      -2.338284     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29320385      -345266.602    -0.997
   1   1s1/2  1/2  -1   2    -109.29318827       345266.626     0.997
                                                      0.024    -0.000

   1   2s1/2 -1/2  -1  12      -6.64793422       -23319.265    -1.000
   1   2s1/2  1/2  -1   3      -6.64791545        23319.262     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.86060469        -3540.322    -1.000
   1   2p3/2 -1/2  -2   4      -3.86059718        -1180.797    -0.333
   1   2p1/2 -1/2   1   5      -3.89288174        -5998.663     0.332
   1   2p3/2  1/2  -2   3      -3.86058967         1179.420     0.334
   1   2p1/2  1/2   1   3      -3.89288924         6000.037    -0.334
   1   2p3/2  3/2  -2   3      -3.86058217         3540.324     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.50547190     -1761374.805    -0.992
   2   1s1/2  1/2  -1   2    -355.50546627      1761374.810     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.00273990      -154123.305    -0.999
   2   2s1/2  1/2  -1   2     -38.00270074       154123.488     0.999
                                                      0.184    -0.000

   2   2p3/2 -3/2  -2  10     -31.13660784       -25848.014    -0.998
   2   2p3/2 -1/2  -2   4     -31.13659693        -8616.569    -0.333
   2   2p1/2 -1/2   1   5     -31.55962554       -45070.568     0.332
   2   2p3/2  1/2  -2   3     -31.13658602         8615.451     0.333
   2   2p1/2  1/2   1   3     -31.55963628        45071.654    -0.332
   2   2p3/2  3/2  -2   2     -31.13657511        25848.045     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.28488969       -21043.006    -1.000
   2   3s1/2  1/2  -1   3      -3.28478021        21042.963     1.000
                                                     -0.042     0.000

   2   3p3/2 -3/2  -2  14      -1.55991087        -2925.890    -1.000
   2   3p3/2 -1/2  -2   4      -1.55987472         -977.178    -0.331
   2   3p1/2 -1/2   1   5      -1.60725111        -5115.959     0.331
   2   3p3/2  1/2  -2   3      -1.55983862          973.425     0.335
   2   3p1/2  1/2   1   3      -1.60728727         5119.720    -0.335
   2   3p3/2  3/2  -2   3      -1.55980258         2925.882     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.146
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000103

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.92324041     -2023759.921    -0.991
   3   1s1/2  1/2  -1   2    -391.92323336      2023759.942     0.991
                                                      0.021    -0.000

   3   2s1/2 -1/2  -1   7     -42.86087021      -180155.682    -0.998
   3   2s1/2  1/2  -1   3     -42.86077222       180156.185     0.998
                                                      0.504    -0.000

   3   2p3/2 -3/2  -2   9     -35.46637672       -30279.286    -0.998
   3   2p3/2 -1/2  -2   3     -35.46635026       -10094.401    -0.333
   3   2p1/2 -1/2   1   5     -35.98669093       -53018.235     0.332
   3   2p3/2  1/2  -2   3     -35.46632380        10091.819     0.333
   3   2p1/2  1/2   1   3     -35.98671690        53020.730    -0.332
   3   2p3/2  3/2  -2   2     -35.46629734        30279.371     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.85483437       -25185.080    -1.000
   3   3s1/2  1/2  -1   3      -3.85457615        25184.948     1.000
                                                     -0.132     0.000

   3   3p3/2 -3/2  -2  14      -1.94405666        -3553.545    -1.000
   3   3p3/2 -1/2  -2   4      -1.94397156        -1188.729    -0.329
   3   3p1/2 -1/2   1   5      -2.00451955        -6239.504     0.329
   3   3p3/2  1/2  -2   3      -1.94388670         1180.343     0.337
   3   3p1/2  1/2   1   3      -2.00460460         6247.919    -0.337
   3   3p3/2  3/2  -2   3      -1.94380207         3553.516     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.391
                                      (S)             0.393
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000103

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20362923     -2312249.446    -0.990
   4   1s1/2  1/2  -1   2    -430.20383466      2312246.537     0.990
                                                     -2.909     0.000

   4   2s1/2 -1/2  -1   7     -47.98260641      -209255.105    -0.998
   4   2s1/2  1/2  -1   3     -47.99743615       209173.908     0.998
                                                    -81.197     0.000

   4   2p3/2 -3/2  -2   9     -40.04540511       -35219.292    -0.998
   4   2p3/2 -1/2  -2   4     -40.04925069       -11561.149    -0.349
   4   2p1/2 -1/2   1   5     -40.68731520       -62097.903     0.348
   4   2p3/2  1/2  -2   3     -40.05314210        11923.612     0.316
   4   2p1/2  1/2   1   3     -40.68350797        61749.372    -0.315
   4   2p3/2  3/2  -2   3     -40.05708102        35205.567     0.998
                                                      0.207     0.000

   4   3s1/2 -1/2  -1  10      -4.40401249       -29796.948    -1.000
   4   3s1/2  1/2  -1   3      -4.43925931        29828.409     1.000
                                                     31.461    -0.000

   4   3p3/2 -3/2  -2  13      -2.30283330        -4248.918    -1.000
   4   3p3/2 -1/2  -2   4      -2.31137860        -1166.106    -0.640
   4   3p1/2 -1/2   1   5      -2.40481197        -7763.418     0.640
   4   3p3/2  1/2  -2   4      -2.32189777         2307.897    -0.125
   4   3p1/2  1/2   1   4      -2.39424638         6614.468     0.125
   4   3p3/2  3/2  -2   3      -2.33719590         4256.127     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -52.388
                                      (S)           -52.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004415

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.27915712      -345269.485    -0.997
   5   1s1/2  1/2  -1   2    -109.27914370       345269.499     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.62810464       -23331.551    -1.000
   5   2s1/2  1/2  -1   3      -6.62808848        23331.551     1.000
                                                     -0.000    -0.000

   5   2p3/2 -3/2  -2  19      -3.84098648        -3543.196    -1.000
   5   2p3/2 -1/2  -2   3      -3.84098009        -1181.652    -0.333
   5   2p1/2 -1/2   1   5      -3.87329409        -6003.589     0.332
   5   2p3/2  1/2  -2   3      -3.84097370         1180.480     0.334
   5   2p1/2  1/2   1   3      -3.87330047         6004.758    -0.334
   5   2p3/2  3/2  -2   3      -3.84096732         3543.198     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.55680727     -1761374.605    -0.992
   6   1s1/2  1/2  -1   2    -355.55680350      1761374.611     0.992
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   8     -38.05254024      -154135.860    -0.999
   6   2s1/2  1/2  -1   2     -38.05248458       154136.146     0.999
                                                      0.285    -0.000

   6   2p3/2 -3/2  -2  10     -31.18676654       -25850.054    -0.998
   6   2p3/2 -1/2  -2   3     -31.18675149        -8617.463    -0.333
   6   2p1/2 -1/2   1   5     -31.60981050       -45073.825     0.332
   6   2p3/2  1/2  -2   3     -31.18673643         8615.922     0.333
   6   2p1/2  1/2   1   3     -31.60982529        45075.317    -0.332
   6   2p3/2  3/2  -2   2     -31.18672138        25850.102     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.31396957       -21120.971    -1.000
   6   3s1/2  1/2  -1   3      -3.31380306        21120.956     1.000
                                                     -0.015     0.000

   6   3p3/2 -3/2  -2  14      -1.58567379        -2943.118    -1.000
   6   3p3/2 -1/2  -2   4      -1.58561835         -983.925    -0.330
   6   3p1/2 -1/2   1   5      -1.63329934        -5144.487     0.330
   6   3p3/2  1/2  -2   3      -1.58556304          978.181     0.336
   6   3p1/2  1/2   1   3      -1.63335469         5150.234    -0.336
   6   3p3/2  3/2  -2   3      -1.58550786         2943.114     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.274
                                      (S)             0.276
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000131

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.97584932     -2023759.890    -0.991
   7   1s1/2  1/2  -1   2    -391.97584406      2023759.910     0.991
                                                      0.019    -0.000

   7   2s1/2 -1/2  -1   7     -42.91170641      -180169.550    -0.998
   7   2s1/2  1/2  -1   3     -42.91159179       180170.157     0.998
                                                      0.607    -0.000

   7   2p3/2 -3/2  -2   9     -35.51762419       -30281.534    -0.998
   7   2p3/2 -1/2  -2   3     -35.51759360       -10095.354    -0.333
   7   2p1/2 -1/2   1   5     -36.03797018       -53021.862     0.332
   7   2p3/2  1/2  -2   3     -35.51756300        10092.370     0.333
   7   2p1/2  1/2   1   3     -36.03800018        53024.743    -0.332
   7   2p3/2  3/2  -2   2     -35.51753241        30281.636     0.998
                                                     -0.001    -0.000

   7   3s1/2 -1/2  -1  11      -3.88492487       -25267.214    -1.000
   7   3s1/2  1/2  -1   3      -3.88461807        25267.074     1.000
                                                     -0.140     0.000

   7   3p3/2 -3/2  -2  14      -1.97120844        -3571.971    -1.000
   7   3p3/2 -1/2  -2   4      -1.97110724        -1195.669    -0.329
   7   3p1/2 -1/2   1   5      -2.03198405        -6270.320     0.329
   7   3p3/2  1/2  -2   3      -1.97100638         1185.707     0.338
   7   3p1/2  1/2   1   3      -2.03208513         6280.313    -0.337
   7   3p3/2  3/2  -2   3      -1.97090585         3571.939     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.484
                                      (S)             0.487
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000094

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24122330     -2312250.119    -0.990
   8   1s1/2  1/2  -1   2    -430.24143157      2312247.172     0.990
                                                     -2.947     0.000

   8   2s1/2 -1/2  -1   7     -48.01833491      -209267.316    -0.998
   8   2s1/2  1/2  -1   3     -48.03335996       209185.049     0.998
                                                    -82.267     0.000

   8   2p3/2 -3/2  -2   9     -40.08152177       -35221.313    -0.998
   8   2p3/2 -1/2  -2   4     -40.08541729       -11559.540    -0.349
   8   2p1/2 -1/2   1   5     -40.72357101       -62103.350     0.348
   8   2p3/2  1/2  -2   3     -40.08935982        11926.767     0.316
   8   2p1/2  1/2   1   3     -40.71971376        61750.238    -0.315
   8   2p3/2  3/2  -2   3     -40.09335113        35207.408     0.998
                                                      0.210     0.000

   8   3s1/2 -1/2  -1  10      -4.42409724       -29861.769    -1.000
   8   3s1/2  1/2  -1   3      -4.45982701        29893.462     1.000
                                                     31.693    -0.000

   8   3p3/2 -3/2  -2  13      -2.32085978        -4263.626    -1.000
   8   3p3/2 -1/2  -2   4      -2.32950161        -1169.762    -0.642
   8   3p1/2 -1/2   1   5      -2.42351350        -7789.977     0.642
   8   3p3/2  1/2  -2   4      -2.34015258         2328.171    -0.130
   8   3p1/2  1/2   1   4      -2.41281604         6624.367     0.130
   8   3p3/2  3/2  -2   3      -2.35571090         4270.864     1.000
                                                      0.036    -0.000

  ---------------------------------------------------------
                                                    -53.275
                                      (S)           -53.522
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003616


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0380213008
                  INT       -0.0380213008     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011357073
                  INT       -0.0011357073     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000184954
                  INT        0.0000184954     RAT   1.0000000000
 IT   2  charge   DNS       -0.0194001428
                  INT       -0.0194001428     RAT   1.0000000000
 IT   2  spin     DNS       -0.0017537953
                  INT       -0.0017537953     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003500949
                  INT       -0.0003500949     RAT   1.0000000000
 IT   3  charge   DNS       -0.0016926907
                  INT       -0.0016926907     RAT   1.0000000000
 IT   3  spin     DNS       -0.0056150632
                  INT       -0.0056150632     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000278970
                  INT       -0.0000278970     RAT   1.0000000000
 IT   4  charge   DNS        0.0026425188
                  INT        0.0026425188     RAT   1.0000000000
 IT   4  spin     DNS       -0.0078784794
                  INT       -0.0078784794     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002043602
                  INT        0.0002043602     RAT   1.0000000000
 IT   5  charge   DNS       -0.0367666919
                  INT       -0.0367666919     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010603451
                  INT       -0.0010603451     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000299265
                  INT       -0.0000299265     RAT   1.0000000000
 IT   6  charge   DNS       -0.0591812892
                  INT       -0.0591812892     RAT   1.0000000000
 IT   6  spin     DNS       -0.0047806624
                  INT       -0.0047806624     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001151189
                  INT       -0.0001151189     RAT   1.0000000000
 IT   7  charge   DNS       -0.0588644698
                  INT       -0.0588644698     RAT   1.0000000000
 IT   7  spin     DNS       -0.0070205079
                  INT       -0.0070205079     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001674745
                  INT       -0.0001674745     RAT   1.0000000000
 IT   8  charge   DNS       -0.0453160728
                  INT       -0.0453160728     RAT   1.0000000000
 IT   8  spin     DNS        0.0023385947
                  INT        0.0023385947     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010069269
                  INT       -0.0010069269     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1410157308
 <SCF>:     TOTDOSEF    24.7730771797  TOTDOSEFX   24.7730771797

 <CHRDNS>:  TOTNOS       9.1410157308  DQ           0.1410157308
 <CHRDNS>:  TOTDOS      24.7730771797  TOTDOSX     24.7730771797


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.14101573 els.
 E_F CORRECTION     -0.00569230
 NEW FERMI ENERGY    0.73922997


  33 E= 0.7392 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0990   1.0357    0.0051  -0.0022  -0.00000  0.00000    -6.01 s      0.02
  p    1.0834   1.5424    0.0107  -0.0090   0.00087 -0.00001     0.04 ns     0.00
  d    1.4590   0.3391    0.0654   0.0018  -0.00377 -0.00005    -0.02 cor    0.02
  f    0.3563   0.0628    0.0074   0.0007  -0.00096  0.00003   -0.01
 sum   2.9976   2.9801    0.0886  -0.0088  -0.00386 -0.00002    -6.00 v+c   -5.98
 E_band         1.38895689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1090   0.5749    0.0015  -0.0023  -0.00000  0.00000   -11.67 s      0.15
  p    1.5514   0.7149   -0.1182  -0.0028   0.00115 -0.00007    -0.06 ns    -0.00
  d   14.8186   2.5010   -1.1451  -0.0111   0.06894 -0.00174    -0.30 cor    0.15
  f    0.3594   0.0715    0.0078   0.0006  -0.00075  0.00004   -0.01
 sum  16.8384   3.8623   -1.2540  -0.0156   0.06934 -0.00177   -12.04 v+c  -11.90
 E_band         2.32131469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1050   0.6284    0.0020  -0.0024  -0.00000  0.00000   -12.02 s      0.39
  p    1.4073   0.8018   -0.0843  -0.0041   0.00107 -0.00005    -0.02 ns    -0.00
  d   13.7936   3.5060   -0.7667  -0.0353   0.07054 -0.00050    -0.02 cor    0.39
  f    0.3540   0.0687    0.0075   0.0006  -0.00079  0.00004   -0.01
 sum  15.6599   5.0049   -0.8414  -0.0411   0.07082 -0.00051   -12.06 v+c  -11.67
 E_band         3.02600163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1042   0.6710    0.0017   0.0032  -0.00000 -0.00000    21.89 s    -52.65
  p    1.3476   0.8641   -0.0779   0.0048   0.00116 -0.00011    -0.19 ns     0.26
  d   12.5008   4.5304   -1.3652   0.2843   0.11613 -0.00291    -2.18 cor  -52.39
  f    0.3456   0.0660    0.0090   0.0009  -0.00074  0.00004   -0.01
 sum  14.2981   6.1316   -1.4324   0.2931   0.11655 -0.00298    19.52 v+c  -32.87
 E_band         3.70546556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2462   0.9940    0.0197  -0.0026  -0.00000  0.00000    -6.95 s      0.01
  p    1.1118   1.4819    0.0114  -0.0083   0.00041 -0.00001     0.03 ns     0.00
  d    1.6688   0.3836   -0.1055   0.0029  -0.00579 -0.00021    -0.03 cor    0.01
  f    0.2772   0.0658   -0.0128   0.0009  -0.00150  0.00000   -0.01
 sum   3.3040   2.9253   -0.0872  -0.0072  -0.00687 -0.00022    -6.96 v+c   -6.95
 E_band         1.34214750 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1869   0.5617    0.0081  -0.0019  -0.00000  0.00000    -9.44 s      0.28
  p    1.2760   0.7775   -0.0680  -0.0027   0.00019 -0.00003    -0.01 ns    -0.00
  d    9.9029   2.4648   -0.1754  -0.0273   0.00400 -0.00085    -0.09 cor    0.27
  f    0.3121   0.0743   -0.0135   0.0009  -0.00162  0.00000   -0.01
 sum  11.6779   3.8783   -0.2487  -0.0310   0.00257 -0.00088    -9.56 v+c   -9.29
 E_band         2.23754579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1905   0.6115    0.0092  -0.0021  -0.00000  0.00000   -10.34 s      0.49
  p    1.2096   0.8537   -0.0504  -0.0036   0.00019 -0.00002     0.01 ns    -0.00
  d   14.8782   3.4671    0.2478  -0.0472  -0.00323 -0.00058    -0.02 cor    0.48
  f    0.3018   0.0717   -0.0133   0.0009  -0.00158  0.00000   -0.01
 sum  16.5801   5.0040    0.1933  -0.0520  -0.00462 -0.00060   -10.36 v+c   -9.88
 E_band         2.92465123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7392 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1964   0.6490    0.0099   0.0036  -0.00000 -0.00000    22.42 s    -53.52
  p    1.1920   0.9041   -0.0481   0.0053   0.00029 -0.00008    -0.15 ns     0.25
  d   20.4998   4.5386    1.8615   0.3824   0.13188 -0.00679    -4.14 cor  -53.28
  f    0.2913   0.0691   -0.0120   0.0011  -0.00152  0.00001   -0.01
 sum  22.1795   6.1608    1.8113   0.3924   0.13065 -0.00687    18.11 v+c  -35.17
 E_band         3.64431016 [Ry]
 -------------------------------------------------------------------------------
 TOT  24.7731   9.0000             0.1268           -0.00318
 E_band         5.13898288 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.980058288904720     
 <SCF>:   QEL    21.862343837125252     
 <SCF>:   QEL    23.004944711655963     
 <SCF>:   QEL    24.131555602701507     
 <SCF>:   QEL    12.925333146565190     
 <SCF>:   QEL    21.878322720529169     
 <SCF>:   QEL    23.004043666664835     
 <SCF>:   QEL    24.160822213954546     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98006  -0.01994  -0.00000    1   0.01790  -0.01254
       2   721  22  21.86234  -0.13766   0.00000    1   0.01790  -0.01254
       3   721  23  23.00494   0.00494  -0.00000    1   0.01790  -0.01254
       4   721  24  24.13156   0.13156  -0.00000    1   0.01790  -0.01254
       5   721  13  12.92533  -0.07467  -0.00000    2  -0.01790   0.01254
       6   721  22  21.87832  -0.12168   0.00000    2  -0.01790   0.01254
       7   721  23  23.00404   0.00404  -0.00000    2  -0.01790   0.01254
       8   721  24  24.16082   0.16082   0.00000    2  -0.01790   0.01254

     total energy       -3090.27659793

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762723
 *******************************************************************************

     rms-error for type  1:  V =  4.3340D-01     B =  4.3615D-03
     rms-error for type  2:  V =  8.1263D-01     B =  4.5493D-03
     rms-error for type  3:  V =  2.7780D-01     B =  9.4352D-03
     rms-error for type  4:  V =  7.3785D-01     B =  4.8753D-02
     rms-error for type  5:  V =  1.4970D+00     B =  3.7018D-03
     rms-error for type  6:  V =  7.2219D-01     B =  8.5554D-03
     rms-error for type  7:  V =  3.1641D-01     B =  1.1125D-02
     rms-error for type  8:  V =  1.0397D+00     B =  3.5491D-02
     iter.   5     average:  V =  1.4970D+00     B =  4.8753D-02

     execution time for last iteration        11.099 sec


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


 *******************************************************************************
   5 ERR 0.150E+01 0.488E-01 EF  0.73923 -0.00569 D  24.773 M   0.1268  -0.0032
     ETOT      -3090.27659793    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.298668     2     2    core     -
          Al     1  13   2  s  1/2      -6.653143     2     4    core     -
          Al     1  13   2  p  1/2      -3.898064
          Al     1  13   2  p  3/2      -3.865768     6    10    core     -

          Ti     2  22   1  s  1/2    -355.523183     2     2    core     -
          Ti     2  22   2  s  1/2     -38.019887     2     4    core     -
          Ti     2  22   2  p  1/2     -31.576935
          Ti     2  22   2  p  3/2     -31.153884     6    10    core     -
          Ti     2  22   3  s  1/2      -3.295744     2    12    core     -
          Ti     2  22   3  p  1/2      -1.617491
          Ti     2  22   3  p  3/2      -1.570001     6    18    core     -

          V      3  23   1  s  1/2    -391.940694     2     2    core     -
          V      3  23   2  s  1/2     -42.877833     2     4    core     -
          V      3  23   2  p  1/2     -36.003866
          V      3  23   2  p  3/2     -35.483485     6    10    core     -
          V      3  23   3  s  1/2      -3.864454     2    12    core     -
          V      3  23   3  p  1/2      -2.013636
          V      3  23   3  p  3/2      -1.952907     6    18    core     -

          Cr     4  24   1  s  1/2    -430.214015     2     2    core     -
          Cr     4  24   2  s  1/2     -48.002536     2     4    core     -
          Cr     4  24   2  p  1/2     -40.697684
          Cr     4  24   2  p  3/2     -40.063575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.429770     2    12    core     -
          Cr     4  24   3  p  1/2      -2.403711
          Cr     4  24   3  p  3/2      -2.327482     6    18    core     -

          Al     5  13   1  s  1/2    -109.290394     2     2    core     -
          Al     5  13   2  s  1/2      -6.638460     2     4    core     -
          Al     5  13   2  p  1/2      -3.883650
          Al     5  13   2  p  3/2      -3.851323     6    10    core     -

          Ti     6  22   1  s  1/2    -355.572517     2     2    core     -
          Ti     6  22   2  s  1/2     -38.068090     2     4    core     -
          Ti     6  22   2  p  1/2     -31.625473
          Ti     6  22   2  p  3/2     -31.202391     6    10    core     -
          Ti     6  22   3  s  1/2      -3.324073     2    12    core     -
          Ti     6  22   3  p  1/2      -1.642887
          Ti     6  22   3  p  3/2      -1.595080     6    18    core     -

          V      7  23   1  s  1/2    -391.991729     2     2    core     -
          V      7  23   2  s  1/2     -42.927475     2     4    core     -
          V      7  23   2  p  1/2     -36.053899
          V      7  23   2  p  3/2     -35.533483     6    10    core     -
          V      7  23   3  s  1/2      -3.894377     2    12    core     -
          V      7  23   3  p  1/2      -2.041028
          V      7  23   3  p  3/2      -1.979965     6    18    core     -

          Cr     8  24   1  s  1/2    -430.248136     2     2    core     -
          Cr     8  24   2  s  1/2     -48.035202     2     4    core     -
          Cr     8  24   2  p  1/2     -40.730694
          Cr     8  24   2  p  3/2     -40.096553     6    10    core     -
          Cr     8  24   3  s  1/2      -4.448295     2    12    core     -
          Cr     8  24   3  p  1/2      -2.420554
          Cr     8  24   3  p  3/2      -2.344058     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29867838      -345267.146    -0.997
   1   1s1/2  1/2  -1   2    -109.29865827       345267.179     0.997
                                                      0.033    -0.000

   1   2s1/2 -1/2  -1  12      -6.65315562       -23321.121    -1.000
   1   2s1/2  1/2  -1   3      -6.65313130        23321.117     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.86578234        -3540.724    -1.000
   1   2p3/2 -1/2  -2   4      -3.86577259        -1181.137    -0.332
   1   2p1/2 -1/2   1   5      -3.89805868        -5999.129     0.332
   1   2p3/2  1/2  -2   3      -3.86576285         1179.349     0.334
   1   2p1/2  1/2   1   3      -3.89806841         6000.913    -0.334
   1   2p3/2  3/2  -2   3      -3.86575311         3540.727     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    -355.52318706     -1761374.838    -0.992
   2   1s1/2  1/2  -1   2    -355.52317963      1761374.847     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.01991186      -154127.762    -0.999
   2   2s1/2  1/2  -1   2     -38.01986305       154127.990     0.999
                                                      0.227    -0.000

   2   2p3/2 -3/2  -2  10     -31.15390421       -25848.730    -0.998
   2   2p3/2 -1/2  -2   4     -31.15389056        -8616.949    -0.333
   2   2p1/2 -1/2   1   5     -31.57692856       -45071.647     0.332
   2   2p3/2  1/2  -2   3     -31.15387691         8615.551     0.333
   2   2p1/2  1/2   1   3     -31.57694200        45073.006    -0.332
   2   2p3/2  3/2  -2   2     -31.15386326        25848.769     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.29581274       -21063.595    -1.000
   2   3s1/2  1/2  -1   3      -3.29567561        21063.546     1.000
                                                     -0.049     0.000

   2   3p3/2 -3/2  -2  14      -1.57006856        -2930.515    -1.000
   2   3p3/2 -1/2  -2   4      -1.57002317         -979.201    -0.331
   2   3p1/2 -1/2   1   5      -1.61746881        -5123.403     0.331
   2   3p3/2  1/2  -2   3      -1.56997787          974.491     0.336
   2   3p1/2  1/2   1   3      -1.61751418         5128.121    -0.336
   2   3p3/2  3/2  -2   3      -1.56993265         2930.505     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:  0.00000132

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.94069907     -2023759.626    -0.991
   3   1s1/2  1/2  -1   2    -391.94068977      2023759.655     0.991
                                                      0.029    -0.000

   3   2s1/2 -1/2  -1   7     -42.87789785      -180160.879    -0.998
   3   2s1/2  1/2  -1   3     -42.87776774       180161.548     0.998
                                                      0.669    -0.000

   3   2p3/2 -3/2  -2   9     -35.48353739       -30280.077    -0.998
   3   2p3/2 -1/2  -2   3     -35.48350225       -10095.092    -0.333
   3   2p1/2 -1/2   1   5     -36.00384838       -53019.182     0.332
   3   2p3/2  1/2  -2   3     -35.48346712        10091.665     0.333
   3   2p1/2  1/2   1   3     -36.00388286        53022.495    -0.332
   3   2p3/2  3/2  -2   2     -35.48343199        30280.190     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.86462590       -25210.030    -1.000
   3   3s1/2  1/2  -1   3      -3.86428227        25209.859     1.000
                                                     -0.172     0.000

   3   3p3/2 -3/2  -2  14      -1.95307669        -3559.045    -1.000
   3   3p3/2 -1/2  -2   4      -1.95296327        -1191.971    -0.328
   3   3p1/2 -1/2   1   5      -2.01357955        -6247.546     0.328
   3   3p3/2  1/2  -2   3      -1.95285028         1180.804     0.338
   3   3p1/2  1/2   1   3      -2.01369279         6258.748    -0.338
   3   3p3/2  3/2  -2   3      -1.95273770         3559.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.524
                                      (S)             0.527
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000137

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21391780     -2312245.171    -0.990
   4   1s1/2  1/2  -1   2    -430.21411204      2312242.337     0.990
                                                     -2.833     0.000

   4   2s1/2 -1/2  -1   7     -47.99525708      -209253.477    -0.998
   4   2s1/2  1/2  -1   3     -48.00981569       209173.689     0.998
                                                    -79.788     0.000

   4   2p3/2 -3/2  -2   9     -40.05784578       -35218.613    -0.998
   4   2p3/2 -1/2  -2   4     -40.06162085       -11564.146    -0.348
   4   2p1/2 -1/2   1   5     -40.69959786       -62093.822     0.347
   4   2p3/2  1/2  -2   3     -40.06544007        11919.881     0.317
   4   2p1/2  1/2   1   3     -40.69586136        61751.776    -0.316
   4   2p3/2  3/2  -2   3     -40.06930505        35205.127     0.998
                                                      0.204     0.000

   4   3s1/2 -1/2  -1  10      -4.41246631       -29819.437    -1.000
   4   3s1/2  1/2  -1   3      -4.44707437        29850.416     1.000
                                                     30.979    -0.000

   4   3p3/2 -3/2  -2  13      -2.31061326        -4253.991    -1.000
   4   3p3/2 -1/2  -2   4      -2.31904874        -1168.275    -0.636
   4   3p1/2 -1/2   1   5      -2.41216915        -7771.471     0.635
   4   3p3/2  1/2  -2   4      -2.32940879         2287.938    -0.116
   4   3p1/2  1/2   1   4      -2.40176347         6644.764     0.116
   4   3p3/2  3/2  -2   3      -2.34435300         4261.082     1.000
                                                      0.047    -0.000

  ---------------------------------------------------------
                                                    -51.391
                                      (S)           -51.642
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004292

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.29040294      -345270.411    -0.997
   5   1s1/2  1/2  -1   2    -109.29038511       345270.432     0.997
                                                      0.021    -0.000

   5   2s1/2 -1/2  -1  12      -6.63847041       -23334.493    -1.000
   5   2s1/2  1/2  -1   3      -6.63844889        23334.493     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  19      -3.85133561        -3543.860    -1.000
   5   2p3/2 -1/2  -2   4      -3.85132708        -1182.070    -0.332
   5   2p1/2 -1/2   1   5      -3.88364527        -6004.506     0.332
   5   2p3/2  1/2  -2   3      -3.85131855         1180.506     0.334
   5   2p1/2  1/2   1   3      -3.88365379         6006.066    -0.334
   5   2p3/2  3/2  -2   3      -3.85131003         3543.864     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.57252011     -1761374.277    -0.992
   6   1s1/2  1/2  -1   2    -355.57251461      1761374.287     0.992
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   8     -38.06812800      -154139.136    -0.999
   6   2s1/2  1/2  -1   3     -38.06805152       154139.526     0.999
                                                      0.390    -0.000

   6   2p3/2 -3/2  -2  10     -31.20242195       -25850.529    -0.998
   6   2p3/2 -1/2  -2   3     -31.20240121        -8617.916    -0.333
   6   2p1/2 -1/2   1   5     -31.62546250       -45074.353     0.332
   6   2p3/2  1/2  -2   3     -31.20238047         8615.793     0.333
   6   2p1/2  1/2   1   3     -31.62548288        45076.410    -0.332
   6   2p3/2  3/2  -2   2     -31.20235973        25850.596     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.32418687       -21139.542    -1.000
   6   3s1/2  1/2  -1   3      -3.32395874        21139.519     1.000
                                                     -0.022     0.000

   6   3p3/2 -3/2  -2  14      -1.59519363        -2947.326    -1.000
   6   3p3/2 -1/2  -2   4      -1.59511758         -986.404    -0.329
   6   3p1/2 -1/2   1   5      -1.64284928        -5150.615     0.329
   6   3p3/2  1/2  -2   3      -1.59504178          978.532     0.337
   6   3p1/2  1/2   1   3      -1.64292514         5158.490    -0.337
   6   3p3/2  3/2  -2   3      -1.59496622         2947.320     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000181

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -391.99173251     -2023759.271    -0.991
   7   1s1/2  1/2  -1   2    -391.99172508      2023759.300     0.991
                                                      0.029    -0.000

   7   2s1/2 -1/2  -1   7     -42.92755439      -180173.415    -0.998
   7   2s1/2  1/2  -1   3     -42.92739604       180174.251     0.998
                                                      0.837    -0.000

   7   2p3/2 -3/2  -2   9     -35.53354660       -30282.065    -0.998
   7   2p3/2 -1/2  -2   3     -35.53350429       -10096.109    -0.332
   7   2p1/2 -1/2   1   5     -36.05387861       -53022.231     0.332
   7   2p3/2  1/2  -2   3     -35.53346198        10091.983     0.333
   7   2p1/2  1/2   1   3     -36.05392009        53026.214    -0.332
   7   2p3/2  3/2  -2   2     -35.53341969        30282.207     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  11      -3.89458858       -25289.487    -1.000
   7   3s1/2  1/2  -1   3      -3.89416637        25289.289     1.000
                                                     -0.198     0.000

   7   3p3/2 -3/2  -2  14      -1.98017298        -3576.926    -1.000
   7   3p3/2 -1/2  -2   4      -1.98003357        -1199.223    -0.327
   7   3p1/2 -1/2   1   5      -2.04095931        -6276.914     0.327
   7   3p3/2  1/2  -2   3      -1.97989479         1185.516     0.339
   7   3p1/2  1/2   1   3      -2.04109838         6290.664    -0.339
   7   3p3/2  3/2  -2   3      -1.97975665         3576.881     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.664
                                      (S)             0.668
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000129

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.24803696     -2312245.676    -0.990
   8   1s1/2  1/2  -1   2    -430.24823568      2312242.783     0.990
                                                     -2.894     0.000

   8   2s1/2 -1/2  -1   7     -48.02776931      -209264.555    -0.998
   8   2s1/2  1/2  -1   3     -48.04263585       209183.081     0.998
                                                    -81.474     0.000

   8   2p3/2 -3/2  -2   9     -40.09070336       -35220.427    -0.998
   8   2p3/2 -1/2  -2   4     -40.09455726       -11561.145    -0.349
   8   2p1/2 -1/2   1   5     -40.73264913       -62100.078     0.348
   8   2p3/2  1/2  -2   3     -40.09845716        11924.400     0.316
   8   2p1/2  1/2   1   3     -40.72883369        61750.802    -0.315
   8   2p3/2  3/2  -2   3     -40.10240479        35206.657     0.998
                                                      0.208     0.000

   8   3s1/2 -1/2  -1  11      -4.43061818       -29879.853    -1.000
   8   3s1/2  1/2  -1   3      -4.46597218        29911.318     1.000
                                                     31.465    -0.000

   8   3p3/2 -3/2  -2  13      -2.32681769        -4267.757    -1.000
   8   3p3/2 -1/2  -2   4      -2.33539596        -1171.318    -0.640
   8   3p1/2 -1/2   1   5      -2.42924123        -7796.787     0.639
   8   3p3/2  1/2  -2   4      -2.34595421         2316.644    -0.124
   8   3p1/2  1/2   1   4      -2.41863687         6644.317     0.125
   8   3p3/2  3/2  -2   3      -2.36130139         4274.936     1.000
                                                      0.035    -0.000

  ---------------------------------------------------------
                                                    -52.660
                                      (S)           -52.902
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003540


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0372560797
                  INT       -0.0372560797     RAT   1.0000000000
 IT   1  spin     DNS       -0.0012072786
                  INT       -0.0012072786     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000178702
                  INT        0.0000178702     RAT   1.0000000000
 IT   2  charge   DNS       -0.0181319051
                  INT       -0.0181319051     RAT   1.0000000000
 IT   2  spin     DNS       -0.0014018214
                  INT       -0.0014018214     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003739640
                  INT       -0.0003739640     RAT   1.0000000000
 IT   3  charge   DNS        0.0001794842
                  INT        0.0001794842     RAT   1.0000000000
 IT   3  spin     DNS       -0.0053602180
                  INT       -0.0053602180     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000484604
                  INT       -0.0000484604     RAT   1.0000000000
 IT   4  charge   DNS        0.0049478147
                  INT        0.0049478147     RAT   1.0000000000
 IT   4  spin     DNS       -0.0077422751
                  INT       -0.0077422751     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001989067
                  INT        0.0001989067     RAT   1.0000000000
 IT   5  charge   DNS       -0.0361591414
                  INT       -0.0361591414     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010544340
                  INT       -0.0010544340     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000287543
                  INT       -0.0000287543     RAT   1.0000000000
 IT   6  charge   DNS       -0.0578789745
                  INT       -0.0578789745     RAT   1.0000000000
 IT   6  spin     DNS       -0.0048953886
                  INT       -0.0048953886     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001031290
                  INT       -0.0001031290     RAT   1.0000000000
 IT   7  charge   DNS       -0.0572130044
                  INT       -0.0572130044     RAT   1.0000000000
 IT   7  spin     DNS       -0.0073108446
                  INT       -0.0073108446     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001440556
                  INT       -0.0001440556     RAT   1.0000000000
 IT   8  charge   DNS       -0.0451855528
                  INT       -0.0451855528     RAT   1.0000000000
 IT   8  spin     DNS        0.0013746102
                  INT        0.0013746102     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0009868893
                  INT       -0.0009868893     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1218350610
 <SCF>:     TOTDOSEF    25.0429206713  TOTDOSEFX   25.0429206713

 <CHRDNS>:  TOTNOS       9.1218350610  DQ           0.1218350610
 <CHRDNS>:  TOTDOS      25.0429206713  TOTDOSX     25.0429206713


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.12183506 els.
 E_F CORRECTION     -0.00486505
 NEW FERMI ENERGY    0.73436492


  33 E= 0.7344 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0985   1.0348    0.0042  -0.0022  -0.00000  0.00000    -5.93 s      0.03
  p    1.1009   1.5351    0.0019  -0.0089   0.00083 -0.00001     0.04 ns     0.00
  d    1.4347   0.3352    0.0576   0.0017  -0.00352 -0.00004    -0.02 cor    0.03
  f    0.3538   0.0623    0.0062   0.0007  -0.00082  0.00003   -0.01
 sum   2.9879   2.9674    0.0699  -0.0087  -0.00351 -0.00002    -5.92 v+c   -5.89
 E_band         1.37407674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1104   0.5748    0.0005  -0.0023  -0.00000  0.00000   -11.48 s      0.19
  p    1.6281   0.7110   -0.1409  -0.0026   0.00118 -0.00007    -0.06 ns    -0.00
  d   15.1597   2.5303   -1.1445  -0.0110   0.06629 -0.00175    -0.31 cor    0.18
  f    0.3576   0.0709    0.0066   0.0006  -0.00061  0.00004   -0.01
 sum  17.2557   3.8870   -1.2783  -0.0153   0.06686 -0.00178   -11.87 v+c  -11.68
 E_band         2.32236871 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.6269    0.0011  -0.0024  -0.00000  0.00000   -11.89 s      0.53
  p    1.4729   0.7953   -0.1038  -0.0039   0.00110 -0.00005    -0.02 ns    -0.00
  d   14.1115   3.5289   -0.8137  -0.0353   0.07122 -0.00052    -0.02 cor    0.52
  f    0.3514   0.0680    0.0063   0.0006  -0.00065  0.00004   -0.01
 sum  16.0423   5.0191   -0.9100  -0.0409   0.07168 -0.00053   -11.95 v+c  -11.42
 E_band         3.01705870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1056   0.6682    0.0008   0.0031  -0.00000 -0.00000    21.36 s    -51.64
  p    1.4095   0.8549   -0.0971   0.0048   0.00121 -0.00011    -0.19 ns     0.25
  d   12.7654   4.5391   -1.4970   0.2827   0.12059 -0.00292    -2.19 cor  -51.39
  f    0.3425   0.0653    0.0077   0.0008  -0.00060  0.00004   -0.01
 sum  14.6230   6.1275   -1.5857   0.2914   0.12120 -0.00299    18.97 v+c  -32.42
 E_band         3.68276794 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2412   0.9959    0.0183  -0.0026  -0.00000  0.00000    -6.89 s      0.02
  p    1.1207   1.4816    0.0041  -0.0082   0.00035 -0.00001     0.03 ns     0.00
  d    1.6890   0.3805   -0.1110   0.0029  -0.00593 -0.00021    -0.03 cor    0.02
  f    0.2799   0.0654   -0.0144   0.0009  -0.00151  0.00000   -0.01
 sum   3.3308   2.9233   -0.1029  -0.0071  -0.00709 -0.00022    -6.90 v+c   -6.88
 E_band         1.32994732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5610    0.0070  -0.0019  -0.00000  0.00000    -9.38 s      0.38
  p    1.3176   0.7731   -0.0819  -0.0026   0.00019 -0.00003    -0.01 ns    -0.00
  d   10.0058   2.4859   -0.2215  -0.0280   0.00434 -0.00083    -0.09 cor    0.37
  f    0.3144   0.0737   -0.0152   0.0009  -0.00162  0.00000   -0.01
 sum  11.8234   3.8937   -0.3116  -0.0316   0.00290 -0.00086    -9.49 v+c   -9.12
 E_band         2.23344669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1892   0.6097    0.0080  -0.0021  -0.00000  0.00000   -10.30 s      0.67
  p    1.2465   0.8472   -0.0630  -0.0035   0.00018 -0.00002     0.01 ns    -0.00
  d   14.9393   3.4957    0.1928  -0.0487  -0.00551 -0.00054    -0.00 cor    0.66
  f    0.3037   0.0711   -0.0149   0.0009  -0.00158  0.00000   -0.01
 sum  16.6787   5.0236    0.1230  -0.0534  -0.00692 -0.00056   -10.31 v+c   -9.65
 E_band         2.91996667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7344 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1950   0.6452    0.0087   0.0036  -0.00000 -0.00000    22.06 s    -52.90
  p    1.2292   0.8937   -0.0613   0.0052   0.00028 -0.00008    -0.15 ns     0.24
  d   20.3947   4.5093    1.7774   0.3808   0.11542 -0.00699    -4.23 cor  -52.66
  f    0.2928   0.0683   -0.0136   0.0011  -0.00153  0.00001   -0.01
 sum  22.1117   6.1166    1.7112   0.3907   0.11418 -0.00707    17.66 v+c  -35.00
 E_band         3.59879692 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.0429   9.0000             0.1254           -0.00322
 E_band         5.11019768 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.967386445683980     
 <SCF>:   QEL    21.887028359420874     
 <SCF>:   QEL    23.019127687171640     
 <SCF>:   QEL    24.127497797766246     
 <SCF>:   QEL    12.923347828398951     
 <SCF>:   QEL    21.893699755109356     
 <SCF>:   QEL    23.023624371897320     
 <SCF>:   QEL    24.116605014258969     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96739  -0.03261  -0.00000    1   0.01581  -0.01107
       2   721  22  21.88703  -0.11297   0.00000    1   0.01581  -0.01107
       3   721  23  23.01913   0.01913   0.00000    1   0.01581  -0.01107
       4   721  24  24.12750   0.12750  -0.00000    1   0.01581  -0.01107
       5   721  13  12.92335  -0.07665   0.00000    2  -0.01581   0.01107
       6   721  22  21.89370  -0.10630   0.00000    2  -0.01581   0.01107
       7   721  23  23.02362   0.02362   0.00000    2  -0.01581   0.01107
       8   721  24  24.11661   0.11661  -0.00000    2  -0.01581   0.01107

     total energy       -3090.28288375

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.761395
 *******************************************************************************

     rms-error for type  1:  V =  5.3948D-01     B =  4.1811D-03
     rms-error for type  2:  V =  4.8028D-01     B =  4.1603D-03
     rms-error for type  3:  V =  2.9206D-01     B =  8.8301D-03
     rms-error for type  4:  V =  6.9305D-01     B =  4.6954D-02
     rms-error for type  5:  V =  1.4889D+00     B =  3.4708D-03
     rms-error for type  6:  V =  5.2798D-01     B =  8.2637D-03
     rms-error for type  7:  V =  2.8755D-01     B =  1.0806D-02
     rms-error for type  8:  V =  5.1423D-01     B =  3.3929D-02
     iter.   6     average:  V =  1.4889D+00     B =  4.6954D-02

     execution time for last iteration        11.811 sec


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


 *******************************************************************************
   6 ERR 0.149E+01 0.470E-01 EF  0.73436 -0.00487 D  25.043 M   0.1254  -0.0032
     ETOT      -3090.28288375    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.589

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.312369     2     2    core     -
          Al     1  13   2  s  1/2      -6.666282     2     4    core     -
          Al     1  13   2  p  1/2      -3.911106
          Al     1  13   2  p  3/2      -3.878802     6    10    core     -

          Ti     2  22   1  s  1/2    -355.556681     2     2    core     -
          Ti     2  22   2  s  1/2     -38.052581     2     4    core     -
          Ti     2  22   2  p  1/2     -31.609871
          Ti     2  22   2  p  3/2     -31.186798     6    10    core     -
          Ti     2  22   3  s  1/2      -3.315859     2    12    core     -
          Ti     2  22   3  p  1/2      -1.636233
          Ti     2  22   3  p  3/2      -1.588585     6    18    core     -

          V      3  23   1  s  1/2    -391.974834     2     2    core     -
          V      3  23   2  s  1/2     -42.911425     2     4    core     -
          V      3  23   2  p  1/2     -36.037721
          V      3  23   2  p  3/2     -35.517315     6    10    core     -
          V      3  23   3  s  1/2      -3.883241     2    12    core     -
          V      3  23   3  p  1/2      -2.031039
          V      3  23   3  p  3/2      -1.970113     6    18    core     -

          Cr     4  24   1  s  1/2    -430.233854     2     2    core     -
          Cr     4  24   2  s  1/2     -48.027834     2     4    core     -
          Cr     4  24   2  p  1/2     -40.722470
          Cr     4  24   2  p  3/2     -40.088395     6    10    core     -
          Cr     4  24   3  s  1/2      -4.446598     2    12    core     -
          Cr     4  24   3  p  1/2      -2.419335
          Cr     4  24   3  p  3/2      -2.342919     6    18    core     -

          Al     5  13   1  s  1/2    -109.316255     2     2    core     -
          Al     5  13   2  s  1/2      -6.662525     2     4    core     -
          Al     5  13   2  p  1/2      -3.907676
          Al     5  13   2  p  3/2      -3.875336     6    10    core     -

          Ti     6  22   1  s  1/2    -355.603619     2     2    core     -
          Ti     6  22   2  s  1/2     -38.099261     2     4    core     -
          Ti     6  22   2  p  1/2     -31.656761
          Ti     6  22   2  p  3/2     -31.233665     6    10    core     -
          Ti     6  22   3  s  1/2      -3.344329     2    12    core     -
          Ti     6  22   3  p  1/2      -1.661861
          Ti     6  22   3  p  3/2      -1.613909     6    18    core     -

          V      7  23   1  s  1/2    -392.021797     2     2    core     -
          V      7  23   2  s  1/2     -42.957868     2     4    core     -
          V      7  23   2  p  1/2     -36.084414
          V      7  23   2  p  3/2     -35.563983     6    10    core     -
          V      7  23   3  s  1/2      -3.912484     2    12    core     -
          V      7  23   3  p  1/2      -2.057909
          V      7  23   3  p  3/2      -1.996673     6    18    core     -

          Cr     8  24   1  s  1/2    -430.267688     2     2    core     -
          Cr     8  24   2  s  1/2     -48.060709     2     4    core     -
          Cr     8  24   2  p  1/2     -40.755599
          Cr     8  24   2  p  3/2     -40.121500     6    10    core     -
          Cr     8  24   3  s  1/2      -4.466965     2    12    core     -
          Cr     8  24   3  p  1/2      -2.438092
          Cr     8  24   3  p  3/2      -2.361425     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31238405      -345268.384    -0.997
   1   1s1/2  1/2  -1   2    -109.31235370       345268.435     0.997
                                                      0.051    -0.000

   1   2s1/2 -1/2  -1  12      -6.66630036       -23325.383    -1.000
   1   2s1/2  1/2  -1   3      -6.66626348        23325.379     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.87882371        -3541.648    -1.000
   1   2p3/2 -1/2  -2   4      -3.87880890        -1181.910    -0.332
   1   2p1/2 -1/2   1   5      -3.91109857        -6000.208     0.332
   1   2p3/2  1/2  -2   3      -3.87879410         1179.196     0.334
   1   2p1/2  1/2   1   3      -3.91111337         6002.917    -0.334
   1   2p3/2  3/2  -2   3      -3.87877931         3541.653     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.55668690     -1761374.553    -0.992
   2   1s1/2  1/2  -1   2    -355.55667559      1761374.566     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.05261686      -154136.321    -0.999
   2   2s1/2  1/2  -1   3     -38.05254568       154136.651     0.999
                                                      0.330    -0.000

   2   2p3/2 -3/2  -2  10     -31.18682745       -25850.060    -0.998
   2   2p3/2 -1/2  -2   3     -31.18680749        -8617.718    -0.333
   2   2p1/2 -1/2   1   5     -31.60986153       -45073.586     0.332
   2   2p3/2  1/2  -2   3     -31.18678753         8615.674     0.333
   2   2p1/2  1/2   1   3     -31.60988119        45075.574    -0.332
   2   2p3/2  3/2  -2   2     -31.18676757        25850.115     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.31595997       -21105.183    -1.000
   2   3s1/2  1/2  -1   3      -3.31575884        21105.117     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.58868454        -2939.808    -1.000
   2   3p3/2 -1/2  -2   4      -1.58861774         -983.417    -0.329
   2   3p1/2 -1/2   1   5      -1.63619947        -5138.217     0.329
   2   3p3/2  1/2  -2   3      -1.58855113          976.493     0.337
   2   3p1/2  1/2   1   3      -1.63626616         5145.151    -0.337
   2   3p3/2  3/2  -2   3      -1.58848471         2939.796     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.275
                                      (S)             0.277
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -391.97484101     -2023758.562    -0.991
   3   1s1/2  1/2  -1   2    -391.97482673      2023758.609     0.991
                                                      0.047    -0.000

   3   2s1/2 -1/2  -1   7     -42.91152713      -180170.918    -0.998
   3   2s1/2  1/2  -1   3     -42.91132259       180171.973     0.998
                                                      1.055    -0.000

   3   2p3/2 -3/2  -2   9     -35.51739743       -30281.542    -0.998
   3   2p3/2 -1/2  -2   3     -35.51734222       -10096.571    -0.332
   3   2p1/2 -1/2   1   5     -36.03769428       -53020.750     0.331
   3   2p3/2  1/2  -2   3     -35.51728702        10091.186     0.333
   3   2p1/2  1/2   1   3     -36.03774845        53025.955    -0.332
   3   2p3/2  3/2  -2   2     -35.51723184        30281.720     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.88351136       -25261.372    -1.000
   3   3s1/2  1/2  -1   3      -3.88297055        25261.105     1.000
                                                     -0.266     0.000

   3   3p3/2 -3/2  -2  14      -1.97037987        -3570.343    -1.000
   3   3p3/2 -1/2  -2   4      -1.97020091        -1199.007    -0.325
   3   3p1/2 -1/2   1   5      -2.03095062        -6263.684     0.325
   3   3p3/2  1/2  -2   3      -1.97002300         1181.427     0.341
   3   3p1/2  1/2   1   3      -2.03112891         6281.318    -0.341
   3   3p3/2  3/2  -2   3      -1.96984612         3570.286     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.830
                                      (S)             0.835
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000211

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23376958     -2312235.137    -0.990
   4   1s1/2  1/2  -1   2    -430.23393846      2312232.476     0.990
                                                     -2.661     0.000

   4   2s1/2 -1/2  -1   7     -48.02086835      -209248.129    -0.998
   4   2s1/2  1/2  -1   3     -48.03480158       209171.598     0.998
                                                    -76.531     0.000

   4   2p3/2 -3/2  -2   9     -40.08291583       -35216.769    -0.998
   4   2p3/2 -1/2  -2   4     -40.08652820       -11570.976    -0.348
   4   2p1/2 -1/2   1   5     -40.72429844       -62083.927     0.347
   4   2p3/2  1/2  -2   3     -40.09018100        11911.201     0.317
   4   2p1/2  1/2   1   3     -40.72072500        61756.831    -0.316
   4   2p3/2  3/2  -2   3     -40.09387562        35203.836     0.998
                                                      0.195     0.000

   4   3s1/2 -1/2  -1  11      -4.43003460       -29865.815    -1.000
   4   3s1/2  1/2  -1   3      -4.46316289        29895.703     1.000
                                                     29.888    -0.000

   4   3p3/2 -3/2  -2  13      -2.32677256        -4264.487    -1.000
   4   3p3/2 -1/2  -2   4      -2.33494724        -1173.358    -0.626
   4   3p1/2 -1/2   1   5      -2.42733113        -7787.495     0.625
   4   3p3/2  1/2  -2   4      -2.34493171         2241.843    -0.095
   4   3p1/2  1/2   1   4      -2.41730276         6712.226     0.095
   4   3p3/2  3/2  -2   3      -2.35906785         4271.313     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -49.067
                                      (S)           -49.304
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004022

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.31626932      -345272.404    -0.997
   5   1s1/2  1/2  -1   2    -109.31624150       345272.440     0.997
                                                      0.036    -0.000

   5   2s1/2 -1/2  -1  12      -6.66254216       -23340.918    -1.000
   5   2s1/2  1/2  -1   3      -6.66250852        23340.916     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.87535589        -3545.308    -1.000
   5   2p3/2 -1/2  -2   4      -3.87534250        -1182.999    -0.332
   5   2p1/2 -1/2   1   5      -3.90766961        -6006.483     0.332
   5   2p3/2  1/2  -2   3      -3.87532912         1180.546     0.334
   5   2p1/2  1/2   1   3      -3.90768298         6008.931    -0.334
   5   2p3/2  3/2  -2   3      -3.87531576         3545.314     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.035
                                      (S)             0.035
  *********************************************************


          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    -355.60362400     -1761373.218    -0.992
   6   1s1/2  1/2  -1   2    -355.60361467      1761373.239     0.992
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   8     -38.09932380      -154145.260    -0.999
   6   2s1/2  1/2  -1   3     -38.09919802       154145.900     0.999
                                                      0.639    -0.000

   6   2p3/2 -3/2  -2  10     -31.23371665       -25851.359    -0.998
   6   2p3/2 -1/2  -2   3     -31.23368247        -8618.888    -0.333
   6   2p1/2 -1/2   1   5     -31.65674404       -45075.101     0.332
   6   2p3/2  1/2  -2   3     -31.23364830         8615.389     0.333
   6   2p1/2  1/2   1   3     -31.65677761        45078.490    -0.332
   6   2p3/2  3/2  -2   2     -31.23361414        25851.467     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.34451617       -21177.628    -1.000
   6   3s1/2  1/2  -1   3      -3.34414253        21177.586     1.000
                                                     -0.042     0.000

   6   3p3/2 -3/2  -2  14      -1.61409499        -2955.943    -1.000
   6   3p3/2 -1/2  -2   4      -1.61397019         -991.831    -0.326
   6   3p1/2 -1/2   1   5      -1.66179952        -5162.812     0.326
   6   3p3/2  1/2  -2   3      -1.61384603          978.940     0.340
   6   3p1/2  1/2   1   3      -1.66192377         5175.711    -0.340
   6   3p3/2  3/2  -2   3      -1.61372251         2955.932     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.613
                                      (S)             0.618
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000294

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.02180318     -2023757.514    -0.991
   7   1s1/2  1/2  -1   2    -392.02179091      2023757.565     0.991
                                                      0.051    -0.000

   7   2s1/2 -1/2  -1   7     -42.95799918      -180180.354    -0.998
   7   2s1/2  1/2  -1   3     -42.95773645       180181.740     0.998
                                                      1.386    -0.000

   7   2p3/2 -3/2  -2   9     -35.56408831       -30282.935    -0.998
   7   2p3/2 -1/2  -2   3     -35.56401808       -10097.777    -0.332
   7   2p1/2 -1/2   1   5     -36.08437982       -53022.429     0.331
   7   2p3/2  1/2  -2   3     -35.56394788        10090.928     0.333
   7   2p1/2  1/2   1   3     -36.08444866        53029.040    -0.332
   7   2p3/2  3/2  -2   3     -35.56387769        30283.169     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.91283270       -25334.126    -1.000
   7   3s1/2  1/2  -1   3      -3.91213599        25333.785     1.000
                                                     -0.341     0.000

   7   3p3/2 -3/2  -2  14      -1.99701641        -3586.848    -1.000
   7   3p3/2 -1/2  -2   4      -1.99678578        -1207.091    -0.323
   7   3p1/2 -1/2   1   5      -2.05779603        -6289.353     0.323
   7   3p3/2  1/2  -2   3      -1.99655688         1184.484     0.343
   7   3p1/2  1/2   1   3      -2.05802544         6312.035    -0.343
   7   3p3/2  3/2  -2   3      -1.99632968         3586.770     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.091
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000209

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26759927     -2312235.360    -0.990
   8   1s1/2  1/2  -1   2    -430.26777622      2312232.588     0.990
                                                     -2.771     0.000

   8   2s1/2 -1/2  -1   7     -48.05345942      -209257.901    -0.998
   8   2s1/2  1/2  -1   3     -48.06796038       209178.261     0.998
                                                    -79.641     0.000

   8   2p3/2 -3/2  -2   9     -40.11579771       -35218.329    -0.998
   8   2p3/2 -1/2  -2   4     -40.11955560       -11564.833    -0.348
   8   2p1/2 -1/2   1   5     -40.75750389       -62092.434     0.347
   8   2p3/2  1/2  -2   3     -40.12335723        11918.928     0.317
   8   2p1/2  1/2   1   3     -40.75378484        61752.001    -0.316
   8   2p3/2  3/2  -2   3     -40.12720419        35204.870     0.998
                                                      0.203     0.000

   8   3s1/2 -1/2  -1  11      -4.44972352       -29921.664    -1.000
   8   3s1/2  1/2  -1   3      -4.48420792        29952.608     1.000
                                                     30.944    -0.000

   8   3p3/2 -3/2  -2  13      -2.34460980        -4277.356    -1.000
   8   3p3/2 -1/2  -2   4      -2.35303909        -1175.078    -0.634
   8   3p1/2 -1/2   1   5      -2.44650337        -7812.463     0.633
   8   3p3/2  1/2  -2   4      -2.36338055         2290.158    -0.112
   8   3p1/2  1/2   1   4      -2.43611671         6690.370     0.112
   8   3p3/2  3/2  -2   3      -2.37824321         4284.400     1.000
                                                      0.031    -0.000

  ---------------------------------------------------------
                                                    -51.234
                                      (S)           -51.468
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003361


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0379827273
                  INT       -0.0379827273     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009250787
                  INT       -0.0009250787     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000212697
                  INT        0.0000212697     RAT   1.0000000000
 IT   2  charge   DNS       -0.0149457129
                  INT       -0.0149457129     RAT   1.0000000000
 IT   2  spin     DNS       -0.0040144104
                  INT       -0.0040144104     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001807561
                  INT       -0.0001807561     RAT   1.0000000000
 IT   3  charge   DNS       -0.0027926635
                  INT       -0.0027926635     RAT   1.0000000000
 IT   3  spin     DNS       -0.0067377155
                  INT       -0.0067377155     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000911776
                  INT        0.0000911776     RAT   1.0000000000
 IT   4  charge   DNS       -0.0008771060
                  INT       -0.0008771060     RAT   1.0000000000
 IT   4  spin     DNS       -0.0087892457
                  INT       -0.0087892457     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002872172
                  INT        0.0002872172     RAT   1.0000000000
 IT   5  charge   DNS       -0.0367458094
                  INT       -0.0367458094     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010767041
                  INT       -0.0010767041     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000411830
                  INT       -0.0000411830     RAT   1.0000000000
 IT   6  charge   DNS       -0.0613511573
                  INT       -0.0613511573     RAT   1.0000000000
 IT   6  spin     DNS       -0.0047491373
                  INT       -0.0047491373     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001692795
                  INT       -0.0001692795     RAT   1.0000000000
 IT   7  charge   DNS       -0.0616019832
                  INT       -0.0616019832     RAT   1.0000000000
 IT   7  spin     DNS       -0.0063541346
                  INT       -0.0063541346     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002712970
                  INT       -0.0002712970     RAT   1.0000000000
 IT   8  charge   DNS       -0.0460299608
                  INT       -0.0460299608     RAT   1.0000000000
 IT   8  spin     DNS        0.0054791196
                  INT        0.0054791196     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0011809877
                  INT       -0.0011809877     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2601315730
 <SCF>:     TOTDOSEF    25.0504545033  TOTDOSEFX   25.0504545033

 <CHRDNS>:  TOTNOS       9.2601315730  DQ           0.2601315730
 <CHRDNS>:  TOTDOS      25.0504545033  TOTDOSX     25.0504545033


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.26013157 els.
 E_F CORRECTION     -0.01038431
 NEW FERMI ENERGY    0.72398062


  33 E= 0.7240 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0986   1.0336    0.0068  -0.0022  -0.00000  0.00000    -5.78 s      0.05
  p    1.1015   1.5213    0.0299  -0.0089   0.00128 -0.00001     0.04 ns     0.00
  d    1.4997   0.3269    0.0874   0.0015  -0.00550 -0.00004    -0.02 cor    0.05
  f    0.3636   0.0612    0.0123   0.0006  -0.00165  0.00004   -0.01
 sum   3.0635   2.9431    0.1363  -0.0090  -0.00588 -0.00001    -5.77 v+c   -5.72
 E_band         1.34222216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1078   0.5730    0.0033  -0.0023  -0.00000  0.00000   -11.28 s      0.28
  p    1.5301   0.7005   -0.0845  -0.0028   0.00159 -0.00007    -0.07 ns    -0.00
  d   13.7442   2.5651   -1.1155  -0.0144   0.09820 -0.00180    -0.31 cor    0.27
  f    0.3667   0.0697    0.0126   0.0005  -0.00142  0.00004   -0.01
 sum  15.7487   3.9083   -1.1840  -0.0189   0.09838 -0.00183   -11.67 v+c  -11.40
 E_band         2.30543145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1048   0.6226    0.0038  -0.0024  -0.00000  0.00000   -11.81 s      0.83
  p    1.4073   0.7794   -0.0569  -0.0040   0.00149 -0.00006    -0.03 ns    -0.00
  d   12.7601   3.5505   -0.5406  -0.0401   0.07402 -0.00037     0.03 cor    0.83
  f    0.3591   0.0666    0.0122   0.0005  -0.00143  0.00004   -0.01
 sum  14.6313   5.0191   -0.5815  -0.0460   0.07408 -0.00039   -11.81 v+c  -10.98
 E_band         2.97996708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1046   0.6617    0.0035   0.0029  -0.00000 -0.00000    19.92 s    -49.30
  p    1.3599   0.8342   -0.0527   0.0042   0.00159 -0.00012    -0.18 ns     0.24
  d   11.9802   4.5493   -0.9193   0.2726   0.11118 -0.00271    -2.09 cor  -49.07
  f    0.3492   0.0639    0.0134   0.0008  -0.00135  0.00005   -0.01
 sum  13.7940   6.1091   -0.9551   0.2804   0.11141 -0.00278    17.64 v+c  -31.42
 E_band         3.62840040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2566   1.0013    0.0240  -0.0025  -0.00000  0.00000    -6.72 s      0.03
  p    1.1113   1.4833    0.0298  -0.0082   0.00062 -0.00001     0.03 ns     0.00
  d    1.6090   0.3745   -0.0921   0.0026  -0.00566 -0.00021    -0.03 cor    0.03
  f    0.2674   0.0643   -0.0082   0.0008  -0.00159  0.00000   -0.01
 sum   3.2443   2.9234   -0.0465  -0.0073  -0.00662 -0.00022    -6.73 v+c   -6.69
 E_band         1.30476813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1913   0.5588    0.0118  -0.0019  -0.00000  0.00000    -9.28 s      0.62
  p    1.2513   0.7625   -0.0428  -0.0027   0.00027 -0.00003    -0.01 ns    -0.00
  d   10.2248   2.5154    0.0246  -0.0304   0.00752 -0.00087    -0.09 cor    0.61
  f    0.3001   0.0722   -0.0083   0.0008  -0.00171  0.00000   -0.01
 sum  11.9675   3.9088   -0.0147  -0.0343   0.00608 -0.00090    -9.40 v+c   -8.79
 E_band         2.21329610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1960   0.6049    0.0129  -0.0021  -0.00000  0.00000   -10.25 s      1.10
  p    1.1985   0.8313   -0.0288  -0.0036   0.00028 -0.00002     0.01 ns    -0.01
  d   15.6955   3.5148    0.5460  -0.0527   0.00964 -0.00065    -0.03 cor    1.09
  f    0.2889   0.0694   -0.0082   0.0008  -0.00166  0.00000   -0.01
 sum  17.3789   5.0203    0.5219  -0.0576   0.00826 -0.00068   -10.28 v+c   -9.19
 E_band         2.88187700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7240 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2028   0.6391    0.0137   0.0035  -0.00000 -0.00000    21.31 s    -51.47
  p    1.1888   0.8748   -0.0276   0.0049   0.00040 -0.00008    -0.15 ns     0.23
  d   21.9118   4.5749    2.2990   0.3817   0.21937 -0.00739    -4.45 cor  -51.23
  f    0.2781   0.0666   -0.0072   0.0010  -0.00160  0.00001   -0.01
 sum  23.5815   6.1554    2.2779   0.3911   0.21816 -0.00747    16.71 v+c  -34.53
 E_band         3.57764109 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.0505   9.0000             0.1187           -0.00327
 E_band         5.04633807 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.943073020552291     
 <SCF>:   QEL    21.908273363611467     
 <SCF>:   QEL    23.019126420476731     
 <SCF>:   QEL    24.109127020426154     
 <SCF>:   QEL    12.923433073491235     
 <SCF>:   QEL    21.908819832035416     
 <SCF>:   QEL    23.020311508331147     
 <SCF>:   QEL    24.155445021255414     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94307  -0.05693  -0.00000    1   0.00140  -0.00098
       2   721  22  21.90827  -0.09173  -0.00000    1   0.00140  -0.00098
       3   721  23  23.01913   0.01913  -0.00000    1   0.00140  -0.00098
       4   721  24  24.10913   0.10913   0.00000    1   0.00140  -0.00098
       5   721  13  12.92343  -0.07657   0.00000    2  -0.00140   0.00098
       6   721  22  21.90882  -0.09118   0.00000    2  -0.00140   0.00098
       7   721  23  23.02031   0.02031   0.00000    2  -0.00140   0.00098
       8   721  24  24.15545   0.15545  -0.00000    2  -0.00140   0.00098

     total energy       -3090.29394248

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758462
 *******************************************************************************

     rms-error for type  1:  V =  6.2411D-01     B =  3.9812D-03
     rms-error for type  2:  V =  1.5042D-01     B =  4.9496D-03
     rms-error for type  3:  V =  3.6972D-01     B =  9.0609D-03
     rms-error for type  4:  V =  5.8696D-01     B =  4.4163D-02
     rms-error for type  5:  V =  1.5135D+00     B =  3.2618D-03
     rms-error for type  6:  V =  4.1934D-01     B =  8.2201D-03
     rms-error for type  7:  V =  1.8449D-01     B =  1.0522D-02
     rms-error for type  8:  V =  7.5028D-01     B =  3.1467D-02
     iter.   7     average:  V =  1.5135D+00     B =  4.4163D-02

     execution time for last iteration        11.822 sec


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


 *******************************************************************************
   7 ERR 0.151E+01 0.442E-01 EF  0.72398 -0.01038 D  25.050 M   0.1187  -0.0033
     ETOT      -3090.29394248    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.602

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.326612     2     2    core     -
          Al     1  13   2  s  1/2      -6.680056     2     4    core     -
          Al     1  13   2  p  1/2      -3.924782
          Al     1  13   2  p  3/2      -3.892469     6    10    core     -

          Ti     2  22   1  s  1/2    -355.581604     2     2    core     -
          Ti     2  22   2  s  1/2     -38.077296     2     4    core     -
          Ti     2  22   2  p  1/2     -31.634730
          Ti     2  22   2  p  3/2     -31.211641     6    10    core     -
          Ti     2  22   3  s  1/2      -3.330517     2    12    core     -
          Ti     2  22   3  p  1/2      -1.649781
          Ti     2  22   3  p  3/2      -1.602006     6    18    core     -

          V      3  23   1  s  1/2    -392.001124     2     2    core     -
          V      3  23   2  s  1/2     -42.937819     2     4    core     -
          V      3  23   2  p  1/2     -36.064264
          V      3  23   2  p  3/2     -35.543840     6    10    core     -
          V      3  23   3  s  1/2      -3.897730     2    12    core     -
          V      3  23   3  p  1/2      -2.044388
          V      3  23   3  p  3/2      -1.983300     6    18    core     -

          Cr     4  24   1  s  1/2    -430.247290     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046959     2     4    core     -
          Cr     4  24   2  p  1/2     -40.741013
          Cr     4  24   2  p  3/2     -40.106979     6    10    core     -
          Cr     4  24   3  s  1/2      -4.459900     2    12    core     -
          Cr     4  24   3  p  1/2      -2.431650
          Cr     4  24   3  p  3/2      -2.355085     6    18    core     -

          Al     5  13   1  s  1/2    -109.340970     2     2    core     -
          Al     5  13   2  s  1/2      -6.685902     2     4    core     -
          Al     5  13   2  p  1/2      -3.930993
          Al     5  13   2  p  3/2      -3.898640     6    10    core     -

          Ti     6  22   1  s  1/2    -355.628220     2     2    core     -
          Ti     6  22   2  s  1/2     -38.124431     2     4    core     -
          Ti     6  22   2  p  1/2     -31.681963
          Ti     6  22   2  p  3/2     -31.258860     6    10    core     -
          Ti     6  22   3  s  1/2      -3.360892     2    12    core     -
          Ti     6  22   3  p  1/2      -1.677379
          Ti     6  22   3  p  3/2      -1.629309     6    18    core     -

          V      7  23   1  s  1/2    -392.045652     2     2    core     -
          V      7  23   2  s  1/2     -42.982586     2     4    core     -
          V      7  23   2  p  1/2     -36.109155
          V      7  23   2  p  3/2     -35.588717     6    10    core     -
          V      7  23   3  s  1/2      -3.927593     2    12    core     -
          V      7  23   3  p  1/2      -2.072018
          V      7  23   3  p  3/2      -2.010642     6    18    core     -

          Cr     8  24   1  s  1/2    -430.278070     2     2    core     -
          Cr     8  24   2  s  1/2     -48.077299     2     4    core     -
          Cr     8  24   2  p  1/2     -40.771507
          Cr     8  24   2  p  3/2     -40.137457     6    10    core     -
          Cr     8  24   3  s  1/2      -4.480027     2    12    core     -
          Cr     8  24   3  p  1/2      -2.450305
          Cr     8  24   3  p  3/2      -2.373516     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32663201      -345269.525    -0.997
   1   1s1/2  1/2  -1   2    -109.32659197       345269.594     0.997
                                                      0.069    -0.000

   1   2s1/2 -1/2  -1  12      -6.68008049       -23329.397    -1.000
   1   2s1/2  1/2  -1   3      -6.68003172        23329.393     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.89249866        -3542.519    -1.000
   1   2p3/2 -1/2  -2   4      -3.89247903        -1182.643    -0.332
   1   2p1/2 -1/2   1   5      -3.92477205        -6001.220     0.331
   1   2p3/2  1/2  -2   3      -3.89245943         1179.048     0.335
   1   2p1/2  1/2   1   3      -3.92479164         6004.808    -0.335
   1   2p3/2  3/2  -2   3      -3.89243986         3542.526     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:  0.00000003

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.58161190     -1761373.802    -0.992
   2   1s1/2  1/2  -1   2    -355.58159681      1761373.821     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.07734387      -154142.534    -0.999
   2   2s1/2  1/2  -1   3     -38.07724772       154142.981     0.999
                                                      0.447    -0.000

   2   2p3/2 -3/2  -2  10     -31.21168144       -25850.955    -0.998
   2   2p3/2 -1/2  -2   3     -31.21165449        -8618.379    -0.333
   2   2p1/2 -1/2   1   5     -31.63471635       -45074.753     0.332
   2   2p3/2  1/2  -2   3     -31.21162753         8615.618     0.333
   2   2p1/2  1/2   1   3     -31.63474289        45077.437    -0.332
   2   2p3/2  3/2  -2   2     -31.21160058        25851.031     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.33065347       -21138.973    -1.000
   2   3s1/2  1/2  -1   3      -3.33038040        21138.891     1.000
                                                     -0.082     0.000

   2   3p3/2 -3/2  -2  14      -1.60214181        -2947.327    -1.000
   2   3p3/2 -1/2  -2   4      -1.60205091         -987.184    -0.328
   2   3p1/2 -1/2   1   5      -1.64973590        -5149.850     0.328
   2   3p3/2  1/2  -2   3      -1.60196036          977.774     0.338
   2   3p1/2  1/2   1   3      -1.64982655         5159.272    -0.338
   2   3p3/2  3/2  -2   3      -1.60187016         2947.313     1.000
                                                     -0.003     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000265

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.00113321     -2023757.010    -0.991
   3   1s1/2  1/2  -1   2    -392.00111416      2023757.075     0.991
                                                      0.065    -0.000

   3   2s1/2 -1/2  -1   7     -42.93796106      -180178.110    -0.998
   3   2s1/2  1/2  -1   3     -42.93767785       180179.574     0.998
                                                      1.464    -0.000

   3   2p3/2 -3/2  -2   9     -35.54395496       -30282.493    -0.998
   3   2p3/2 -1/2  -2   3     -35.54387858       -10097.932    -0.332
   3   2p1/2 -1/2   1   5     -36.06422616       -53021.389     0.331
   3   2p3/2  1/2  -2   3     -35.54380223        10090.483     0.333
   3   2p1/2  1/2   1   3     -36.06430109        53028.588    -0.332
   3   2p3/2  3/2  -2   3     -35.54372589        30282.740     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.89810372       -25303.588    -1.000
   3   3s1/2  1/2  -1   3      -3.89735529        25303.218     1.000
                                                     -0.370     0.000

   3   3p3/2 -3/2  -2  14      -1.98366931        -3579.631    -1.000
   3   3p3/2 -1/2  -2   4      -1.98342108        -1205.576    -0.322
   3   3p1/2 -1/2   1   5      -2.04426620        -6276.155     0.322
   3   3p3/2  1/2  -2   3      -1.98317486         1181.247     0.344
   3   3p1/2  1/2   1   3      -2.04451294         6300.559    -0.344
   3   3p3/2  3/2  -2   3      -1.98293061         3579.552     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.152
                                      (S)             1.158
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000286

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24721764     -2312225.248    -0.990
   4   1s1/2  1/2  -1   2    -430.24736240      2312222.754     0.990
                                                     -2.494     0.000

   4   2s1/2 -1/2  -1   7     -48.04029982      -209240.687    -0.998
   4   2s1/2  1/2  -1   3     -48.05361881       209167.366     0.998
                                                    -73.320     0.000

   4   2p3/2 -3/2  -2   9     -40.10174485       -35214.595    -0.998
   4   2p3/2 -1/2  -2   4     -40.10519740       -11577.575    -0.347
   4   2p1/2 -1/2   1   5     -40.74275824       -62073.582     0.346
   4   2p3/2  1/2  -2   3     -40.10868686        11902.579     0.318
   4   2p1/2  1/2   1   3     -40.73934482        61761.155    -0.317
   4   2p3/2  3/2  -2   3     -40.11221446        35202.206     0.998
                                                      0.187     0.000

   4   3s1/2 -1/2  -1  11      -4.44406757       -29902.665    -1.000
   4   3s1/2  1/2  -1   3      -4.47573303        29931.505     1.000
                                                     28.840    -0.000

   4   3p3/2 -3/2  -2  13      -2.33965280        -4272.891    -1.000
   4   3p3/2 -1/2  -2   4      -2.34756081        -1178.403    -0.616
   4   3p1/2 -1/2   1   5      -2.43919651        -7799.269     0.616
   4   3p3/2  1/2  -2   4      -2.35716470         2196.448    -0.075
   4   3p1/2  1/2   1   4      -2.42955036         6774.686     0.075
   4   3p3/2  3/2  -2   3      -2.37051808         4279.465     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -46.750
                                      (S)           -46.974
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003775

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.34098830      -345274.090    -0.997
   5   1s1/2  1/2  -1   2    -109.34095102       345274.140     0.997
                                                      0.050    -0.000

   5   2s1/2 -1/2  -1  12      -6.68592479       -23346.494    -1.000
   5   2s1/2  1/2  -1   3      -6.68587968        23346.493     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.89866723        -3546.559    -1.000
   5   2p3/2 -1/2  -2   4      -3.89864924        -1183.840    -0.332
   5   2p1/2 -1/2   1   5      -3.93098360        -6008.152     0.332
   5   2p3/2  1/2  -2   3      -3.89863126         1180.543     0.335
   5   2p1/2  1/2   1   3      -3.93100156         6011.441    -0.334
   5   2p3/2  3/2  -2   3      -3.89861331         3546.567     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          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    -355.62822692     -1761371.791    -0.992
   6   1s1/2  1/2  -1   2    -355.62821393      1761371.821     0.992
                                                      0.031    -0.000

   6   2s1/2 -1/2  -1   8     -38.12451914      -154149.307    -0.999
   6   2s1/2  1/2  -1   3     -38.12434244       154150.205     0.999
                                                      0.898    -0.000

   6   2p3/2 -3/2  -2  10     -31.25893231       -25851.809    -0.998
   6   2p3/2 -1/2  -2   3     -31.25888429        -8619.754    -0.332
   6   2p1/2 -1/2   1   5     -31.68193914       -45075.182     0.332
   6   2p3/2  1/2  -2   3     -31.25883628         8614.838     0.333
   6   2p1/2  1/2   1   3     -31.68198632        45079.944    -0.332
   6   2p3/2  3/2  -2   3     -31.25878828        25851.961     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.36115344       -21208.519    -1.000
   6   3s1/2  1/2  -1   3      -3.36062996        21208.455     1.000
                                                     -0.064     0.000

   6   3p3/2 -3/2  -2  14      -1.62956940        -2962.939    -1.000
   6   3p3/2 -1/2  -2   4      -1.62939421         -996.815    -0.324
   6   3p1/2 -1/2   1   5      -1.67729276        -5172.133     0.323
   6   3p3/2  1/2  -2   3      -1.62922029          978.758     0.343
   6   3p1/2  1/2   1   3      -1.67746681         5190.200    -0.343
   6   3p3/2  3/2  -2   3      -1.62904762         2962.924     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.858
                                      (S)             0.865
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000406

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.04566001     -2023755.391    -0.991
   7   1s1/2  1/2  -1   2    -392.04564315      2023755.464     0.991
                                                      0.074    -0.000

   7   2s1/2 -1/2  -1   7     -42.98277092      -180184.770    -0.998
   7   2s1/2  1/2  -1   3     -42.98240022       180186.727     0.998
                                                      1.957    -0.000

   7   2p3/2 -3/2  -2   9     -35.58886507       -30283.355    -0.998
   7   2p3/2 -1/2  -2   3     -35.58876601       -10099.341    -0.332
   7   2p1/2 -1/2   1   5     -36.10910614       -53021.821     0.331
   7   2p3/2  1/2  -2   3     -35.58866698        10089.681     0.333
   7   2p1/2  1/2   1   3     -36.10920324        53031.146    -0.332
   7   2p3/2  3/2  -2   3     -35.58856799        30283.686     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  10      -3.92808227       -25370.191    -1.000
   7   3s1/2  1/2  -1   3      -3.92710280        25369.696     1.000
                                                     -0.495     0.000

   7   3p3/2 -3/2  -2  14      -2.01112484        -3594.882    -1.000
   7   3p3/2 -1/2  -2   4      -2.01079975        -1214.525    -0.319
   7   3p1/2 -1/2   1   5      -2.07186006        -6298.347     0.319
   7   3p3/2  1/2  -2   3      -2.01047809         1182.755     0.347
   7   3p1/2  1/2   1   3      -2.07218244         6330.225    -0.347
   7   3p3/2  3/2  -2   3      -2.01015975         3594.770     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.528
                                      (S)             1.536
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000286

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27799199     -2312225.251    -0.990
   8   1s1/2  1/2  -1   2    -430.27814847      2312222.595     0.990
                                                     -2.656     0.000

   8   2s1/2 -1/2  -1   7     -48.07022115      -209248.755    -0.998
   8   2s1/2  1/2  -1   3     -48.08437842       209170.843     0.998
                                                    -77.912     0.000

   8   2p3/2 -3/2  -2   9     -40.13189320       -35215.843    -0.998
   8   2p3/2 -1/2  -2   4     -40.13556081       -11568.133    -0.348
   8   2p1/2 -1/2   1   5     -40.77336449       -62084.366     0.347
   8   2p3/2  1/2  -2   3     -40.13927008        11913.620     0.317
   8   2p1/2  1/2   1   3     -40.76973601        61752.242    -0.316
   8   2p3/2  3/2  -2   3     -40.14302248        35202.678     0.998
                                                      0.199     0.000

   8   3s1/2 -1/2  -1  11      -4.46319976       -29951.189    -1.000
   8   3s1/2  1/2  -1   3      -4.49685384        29981.691     1.000
                                                     30.502    -0.000

   8   3p3/2 -3/2  -2  13      -2.35710721        -4284.229    -1.000
   8   3p3/2 -1/2  -2   4      -2.36538995        -1178.212    -0.628
   8   3p1/2 -1/2   1   5      -2.45845476        -7823.192     0.628
   8   3p3/2  1/2  -2   4      -2.37551998         2264.422    -0.100
   8   3p1/2  1/2   1   4      -2.44828027         6730.078     0.100
   8   3p3/2  3/2  -2   3      -2.38992593         4291.160     1.000
                                                      0.027    -0.000

  ---------------------------------------------------------
                                                    -49.840
                                      (S)           -50.066
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00003211


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0364574582
                  INT       -0.0364574582     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010382360
                  INT       -0.0010382360     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000187233
                  INT        0.0000187233     RAT   1.0000000000
 IT   2  charge   DNS       -0.0147336355
                  INT       -0.0147336355     RAT   1.0000000000
 IT   2  spin     DNS       -0.0031392722
                  INT       -0.0031392722     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002526774
                  INT       -0.0002526774     RAT   1.0000000000
 IT   3  charge   DNS       -0.0000924920
                  INT       -0.0000924920     RAT   1.0000000000
 IT   3  spin     DNS       -0.0062891252
                  INT       -0.0062891252     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000481586
                  INT        0.0000481586     RAT   1.0000000000
 IT   4  charge   DNS        0.0034427191
                  INT        0.0034427191     RAT   1.0000000000
 IT   4  spin     DNS       -0.0083153161
                  INT       -0.0083153161     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002700097
                  INT        0.0002700097     RAT   1.0000000000
 IT   5  charge   DNS       -0.0356043619
                  INT       -0.0356043619     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010470286
                  INT       -0.0010470286     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000364804
                  INT       -0.0000364804     RAT   1.0000000000
 IT   6  charge   DNS       -0.0586411567
                  INT       -0.0586411567     RAT   1.0000000000
 IT   6  spin     DNS       -0.0048471502
                  INT       -0.0048471502     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001410891
                  INT       -0.0001410891     RAT   1.0000000000
 IT   7  charge   DNS       -0.0577645638
                  INT       -0.0577645638     RAT   1.0000000000
 IT   7  spin     DNS       -0.0068037794
                  INT       -0.0068037794     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002141247
                  INT       -0.0002141247     RAT   1.0000000000
 IT   8  charge   DNS       -0.0426231770
                  INT       -0.0426231770     RAT   1.0000000000
 IT   8  spin     DNS        0.0040042926
                  INT        0.0040042926     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010978657
                  INT       -0.0010978657     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2053064566
 <SCF>:     TOTDOSEF    25.9030143203  TOTDOSEFX   25.9030143203

 <CHRDNS>:  TOTNOS       9.2053064566  DQ           0.2053064566
 <CHRDNS>:  TOTDOS      25.9030143203  TOTDOSX     25.9030143203


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.20530646 els.
 E_F CORRECTION     -0.00792597
 NEW FERMI ENERGY    0.71605465


  33 E= 0.7161 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1002   1.0345    0.0051  -0.0021  -0.00000  0.00000    -5.52 s      0.06
  p    1.1657   1.5144    0.0105  -0.0085   0.00123 -0.00001     0.04 ns     0.00
  d    1.4649   0.3225    0.0711   0.0015  -0.00491 -0.00005    -0.02 cor    0.06
  f    0.3623   0.0607    0.0089   0.0006  -0.00137  0.00003   -0.01
 sum   3.0931   2.9320    0.0956  -0.0085  -0.00504 -0.00002    -5.51 v+c   -5.44
 E_band         1.32023906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   0.5707    0.0015  -0.0022  -0.00000  0.00000   -10.85 s      0.38
  p    1.7387   0.6887   -0.1342  -0.0021   0.00178 -0.00008    -0.08 ns    -0.00
  d   14.5603   2.5619   -1.1401  -0.0146   0.09315 -0.00172    -0.30 cor    0.38
  f    0.3656   0.0688    0.0091   0.0005  -0.00114  0.00004   -0.01
 sum  16.7790   3.8902   -1.2637  -0.0183   0.09379 -0.00176   -11.24 v+c  -10.86
 E_band         2.27030539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1111   0.6185    0.0021  -0.0023  -0.00000  0.00000   -11.51 s      1.16
  p    1.5908   0.7643   -0.1001  -0.0034   0.00168 -0.00006    -0.03 ns    -0.01
  d   13.6310   3.5476   -0.6355  -0.0405   0.07641 -0.00035     0.04 cor    1.15
  f    0.3570   0.0657    0.0087   0.0005  -0.00115  0.00004   -0.01
 sum  15.6898   4.9961   -0.7249  -0.0457   0.07693 -0.00037   -11.51 v+c  -10.36
 E_band         2.93677758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1107   0.6561    0.0017   0.0027  -0.00000 -0.00000    18.74 s    -46.97
  p    1.5341   0.8156   -0.0955   0.0043   0.00181 -0.00012    -0.18 ns     0.22
  d   12.6573   4.5500   -1.1365   0.2675   0.11951 -0.00271    -2.08 cor  -46.75
  f    0.3465   0.0629    0.0099   0.0007  -0.00109  0.00004   -0.01
 sum  14.6486   6.0846   -1.2203   0.2753   0.12023 -0.00279    16.47 v+c  -30.28
 E_band         3.58018765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2499   1.0086    0.0206  -0.0024  -0.00000  0.00000    -6.40 s      0.05
  p    1.1595   1.4909    0.0133  -0.0078   0.00046 -0.00001     0.03 ns     0.00
  d    1.6664   0.3707   -0.1005   0.0026  -0.00602 -0.00021    -0.03 cor    0.05
  f    0.2768   0.0635   -0.0113   0.0008  -0.00160  0.00000   -0.01
 sum   3.3526   2.9337   -0.0778  -0.0069  -0.00716 -0.00021    -6.41 v+c   -6.36
 E_band         1.28744854 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1931   0.5571    0.0092  -0.0018  -0.00000  0.00000    -8.97 s      0.86
  p    1.3806   0.7529   -0.0742  -0.0023   0.00023 -0.00003    -0.01 ns    -0.01
  d   10.5403   2.5484   -0.0758  -0.0302   0.00710 -0.00082    -0.09 cor    0.86
  f    0.3088   0.0709   -0.0117   0.0008  -0.00170 -0.00000   -0.01
 sum  12.4228   3.9294   -0.1524  -0.0336   0.00562 -0.00085    -9.08 v+c   -8.22
 E_band         2.20307332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1974   0.6012    0.0102  -0.0020  -0.00000  0.00000   -10.00 s      1.54
  p    1.3176   0.8178   -0.0577  -0.0032   0.00023 -0.00002     0.01 ns    -0.01
  d   15.9107   3.5558    0.4019  -0.0535   0.00305 -0.00050     0.02 cor    1.53
  f    0.2969   0.0680   -0.0115   0.0008  -0.00166  0.00000   -0.01
 sum  17.7225   5.0429    0.3429  -0.0579   0.00163 -0.00052    -9.98 v+c   -8.45
 E_band         2.86875003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7161 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2039   0.6335    0.0108   0.0034  -0.00000 -0.00000    20.81 s    -50.07
  p    1.3061   0.8575   -0.0573   0.0050   0.00036 -0.00008    -0.15 ns     0.23
  d   21.8441   4.6069    2.0198   0.3839   0.18983 -0.00685    -4.25 cor  -49.84
  f    0.2855   0.0652   -0.0103   0.0010  -0.00160  0.00000   -0.01
 sum  23.6395   6.1632    1.9630   0.3933   0.18860 -0.00692    16.40 v+c  -33.44
 E_band         3.55137853 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.9030   9.0000             0.1184           -0.00308
 E_band         4.99680647 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.932014500881783     
 <SCF>:   QEL    21.890199797052396     
 <SCF>:   QEL    22.996058022188603     
 <SCF>:   QEL    24.084619300713751     
 <SCF>:   QEL    12.933689928280225     
 <SCF>:   QEL    21.929356210922741     
 <SCF>:   QEL    23.042924089360319     
 <SCF>:   QEL    24.163173176660582     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93201  -0.06799   0.00000    1  -0.01630   0.01142
       2   721  22  21.89020  -0.10980  -0.00000    1  -0.01630   0.01142
       3   721  23  22.99606  -0.00394  -0.00000    1  -0.01630   0.01142
       4   721  24  24.08462   0.08462   0.00000    1  -0.01630   0.01142
       5   721  13  12.93369  -0.06631   0.00000    2   0.01630  -0.01142
       6   721  22  21.92936  -0.07064  -0.00000    2   0.01630  -0.01142
       7   721  23  23.04292   0.04292   0.00000    2   0.01630  -0.01142
       8   721  24  24.16317   0.16317   0.00000    2   0.01630  -0.01142

     total energy       -3090.29878112

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.756090
 *******************************************************************************

     rms-error for type  1:  V =  5.2165D-01     B =  3.2463D-03
     rms-error for type  2:  V =  1.3055D-01     B =  4.0097D-03
     rms-error for type  3:  V =  2.7491D-01     B =  7.7314D-03
     rms-error for type  4:  V =  4.4998D-01     B =  3.9892D-02
     rms-error for type  5:  V =  1.4497D+00     B =  2.6325D-03
     rms-error for type  6:  V =  2.9498D-01     B =  6.8938D-03
     rms-error for type  7:  V =  1.0922D-01     B =  9.1347D-03
     rms-error for type  8:  V =  6.2739D-01     B =  2.8023D-02
     iter.   8     average:  V =  1.4497D+00     B =  3.9892D-02

     execution time for last iteration        12.567 sec


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


 *******************************************************************************
   8 ERR 0.145E+01 0.399E-01 EF  0.71605 -0.00793 D  25.903 M   0.1184  -0.0031
     ETOT      -3090.29878112    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.362052     2     2    core     -
          Al     1  13   2  s  1/2      -6.714687     2     4    core     -
          Al     1  13   2  p  1/2      -3.959140
          Al     1  13   2  p  3/2      -3.926809     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637892     2     2    core     -
          Ti     2  22   2  s  1/2     -38.134073     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691717
          Ti     2  22   2  p  3/2     -31.268602     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364766     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681473
          Ti     2  22   3  p  3/2      -1.633406     6    18    core     -

          V      3  23   1  s  1/2    -392.059594     2     2    core     -
          V      3  23   2  s  1/2     -42.997785     2     4    core     -
          V      3  23   2  p  1/2     -36.124402
          V      3  23   2  p  3/2     -35.603953     6    10    core     -
          V      3  23   3  s  1/2      -3.931585     2    12    core     -
          V      3  23   3  p  1/2      -2.075655
          V      3  23   3  p  3/2      -2.014201     6    18    core     -

          Cr     4  24   1  s  1/2    -430.272092     2     2    core     -
          Cr     4  24   2  s  1/2     -48.086907     2     4    core     -
          Cr     4  24   2  p  1/2     -40.779332
          Cr     4  24   2  p  3/2     -40.145414     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489559     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459133
          Cr     4  24   3  p  3/2      -2.382248     6    18    core     -

          Al     5  13   1  s  1/2    -109.401601     2     2    core     -
          Al     5  13   2  s  1/2      -6.744290     2     4    core     -
          Al     5  13   2  p  1/2      -3.989163
          Al     5  13   2  p  3/2      -3.956785     6    10    core     -

          Ti     6  22   1  s  1/2    -355.677350     2     2    core     -
          Ti     6  22   2  s  1/2     -38.176128     2     4    core     -
          Ti     6  22   2  p  1/2     -31.733554
          Ti     6  22   2  p  3/2     -31.310448     6    10    core     -
          Ti     6  22   3  s  1/2      -3.395522     2    12    core     -
          Ti     6  22   3  p  1/2      -1.709847
          Ti     6  22   3  p  3/2      -1.661535     6    18    core     -

          V      7  23   1  s  1/2    -392.088247     2     2    core     -
          V      7  23   2  s  1/2     -43.028716     2     4    core     -
          V      7  23   2  p  1/2     -36.155097
          V      7  23   2  p  3/2     -35.634661     6    10    core     -
          V      7  23   3  s  1/2      -3.955849     2    12    core     -
          V      7  23   3  p  1/2      -2.098309
          V      7  23   3  p  3/2      -2.036661     6    18    core     -

          Cr     8  24   1  s  1/2    -430.287978     2     2    core     -
          Cr     8  24   2  s  1/2     -48.103762     2     4    core     -
          Cr     8  24   2  p  1/2     -40.796045
          Cr     8  24   2  p  3/2     -40.162136     6    10    core     -
          Cr     8  24   3  s  1/2      -4.504073     2    12    core     -
          Cr     8  24   3  p  1/2      -2.472723
          Cr     8  24   3  p  3/2      -2.395716     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36208324      -345272.176    -0.997
   1   1s1/2  1/2  -1   2    -109.36201985       345272.287     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.71472555       -23338.964    -1.000
   1   2s1/2  1/2  -1   3      -6.71464817        23338.958     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.92685534        -3544.587    -1.000
   1   2p3/2 -1/2  -2   4      -3.92682413        -1184.399    -0.331
   1   2p1/2 -1/2   1   5      -3.95912489        -6003.605     0.330
   1   2p3/2  1/2  -2   3      -3.92679299         1178.686     0.336
   1   2p1/2  1/2   1   3      -3.95915601         6009.306    -0.336
   1   2p3/2  3/2  -2   3      -3.92676190         3544.599     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63790352     -1761370.965    -0.992
   2   1s1/2  1/2  -1   2    -355.63788027      1761370.994     0.992
                                                      0.029    -0.000

   2   2s1/2 -1/2  -1   8     -38.13415232      -154154.973    -0.999
   2   2s1/2  1/2  -1   3     -38.13399274       154155.725     0.999
                                                      0.752    -0.000

   2   2p3/2 -3/2  -2  10     -31.26866883       -25852.583    -0.998
   2   2p3/2 -1/2  -2   3     -31.26862429        -8619.830    -0.332
   2   2p1/2 -1/2   1   5     -31.69169479       -45076.617     0.332
   2   2p3/2  1/2  -2   3     -31.26857977         8615.270     0.333
   2   2p1/2  1/2   1   3     -31.69173862        45081.050    -0.332
   2   2p3/2  3/2  -2   2     -31.26853525        25852.710     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36499432       -21216.599    -1.000
   2   3s1/2  1/2  -1   3      -3.36453809        21216.478     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.63363312        -2964.641    -1.000
   2   3p3/2 -1/2  -2   4      -1.63348069         -996.186    -0.325
   2   3p1/2 -1/2   1   5      -1.68139790        -5176.294     0.325
   2   3p3/2  1/2  -2   3      -1.63332923          980.451     0.342
   2   3p1/2  1/2   1   3      -1.68154951         5192.046    -0.341
   2   3p3/2  3/2  -2   3      -1.63317872         2964.621     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.654
                                      (S)             0.659
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000427

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05960844     -2023751.994    -0.991
   3   1s1/2  1/2  -1   2    -392.05957856      2023752.101     0.991
                                                      0.107    -0.000

   3   2s1/2 -1/2  -1   7     -42.99802771      -180191.786    -0.998
   3   2s1/2  1/2  -1   3     -42.99754200       180194.310     0.998
                                                      2.524    -0.000

   3   2p3/2 -3/2  -2   9     -35.60414854       -30284.046    -0.998
   3   2p3/2 -1/2  -2   3     -35.60401784       -10101.132    -0.332
   3   2p1/2 -1/2   1   5     -36.12433766       -53021.512     0.331
   3   2p3/2  1/2  -2   3     -35.60388721        10088.388     0.333
   3   2p1/2  1/2   1   3     -36.12446583        53033.824    -0.332
   3   2p3/2  3/2  -2   3     -35.60375665        30284.472     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.93222602       -25398.880    -1.000
   3   3s1/2  1/2  -1   3      -3.93094469        25398.237     1.000
                                                     -0.643     0.000

   3   3p3/2 -3/2  -2  14      -2.01483345        -3600.654    -1.000
   3   3p3/2 -1/2  -2   4      -2.01440616        -1221.639    -0.315
   3   3p1/2 -1/2   1   5      -2.07544967        -6303.157     0.315
   3   3p3/2  1/2  -2   3      -2.01398478         1180.000     0.351
   3   3p1/2  1/2   1   3      -2.07587196         6344.929    -0.351
   3   3p3/2  3/2  -2   3      -2.01356907         3600.516     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.977
                                      (S)             1.988
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000463

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.27204949     -2312199.930    -0.990
   4   1s1/2  1/2  -1   2    -430.27213511      2312197.854     0.990
                                                     -2.076     0.000

   4   2s1/2 -1/2  -1   7     -48.08103220      -209217.586    -0.998
   4   2s1/2  1/2  -1   3     -48.09278251       209152.493     0.998
                                                    -65.093     0.000

   4   2p3/2 -3/2  -2   9     -40.14080506       -35208.364    -0.998
   4   2p3/2 -1/2  -2   4     -40.14384906       -11594.263    -0.345
   4   2p1/2 -1/2   1   5     -40.78086431       -62045.950     0.344
   4   2p3/2  1/2  -2   3     -40.14692173        11880.431     0.320
   4   2p1/2  1/2   1   3     -40.77785918        61770.944    -0.319
   4   2p3/2  3/2  -2   3     -40.15002392        35197.369     0.998
                                                      0.166     0.000

   4   3s1/2 -1/2  -1  11      -4.47560385       -29981.157    -1.000
   4   3s1/2  1/2  -1   3      -4.50351553        30007.364     1.000
                                                     26.208    -0.000

   4   3p3/2 -3/2  -2  13      -2.36865273        -4290.957    -1.000
   4   3p3/2 -1/2  -2   4      -2.37583926        -1193.154    -0.589
   4   3p1/2 -1/2   1   5      -2.46556186        -7820.496     0.589
   4   3p3/2  1/2  -2   4      -2.38442968         2082.745    -0.022
   4   3p1/2  1/2   1   4      -2.45693329         6924.983     0.022
   4   3p3/2  3/2  -2   3      -2.39584437         4296.906     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -40.769
                                      (S)           -40.961
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003176

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.40163120      -345277.678    -0.997
   5   1s1/2  1/2  -1   2    -109.40157103       345277.763     0.997
                                                      0.085    -0.000

   5   2s1/2 -1/2  -1  12      -6.74432683       -23358.762    -1.000
   5   2s1/2  1/2  -1   3      -6.74425406        23358.758     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.95682892        -3549.288    -1.000
   5   2p3/2 -1/2  -2   4      -3.95679981        -1185.773    -0.331
   5   2p1/2 -1/2   1   5      -3.98914878        -6011.690     0.331
   5   2p3/2  1/2  -2   3      -3.95677075         1180.444     0.336
   5   2p1/2  1/2   1   3      -3.98917783         6017.007    -0.335
   5   2p3/2  3/2  -2   3      -3.95674174         3549.301     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (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    -355.67736058     -1761367.317    -0.992
   6   1s1/2  1/2  -1   2    -355.67733935      1761367.372     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.17628033      -154155.167    -0.999
   6   2s1/2  1/2  -1   3     -38.17597472       154156.725     0.999
                                                      1.558    -0.000

   6   2p3/2 -3/2  -2  10     -31.31057258       -25852.134    -0.998
   6   2p3/2 -1/2  -2   3     -31.31048963        -8621.671    -0.332
   6   2p1/2 -1/2   1   5     -31.73351343       -45074.006     0.331
   6   2p3/2  1/2  -2   3     -31.31040671         8613.181     0.333
   6   2p1/2  1/2   1   3     -31.73359489        45082.229    -0.332
   6   2p3/2  3/2  -2   3     -31.31032383        25852.398     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39597260       -21272.073    -1.000
   6   3s1/2  1/2  -1   3      -3.39507098        21271.946     1.000
                                                     -0.127     0.000

   6   3p3/2 -3/2  -2  15      -1.66198438        -2977.346    -1.000
   6   3p3/2 -1/2  -2   4      -1.66168123        -1008.404    -0.317
   6   3p1/2 -1/2   1   5      -1.70970140        -5189.987     0.316
   6   3p3/2  1/2  -2   3      -1.66138187          977.324     0.350
   6   3p1/2  1/2   1   3      -1.71000101         5221.089    -0.349
   6   3p3/2  3/2  -2   3      -1.66108614         2977.316     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.475
                                      (S)             1.486
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000667

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.08826032     -2023749.097    -0.991
   7   1s1/2  1/2  -1   2    -392.08823281      2023749.226     0.991
                                                      0.128    -0.000

   7   2s1/2 -1/2  -1   7     -43.02904075      -180189.860    -0.998
   7   2s1/2  1/2  -1   3     -43.02839113       180193.295     0.998
                                                      3.435    -0.000

   7   2p3/2 -3/2  -2   9     -35.63492085       -30283.328    -0.998
   7   2p3/2 -1/2  -2   3     -35.63474742       -10103.005    -0.332
   7   2p1/2 -1/2   1   5     -36.15501172       -53018.354     0.331
   7   2p3/2  1/2  -2   3     -35.63457409        10086.098     0.334
   7   2p1/2  1/2   1   3     -36.15518167        53034.673    -0.333
   7   2p3/2  3/2  -2   3     -35.63440088        30283.908     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95670291       -25440.481    -1.000
   7   3s1/2  1/2  -1   3      -3.95499604        25439.578     1.000
                                                     -0.904     0.000

   7   3p3/2 -3/2  -2  14      -2.03750166        -3610.557    -1.000
   7   3p3/2 -1/2  -2   4      -2.03693113        -1232.251    -0.309
   7   3p1/2 -1/2   1   5      -2.09803817        -6312.621     0.308
   7   3p3/2  1/2  -2   4      -2.03637108         1176.918     0.357
   7   3p1/2  1/2   1   4      -2.09859953         6368.152    -0.357
   7   3p3/2  3/2  -2   3      -2.03582095         3610.353     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.647
                                      (S)             2.660
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000475

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.28792471     -2312199.554    -0.990
   8   1s1/2  1/2  -1   2    -430.28803139      2312197.177     0.990
                                                     -2.377     0.000

   8   2s1/2 -1/2  -1   7     -48.09710324      -209220.066    -0.998
   8   2s1/2  1/2  -1   3     -48.11042204       209146.383     0.998
                                                    -73.683     0.000

   8   2p3/2 -3/2  -2   9     -40.15691054       -35208.634    -0.998
   8   2p3/2 -1/2  -2   4     -40.16035774       -11575.821    -0.347
   8   2p1/2 -1/2   1   5     -40.79778721       -62062.700     0.346
   8   2p3/2  1/2  -2   3     -40.16384174        11900.317     0.318
   8   2p1/2  1/2   1   3     -40.79437965        61750.840    -0.317
   8   2p3/2  3/2  -2   3     -40.16736376        35196.186     0.998
                                                      0.188     0.000

   8   3s1/2 -1/2  -1  11      -4.48827368       -30002.724    -1.000
   8   3s1/2  1/2  -1   3      -4.51987335        30032.266     1.000
                                                     29.541    -0.000

   8   3p3/2 -3/2  -2  14      -2.38031840        -4296.509    -1.000
   8   3p3/2 -1/2  -2   4      -2.38822453        -1185.436    -0.614
   8   3p1/2 -1/2   1   5      -2.48023751        -7840.599     0.614
   8   3p3/2  1/2  -2   4      -2.39781698         2200.364    -0.071
   8   3p1/2  1/2   1   4      -2.47060223         6819.001     0.071
   8   3p3/2  3/2  -2   3      -2.41111532         4303.198     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -46.311
                                      (S)           -46.518
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002880


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0379109978
                  INT       -0.0379109978     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003734680
                  INT       -0.0003734680     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000151880
                  INT        0.0000151880     RAT   1.0000000000
 IT   2  charge   DNS       -0.0127429453
                  INT       -0.0127429453     RAT   1.0000000000
 IT   2  spin     DNS       -0.0058682536
                  INT       -0.0058682536     RAT   1.0000000000
 IT   2  orbital  DNS        0.0001300897
                  INT        0.0001300897     RAT   1.0000000000
 IT   3  charge   DNS       -0.0063604235
                  INT       -0.0063604235     RAT   1.0000000000
 IT   3  spin     DNS       -0.0068043943
                  INT       -0.0068043943     RAT   1.0000000000
 IT   3  orbital  DNS        0.0002468753
                  INT        0.0002468753     RAT   1.0000000000
 IT   4  charge   DNS       -0.0072531152
                  INT       -0.0072531152     RAT   1.0000000000
 IT   4  spin     DNS       -0.0084675254
                  INT       -0.0084675254     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003717186
                  INT        0.0003717186     RAT   1.0000000000
 IT   5  charge   DNS       -0.0369276259
                  INT       -0.0369276259     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008611734
                  INT       -0.0008611734     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000546674
                  INT       -0.0000546674     RAT   1.0000000000
 IT   6  charge   DNS       -0.0657905184
                  INT       -0.0657905184     RAT   1.0000000000
 IT   6  spin     DNS       -0.0034216024
                  INT       -0.0034216024     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002280767
                  INT       -0.0002280767     RAT   1.0000000000
 IT   7  charge   DNS       -0.0667401615
                  INT       -0.0667401615     RAT   1.0000000000
 IT   7  spin     DNS       -0.0037390831
                  INT       -0.0037390831     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0003122207
                  INT       -0.0003122207     RAT   1.0000000000
 IT   8  charge   DNS       -0.0477011640
                  INT       -0.0477011640     RAT   1.0000000000
 IT   8  spin     DNS        0.0121464900
                  INT        0.0121464900     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0010604309
                  INT       -0.0010604309     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.4320304312
 <SCF>:     TOTDOSEF    26.3598142916  TOTDOSEFX   26.3598142916

 <CHRDNS>:  TOTNOS       9.4320304312  DQ           0.4320304312
 <CHRDNS>:  TOTDOS      26.3598142916  TOTDOSX     26.3598142916


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.43203043 els.
 E_F CORRECTION     -0.01638974
 NEW FERMI ENERGY    0.69966491


  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    0.1014   1.0387    0.0088  -0.0019  -0.00000  0.00000    -5.11 s      0.11
  p    1.1774   1.5045    0.0468  -0.0083   0.00239 -0.00002     0.03 ns     0.00
  d    1.6126   0.3111    0.0967   0.0010  -0.00947  0.00001    -0.01 cor    0.11
  f    0.3882   0.0588    0.0147   0.0005  -0.00336  0.00006   -0.01
 sum   3.2796   2.9130    0.1670  -0.0087  -0.01044  0.00005    -5.10 v+c   -4.99
 E_band         1.27292915 [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    0.1111   0.5661    0.0059  -0.0021  -0.00000  0.00000   -10.17 s      0.66
  p    1.5740   0.6690   -0.0401  -0.0027   0.00285 -0.00010    -0.10 ns    -0.01
  d   12.1593   2.6454   -0.6961  -0.0227   0.09929 -0.00143    -0.23 cor    0.65
  f    0.3868   0.0664    0.0149   0.0004  -0.00306  0.00006   -0.01
 sum  14.2313   3.9468   -0.7154  -0.0271   0.09908 -0.00147   -10.50 v+c   -9.85
 E_band         2.25850077 [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    0.1094   0.6098    0.0062  -0.0023  -0.00000  0.00000   -11.16 s      1.99
  p    1.4789   0.7358   -0.0226  -0.0039   0.00272 -0.00008    -0.05 ns    -0.01
  d   11.5151   3.6434   -0.0695  -0.0509   0.05678  0.00012     0.21 cor    1.98
  f    0.3758   0.0631    0.0144   0.0004  -0.00300  0.00006   -0.01
 sum  13.4791   5.0520   -0.0714  -0.0567   0.05650  0.00010   -11.00 v+c   -9.03
 E_band         2.91247206 [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    0.1101   0.6435    0.0060   0.0022  -0.00000 -0.00000    15.37 s    -40.96
  p    1.4490   0.7784   -0.0215   0.0028   0.00283 -0.00013    -0.18 ns     0.19
  d   11.4330   4.6176   -0.1932   0.2332   0.08566 -0.00189    -1.65 cor  -40.77
  f    0.3632   0.0602    0.0154   0.0006  -0.00286  0.00006   -0.01
 sum  13.3553   6.0998   -0.1934   0.2387   0.08563 -0.00196    13.53 v+c  -27.24
 E_band         3.52071549 [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    0.2848   1.0293    0.0257  -0.0021  -0.00000  0.00000    -5.84 s      0.08
  p    1.1583   1.5209    0.0470  -0.0076   0.00135 -0.00002     0.03 ns     0.00
  d    1.5330   0.3706   -0.0485   0.0014  -0.00337 -0.00024    -0.02 cor    0.08
  f    0.2602   0.0628   -0.0016   0.0005  -0.00140 -0.00000   -0.01
 sum   3.2363   2.9836    0.0225  -0.0078  -0.00342 -0.00026    -5.84 v+c   -5.75
 E_band         1.25740806 [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    0.2065   0.5531    0.0152  -0.0018  -0.00000  0.00000    -8.70 s      1.49
  p    1.2728   0.7360   -0.0102  -0.0028   0.00077 -0.00004    -0.02 ns    -0.01
  d   11.1857   2.6212    0.2993  -0.0361   0.02951 -0.00103    -0.12 cor    1.48
  f    0.2883   0.0691   -0.0010   0.0005  -0.00150 -0.00001   -0.01
 sum  12.9532   3.9793    0.3033  -0.0402   0.02877 -0.00107    -8.85 v+c   -7.37
 E_band         2.18080583 [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    0.2132   0.5917    0.0161  -0.0020  -0.00000  0.00000    -9.87 s      2.66
  p    1.2404   0.7902   -0.0021  -0.0036   0.00080 -0.00003     0.00 ns    -0.01
  d   17.6067   3.5586    0.7880  -0.0617   0.05937 -0.00109    -0.15 cor    2.65
  f    0.2754   0.0659   -0.0012   0.0005  -0.00144 -0.00001   -0.01
 sum  19.3357   5.0065    0.8008  -0.0667   0.05874 -0.00113   -10.02 v+c   -7.37
 E_band         2.78434078 [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    0.2214   0.6201    0.0169   0.0031  -0.00000 -0.00000    18.94 s    -46.52
  p    1.2427   0.8219   -0.0025   0.0040   0.00094 -0.00009    -0.14 ns     0.21
  d   24.8421   4.5513    2.5152   0.3740   0.40534 -0.00973    -5.50 cor  -46.31
  f    0.2639   0.0630   -0.0005   0.0007  -0.00139 -0.00000   -0.02
 sum  26.5701   6.0564    2.5291   0.3818   0.40489 -0.00982    13.28 v+c  -33.03
 E_band         3.41378479 [Ry]
 -------------------------------------------------------------------------------
 TOT  26.3598   9.0000             0.0974           -0.00364
 E_band         4.88628191 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.912989840454083     
 <SCF>:   QEL    21.946848971947290     
 <SCF>:   QEL    23.052042017731441     
 <SCF>:   QEL    24.099754460954919     
 <SCF>:   QEL    12.983606251983344     
 <SCF>:   QEL    21.979296647529356     
 <SCF>:   QEL    23.006452515154866     
 <SCF>:   QEL    24.056383603181679     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.91299  -0.08701  -0.00000    1  -0.00510   0.00357
       2   721  22  21.94685  -0.05315   0.00000    1  -0.00510   0.00357
       3   721  23  23.05204   0.05204  -0.00000    1  -0.00510   0.00357
       4   721  24  24.09975   0.09975   0.00000    1  -0.00510   0.00357
       5   721  13  12.98361  -0.01639  -0.00000    2   0.00510  -0.00357
       6   721  22  21.97930  -0.02070  -0.00000    2   0.00510  -0.00357
       7   721  23  23.00645   0.00645   0.00000    2   0.00510  -0.00357
       8   721  24  24.05638   0.05638  -0.00000    2   0.00510  -0.00357

     total energy       -3090.30441136

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751182
 *******************************************************************************

     rms-error for type  1:  V =  7.1305D-01     B =  2.4889D-03
     rms-error for type  2:  V =  5.8741D-01     B =  5.6780D-03
     rms-error for type  3:  V =  7.4912D-01     B =  7.6560D-03
     rms-error for type  4:  V =  4.0972D-01     B =  3.4117D-02
     rms-error for type  5:  V =  3.9768D-01     B =  2.4980D-03
     rms-error for type  6:  V =  5.4515D-01     B =  6.7733D-03
     rms-error for type  7:  V =  2.6100D-01     B =  8.1812D-03
     rms-error for type  8:  V =  6.2301D-01     B =  2.1037D-02
     iter.   9     average:  V =  7.4912D-01     B =  3.4117D-02

     execution time for last iteration        12.598 sec


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


 *******************************************************************************
   9 ERR 0.749E+00 0.341E-01 EF  0.69966 -0.01639 D  26.360 M   0.0974  -0.0036
     ETOT      -3090.30441136    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.626

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.361278     2     2    core     -
          Al     1  13   2  s  1/2      -6.714266     2     4    core     -
          Al     1  13   2  p  1/2      -3.958709
          Al     1  13   2  p  3/2      -3.926379     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625017     2     2    core     -
          Ti     2  22   2  s  1/2     -38.122149     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679633
          Ti     2  22   2  p  3/2     -31.256530     6    10    core     -
          Ti     2  22   3  s  1/2      -3.357095     2    12    core     -
          Ti     2  22   3  p  1/2      -1.674213
          Ti     2  22   3  p  3/2      -1.626196     6    18    core     -

          V      3  23   1  s  1/2    -392.045211     2     2    core     -
          V      3  23   2  s  1/2     -42.984498     2     4    core     -
          V      3  23   2  p  1/2     -36.110911
          V      3  23   2  p  3/2     -35.590479     6    10    core     -
          V      3  23   3  s  1/2      -3.923732     2    12    core     -
          V      3  23   3  p  1/2      -2.068241
          V      3  23   3  p  3/2      -2.006853     6    18    core     -

          Cr     4  24   1  s  1/2    -430.261018     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075947     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768285
          Cr     4  24   2  p  3/2     -40.134376     6    10    core     -
          Cr     4  24   3  s  1/2      -4.483265     2    12    core     -
          Cr     4  24   3  p  1/2      -2.453224
          Cr     4  24   3  p  3/2      -2.376408     6    18    core     -

          Al     5  13   1  s  1/2    -109.396144     2     2    core     -
          Al     5  13   2  s  1/2      -6.739877     2     4    core     -
          Al     5  13   2  p  1/2      -3.984702
          Al     5  13   2  p  3/2      -3.952329     6    10    core     -

          Ti     6  22   1  s  1/2    -355.664151     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163726     2     4    core     -
          Ti     6  22   2  p  1/2     -31.721009
          Ti     6  22   2  p  3/2     -31.297914     6    10    core     -
          Ti     6  22   3  s  1/2      -3.387447     2    12    core     -
          Ti     6  22   3  p  1/2      -1.702212
          Ti     6  22   3  p  3/2      -1.653952     6    18    core     -

          V      7  23   1  s  1/2    -392.078031     2     2    core     -
          V      7  23   2  s  1/2     -43.019275     2     4    core     -
          V      7  23   2  p  1/2     -36.145503
          V      7  23   2  p  3/2     -35.625080     6    10    core     -
          V      7  23   3  s  1/2      -3.950895     2    12    core     -
          V      7  23   3  p  1/2      -2.093722
          V      7  23   3  p  3/2      -2.032129     6    18    core     -

          Cr     8  24   1  s  1/2    -430.278940     2     2    core     -
          Cr     8  24   2  s  1/2     -48.094615     2     4    core     -
          Cr     8  24   2  p  1/2     -40.786848
          Cr     8  24   2  p  3/2     -40.152944     6    10    core     -
          Cr     8  24   3  s  1/2      -4.499027     2    12    core     -
          Cr     8  24   3  p  1/2      -2.468036
          Cr     8  24   3  p  3/2      -2.391092     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36130865      -345271.875    -0.997
   1   1s1/2  1/2  -1   2    -109.36124678       345271.984     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.71430401       -23338.114    -1.000
   1   2s1/2  1/2  -1   3      -6.71422848        23338.108     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.92642420        -3544.399    -1.000
   1   2p3/2 -1/2  -2   4      -3.92639373        -1184.268    -0.331
   1   2p1/2 -1/2   1   5      -3.95869339        -6003.357     0.330
   1   2p3/2  1/2  -2   3      -3.92636332         1178.690     0.336
   1   2p1/2  1/2   1   3      -3.95872379         6008.923    -0.335
   1   2p3/2  3/2  -2   3      -3.92633296         3544.411     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62502884     -1761370.254    -0.992
   2   1s1/2  1/2  -1   2    -355.62500613      1761370.283     0.992
                                                      0.029    -0.000

   2   2s1/2 -1/2  -1   8     -38.12223130      -154151.050    -0.999
   2   2s1/2  1/2  -1   3     -38.12206768       154151.826     0.999
                                                      0.776    -0.000

   2   2p3/2 -3/2  -2  10     -31.25659863       -25851.866    -0.998
   2   2p3/2 -1/2  -2   3     -31.25655309        -8619.644    -0.332
   2   2p1/2 -1/2   1   5     -31.67961014       -45075.348     0.332
   2   2p3/2  1/2  -2   3     -31.25650755         8614.980     0.333
   2   2p1/2  1/2   1   3     -31.67965496        45079.880    -0.332
   2   2p3/2  3/2  -2   2     -31.25646202        25851.997     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.35732953       -21203.662    -1.000
   2   3s1/2  1/2  -1   3      -3.35686103        21203.541     1.000
                                                     -0.121     0.000

   2   3p3/2 -3/2  -2  14      -1.62642885        -2961.756    -1.000
   2   3p3/2 -1/2  -2   4      -1.62627232         -995.442    -0.325
   2   3p1/2 -1/2   1   5      -1.67413663        -5171.128     0.324
   2   3p3/2  1/2  -2   3      -1.62611681          979.284     0.342
   2   3p1/2  1/2   1   3      -1.67429230         5187.303    -0.342
   2   3p3/2  3/2  -2   3      -1.62596229         2961.735     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.679
                                      (S)             0.685
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000440

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04522534     -2023751.258    -0.991
   3   1s1/2  1/2  -1   2    -392.04519619      2023751.365     0.991
                                                      0.106    -0.000

   3   2s1/2 -1/2  -1   7     -42.98474319      -180186.630    -0.998
   3   2s1/2  1/2  -1   3     -42.98425282       180189.182     0.998
                                                      2.553    -0.000

   3   2p3/2 -3/2  -2   9     -35.59067654       -30283.131    -0.998
   3   2p3/2 -1/2  -2   3     -35.59054471       -10100.883    -0.332
   3   2p1/2 -1/2   1   5     -36.11084682       -53019.901     0.331
   3   2p3/2  1/2  -2   3     -35.59041294        10088.029     0.333
   3   2p1/2  1/2   1   3     -36.11097610        53032.320    -0.332
   3   2p3/2  3/2  -2   3     -35.59028123        30283.562     0.998
                                                     -0.005    -0.000

   3   3s1/2 -1/2  -1  10      -3.92437747       -25381.690    -1.000
   3   3s1/2  1/2  -1   3      -3.92308590        25381.032     1.000
                                                     -0.658     0.000

   3   3p3/2 -3/2  -2  14      -2.00748981        -3596.895    -1.000
   3   3p3/2 -1/2  -2   4      -2.00705921        -1220.555    -0.315
   3   3p1/2 -1/2   1   5      -2.06803387        -6296.510     0.314
   3   3p3/2  1/2  -2   3      -2.00663463         1178.597     0.351
   3   3p1/2  1/2   1   3      -2.06845938         6338.604    -0.351
   3   3p3/2  3/2  -2   3      -2.00621581         3596.753     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.990
                                      (S)             2.001
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000468

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26097368     -2312200.640    -0.990
   4   1s1/2  1/2  -1   2    -430.26106235      2312198.551     0.990
                                                     -2.089     0.000

   4   2s1/2 -1/2  -1   7     -48.07005953      -209214.378    -0.998
   4   2s1/2  1/2  -1   3     -48.08183536       209149.178     0.998
                                                    -65.200     0.000

   4   2p3/2 -3/2  -2   9     -40.12975597       -35207.906    -0.998
   4   2p3/2 -1/2  -2   4     -40.13280696       -11593.790    -0.345
   4   2p1/2 -1/2   1   5     -40.76982116       -62045.473     0.344
   4   2p3/2  1/2  -2   3     -40.13588675        11880.621     0.320
   4   2p1/2  1/2   1   3     -40.76680902        61769.822    -0.319
   4   2p3/2  3/2  -2   3     -40.13899620        35196.891     0.998
                                                      0.166     0.000

   4   3s1/2 -1/2  -1  11      -4.46928621       -29963.857    -1.000
   4   3s1/2  1/2  -1   3      -4.49724505        29990.124     1.000
                                                     26.267    -0.000

   4   3p3/2 -3/2  -2  13      -2.36279014        -4287.178    -1.000
   4   3p3/2 -1/2  -2   4      -2.36998429        -1191.890    -0.590
   4   3p1/2 -1/2   1   5      -2.45966745        -7814.007     0.589
   4   3p3/2  1/2  -2   4      -2.37858642         2083.080    -0.023
   4   3p1/2  1/2   1   4      -2.45102704         6916.878     0.023
   4   3p3/2  3/2  -2   3      -2.39002595         4293.143     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -40.830
                                      (S)           -41.022
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003210

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39617304      -345276.975    -0.997
   5   1s1/2  1/2  -1   2    -109.39611434       345277.059     0.997
                                                      0.084    -0.000

   5   2s1/2 -1/2  -1  12      -6.73991293       -23356.760    -1.000
   5   2s1/2  1/2  -1   3      -6.73984189        23356.757     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.95237136        -3548.825    -1.000
   5   2p3/2 -1/2  -2   4      -3.95234293        -1185.556    -0.331
   5   2p1/2 -1/2   1   5      -3.98468806        -6010.974     0.331
   5   2p3/2  1/2  -2   3      -3.95231455         1180.351     0.336
   5   2p1/2  1/2   1   3      -3.98471642         6016.167    -0.335
   5   2p3/2  3/2  -2   3      -3.95228622         3548.837     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:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66416115     -1761366.803    -0.992
   6   1s1/2  1/2  -1   2    -355.66414053      1761366.856     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16387857      -154151.478    -0.999
   6   2s1/2  1/2  -1   3     -38.16357295       154153.039     0.999
                                                      1.561    -0.000

   6   2p3/2 -3/2  -2  10     -31.29803852       -25851.477    -0.998
   6   2p3/2 -1/2  -2   3     -31.29795563        -8621.448    -0.332
   6   2p1/2 -1/2   1   5     -31.72096814       -45072.891     0.331
   6   2p3/2  1/2  -2   3     -31.29787278         8612.965     0.333
   6   2p1/2  1/2   1   3     -31.72104954        45081.107    -0.332
   6   2p3/2  3/2  -2   3     -31.29778996        25851.742     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.38789693       -21258.383    -1.000
   6   3s1/2  1/2  -1   3      -3.38699634        21258.251     1.000
                                                     -0.132     0.000

   6   3p3/2 -3/2  -2  14      -1.65440020        -2974.273    -1.000
   6   3p3/2 -1/2  -2   4      -1.65409750        -1007.357    -0.317
   6   3p1/2 -1/2   1   5      -1.70206621        -5184.739     0.316
   6   3p3/2  1/2  -2   3      -1.65379857          976.320     0.350
   6   3p1/2  1/2   1   3      -1.70236539         5215.799    -0.349
   6   3p3/2  3/2  -2   3      -1.65350327         2974.241     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.473
                                      (S)             1.483
  *********************************************************


          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    -392.07804411     -2023748.654    -0.991
   7   1s1/2  1/2  -1   2    -392.07801738      2023748.782     0.991
                                                      0.127    -0.000

   7   2s1/2 -1/2  -1   7     -43.01960028      -180185.817    -0.998
   7   2s1/2  1/2  -1   3     -43.01895021       180189.258     0.998
                                                      3.441    -0.000

   7   2p3/2 -3/2  -2   9     -35.62534034       -30282.627    -0.998
   7   2p3/2 -1/2  -2   3     -35.62516687       -10102.773    -0.332
   7   2p1/2 -1/2   1   5     -36.14541850       -53017.160     0.331
   7   2p3/2  1/2  -2   3     -35.62499352        10085.863     0.334
   7   2p1/2  1/2   1   3     -36.14558847        53033.481    -0.333
   7   2p3/2  3/2  -2   3     -35.62482028        30283.208     0.998
                                                     -0.007    -0.000

   7   3s1/2 -1/2  -1  10      -3.95174810       -25426.042    -1.000
   7   3s1/2  1/2  -1   3      -3.95004247        25425.127     1.000
                                                     -0.916     0.000

   7   3p3/2 -3/2  -2  14      -2.03296863        -3607.406    -1.000
   7   3p3/2 -1/2  -2   4      -2.03239870        -1231.171    -0.309
   7   3p1/2 -1/2   1   5      -2.09345134        -6307.220     0.308
   7   3p3/2  1/2  -2   4      -2.03183923         1175.894     0.357
   7   3p1/2  1/2   1   4      -2.09401213         6362.698    -0.357
   7   3p3/2  3/2  -2   3      -2.03128968         3607.199     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.639
                                      (S)             2.653
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000476

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27888474     -2312200.481    -0.990
   8   1s1/2  1/2  -1   2    -430.27899442      2312198.089     0.990
                                                     -2.392     0.000

   8   2s1/2 -1/2  -1   7     -48.08793524      -209217.677    -0.998
   8   2s1/2  1/2  -1   3     -48.10129612       209143.794     0.998
                                                    -73.883     0.000

   8   2p3/2 -3/2  -2   9     -40.14770106       -35208.332    -0.998
   8   2p3/2 -1/2  -2   4     -40.15115944       -11575.208    -0.347
   8   2p1/2 -1/2   1   5     -40.78859522       -62062.661     0.346
   8   2p3/2  1/2  -2   3     -40.15465485        11900.768     0.318
   8   2p1/2  1/2   1   3     -40.78517646        61749.771    -0.317
   8   2p3/2  3/2  -2   3     -40.15818854        35195.850     0.998
                                                      0.189     0.000

   8   3s1/2 -1/2  -1  11      -4.48318552       -29986.871    -1.000
   8   3s1/2  1/2  -1   3      -4.51486995        30016.521     1.000
                                                     29.650    -0.000

   8   3p3/2 -3/2  -2  13      -2.37565377        -4293.029    -1.000
   8   3p3/2 -1/2  -2   4      -2.38357374        -1184.256    -0.615
   8   3p1/2 -1/2   1   5      -2.47557678        -7834.662     0.615
   8   3p3/2  1/2  -2   4      -2.39318698         2202.077    -0.073
   8   3p1/2  1/2   1   4      -2.46592053         6810.144     0.073
   8   3p3/2  3/2  -2   3      -2.40653109         4299.746     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -46.418
                                      (S)           -46.626
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002910


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0320723435
                  INT       -0.0320723435     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008404099
                  INT       -0.0008404099     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000127435
                  INT        0.0000127435     RAT   1.0000000000
 IT   2  charge   DNS       -0.0251686376
                  INT       -0.0251686376     RAT   1.0000000000
 IT   2  spin     DNS        0.0011288696
                  INT        0.0011288696     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004342952
                  INT       -0.0004342952     RAT   1.0000000000
 IT   3  charge   DNS        0.0033068995
                  INT        0.0033068995     RAT   1.0000000000
 IT   3  spin     DNS       -0.0024478790
                  INT       -0.0024478790     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001827743
                  INT       -0.0001827743     RAT   1.0000000000
 IT   4  charge   DNS        0.0170950096
                  INT        0.0170950096     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033686904
                  INT       -0.0033686904     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001233600
                  INT        0.0001233600     RAT   1.0000000000
 IT   5  charge   DNS       -0.0328604371
                  INT       -0.0328604371     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005134420
                  INT       -0.0005134420     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000154684
                  INT       -0.0000154684     RAT   1.0000000000
 IT   6  charge   DNS       -0.0510548400
                  INT       -0.0510548400     RAT   1.0000000000
 IT   6  spin     DNS       -0.0031251459
                  INT       -0.0031251459     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000973226
                  INT       -0.0000973226     RAT   1.0000000000
 IT   7  charge   DNS       -0.0458711588
                  INT       -0.0458711588     RAT   1.0000000000
 IT   7  spin     DNS       -0.0057822973
                  INT       -0.0057822973     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000500341
                  INT       -0.0000500341     RAT   1.0000000000
 IT   8  charge   DNS       -0.0313445541
                  INT       -0.0313445541     RAT   1.0000000000
 IT   8  spin     DNS        0.0024394400
                  INT        0.0024394400     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006547255
                  INT       -0.0006547255     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.8909078144
 <SCF>:     TOTDOSEF    30.2379596860  TOTDOSEFX   30.2379596860

 <CHRDNS>:  TOTNOS       8.8909078144  DQ          -0.1090921856
 <CHRDNS>:  TOTDOS      30.2379596860  TOTDOSX     30.2379596860


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.10909219 els.
 E_F CORRECTION      0.00360779
 NEW FERMI ENERGY    0.70327270


  33 E= 0.7033 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1184   1.0412   -0.0001  -0.0018   0.00000  0.00000    -4.88 s      0.10
  p    1.5892   1.5145   -0.0656  -0.0075   0.00133 -0.00000     0.03 ns     0.00
  d    1.3985   0.3174    0.0029   0.0014  -0.00402 -0.00005    -0.02 cor    0.10
  f    0.3701   0.0598   -0.0053   0.0006  -0.00083  0.00003   -0.01
 sum   3.4762   2.9329   -0.0682  -0.0073  -0.00352 -0.00003    -4.86 v+c   -4.76
 E_band         1.28861925 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1559   0.5660   -0.0043  -0.0020   0.00000  0.00000    -9.77 s      0.68
  p    2.7561   0.6660   -0.2379  -0.0007   0.00096 -0.00008    -0.10 ns    -0.01
  d   17.9383   2.5708   -0.7364  -0.0146   0.02553 -0.00157    -0.27 cor    0.68
  f    0.3786   0.0672   -0.0058   0.0005  -0.00058  0.00003   -0.01
 sum  21.2289   3.8701   -0.9843  -0.0168   0.02592 -0.00162   -10.15 v+c   -9.47
 E_band         2.21974687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1501   0.6103   -0.0036  -0.0022   0.00000  0.00000   -10.76 s      2.00
  p    2.5457   0.7351   -0.2149  -0.0022   0.00144 -0.00007    -0.05 ns    -0.01
  d   18.2178   3.5686   -0.7492  -0.0417   0.06186 -0.00031     0.05 cor    1.99
  f    0.3658   0.0640   -0.0055   0.0005  -0.00061  0.00003   -0.01
 sum  21.2794   4.9780   -0.9732  -0.0456   0.06268 -0.00035   -10.77 v+c   -8.78
 E_band         2.88016880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.6452   -0.0043   0.0023   0.00000 -0.00000    15.85 s    -41.02
  p    2.4624   0.7804   -0.2205   0.0045   0.00183 -0.00012    -0.18 ns     0.19
  d   16.3715   4.5812   -2.0428   0.2469   0.15092 -0.00252    -1.95 cor  -40.83
  f    0.3534   0.0611   -0.0042   0.0007  -0.00057  0.00003   -0.01
 sum  19.3361   6.0679   -2.2718   0.2544   0.15218 -0.00260    13.71 v+c  -27.12
 E_band         3.51776500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2397   1.0306    0.0062  -0.0020  -0.00000  0.00000    -5.58 s      0.08
  p    1.4940   1.5258   -0.0501  -0.0069   0.00072 -0.00000     0.03 ns     0.00
  d    1.9102   0.3710   -0.0931   0.0023  -0.00712 -0.00019    -0.02 cor    0.08
  f    0.3362   0.0628   -0.0203   0.0007  -0.00157  0.00000   -0.01
 sum   3.9802   2.9902   -0.1571  -0.0060  -0.00797 -0.00019    -5.59 v+c   -5.51
 E_band         1.26754338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2130   0.5536   -0.0015  -0.0017   0.00000  0.00000    -8.25 s      1.48
  p    2.0695   0.7356   -0.1592  -0.0015   0.00107 -0.00003    -0.02 ns    -0.01
  d   11.7176   2.6005   -0.4483  -0.0298   0.01313 -0.00070    -0.07 cor    1.47
  f    0.3687   0.0691   -0.0219   0.0007  -0.00166 -0.00000   -0.01
 sum  14.3688   3.9588   -0.6309  -0.0324   0.01254 -0.00073    -8.34 v+c   -6.87
 E_band         2.18221728 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2157   0.5942   -0.0009  -0.0019   0.00000  0.00000    -9.43 s      2.65
  p    1.9703   0.7938   -0.1439  -0.0024   0.00105 -0.00002     0.00 ns    -0.01
  d   16.7006   3.6008   -0.2848  -0.0556   0.00726 -0.00021     0.11 cor    2.64
  f    0.3539   0.0660   -0.0211   0.0007  -0.00160 -0.00000   -0.01
 sum  19.2404   5.0548   -0.4506  -0.0593   0.00671 -0.00023    -9.33 v+c   -6.69
 E_band         2.83064453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7033 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2215   0.6232   -0.0011   0.0032  -0.00000 -0.00000    19.55 s    -46.63
  p    1.9529   0.8268   -0.1501   0.0052   0.00125 -0.00008    -0.14 ns     0.21
  d   21.5821   4.6082    0.5727   0.3781   0.12905 -0.00631    -4.04 cor  -46.42
  f    0.3400   0.0632   -0.0194   0.0009  -0.00153  0.00000   -0.02
 sum  24.0965   6.1213    0.4020   0.3875   0.12877 -0.00639    15.35 v+c  -31.06
 E_band         3.47511100 [Ry]
 -------------------------------------------------------------------------------
 TOT  30.2380   9.0000             0.1122           -0.00276
 E_band         4.91176258 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.932873121273614     
 <SCF>:   QEL    21.870084719299179     
 <SCF>:   QEL    22.978036249725985     
 <SCF>:   QEL    24.067924991146931     
 <SCF>:   QEL    12.990181886227580     
 <SCF>:   QEL    21.958797554194042     
 <SCF>:   QEL    23.054753268683417     
 <SCF>:   QEL    24.121273287130201     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93287  -0.06713  -0.00000    1  -0.02561   0.01794
       2   721  22  21.87008  -0.12992  -0.00000    1  -0.02561   0.01794
       3   721  23  22.97804  -0.02196  -0.00000    1  -0.02561   0.01794
       4   721  24  24.06792   0.06792   0.00000    1  -0.02561   0.01794
       5   721  13  12.99018  -0.00982  -0.00000    2   0.02561  -0.01794
       6   721  22  21.95880  -0.04120  -0.00000    2   0.02561  -0.01794
       7   721  23  23.05475   0.05475   0.00000    2   0.02561  -0.01794
       8   721  24  24.12127   0.12127   0.00000    2   0.02561  -0.01794

     total energy       -3090.30239326

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752029
 *******************************************************************************

     rms-error for type  1:  V =  2.8649D-01     B =  1.5815D-03
     rms-error for type  2:  V =  1.2524D-01     B =  1.8328D-03
     rms-error for type  3:  V =  1.0339D-01     B =  4.6248D-03
     rms-error for type  4:  V =  2.5467D-01     B =  3.0583D-02
     rms-error for type  5:  V =  5.5738D-01     B =  1.2894D-03
     rms-error for type  6:  V =  5.3265D-02     B =  4.0154D-03
     rms-error for type  7:  V =  1.1589D-01     B =  6.0788D-03
     rms-error for type  8:  V =  3.3897D-02     B =  2.0283D-02
     iter.  10     average:  V =  5.5738D-01     B =  3.0583D-02

     execution time for last iteration        12.594 sec


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


 *******************************************************************************
  10 ERR 0.557E+00 0.306E-01 EF  0.70327  0.00361 D  30.238 M   0.1122  -0.0028
     ETOT      -3090.30239326    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.371391     2     2    core     -
          Al     1  13   2  s  1/2      -6.724565     2     4    core     -
          Al     1  13   2  p  1/2      -3.968895
          Al     1  13   2  p  3/2      -3.936560     6    10    core     -

          Ti     2  22   1  s  1/2    -355.636614     2     2    core     -
          Ti     2  22   2  s  1/2     -38.134659     2     4    core     -
          Ti     2  22   2  p  1/2     -31.692090
          Ti     2  22   2  p  3/2     -31.268988     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364989     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681513
          Ti     2  22   3  p  3/2      -1.633429     6    18    core     -

          V      3  23   1  s  1/2    -392.055390     2     2    core     -
          V      3  23   2  s  1/2     -42.996066     2     4    core     -
          V      3  23   2  p  1/2     -36.122377
          V      3  23   2  p  3/2     -35.601948     6    10    core     -
          V      3  23   3  s  1/2      -3.930577     2    12    core     -
          V      3  23   3  p  1/2      -2.074533
          V      3  23   3  p  3/2      -2.013069     6    18    core     -

          Cr     4  24   1  s  1/2    -430.260851     2     2    core     -
          Cr     4  24   2  s  1/2     -48.081008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.772724
          Cr     4  24   2  p  3/2     -40.138860     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488635     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458167
          Cr     4  24   3  p  3/2      -2.381297     6    18    core     -

          Al     5  13   1  s  1/2    -109.410595     2     2    core     -
          Al     5  13   2  s  1/2      -6.754638     2     4    core     -
          Al     5  13   2  p  1/2      -3.999337
          Al     5  13   2  p  3/2      -3.966959     6    10    core     -

          Ti     6  22   1  s  1/2    -355.670682     2     2    core     -
          Ti     6  22   2  s  1/2     -38.171756     2     4    core     -
          Ti     6  22   2  p  1/2     -31.728890
          Ti     6  22   2  p  3/2     -31.305803     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393141     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707525
          Ti     6  22   3  p  3/2      -1.659223     6    18    core     -

          V      7  23   1  s  1/2    -392.082949     2     2    core     -
          V      7  23   2  s  1/2     -43.026043     2     4    core     -
          V      7  23   2  p  1/2     -36.152077
          V      7  23   2  p  3/2     -35.631665     6    10    core     -
          V      7  23   3  s  1/2      -3.955524     2    12    core     -
          V      7  23   3  p  1/2      -2.098014
          V      7  23   3  p  3/2      -2.036378     6    18    core     -

          Cr     8  24   1  s  1/2    -430.274838     2     2    core     -
          Cr     8  24   2  s  1/2     -48.096002     2     4    core     -
          Cr     8  24   2  p  1/2     -40.787544
          Cr     8  24   2  p  3/2     -40.153693     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502966     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471719
          Cr     8  24   3  p  3/2      -2.394753     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37142475      -345272.444    -0.997
   1   1s1/2  1/2  -1   2    -109.37135650       345272.565     0.997
                                                      0.121    -0.000

   1   2s1/2 -1/2  -1  12      -6.72460640       -23340.409    -1.000
   1   2s1/2  1/2  -1   3      -6.72452310        23340.403     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.93661082        -3544.884    -1.000
   1   2p3/2 -1/2  -2   4      -3.93657719        -1184.721    -0.330
   1   2p1/2 -1/2   1   5      -3.96887815        -6003.874     0.330
   1   2p3/2  1/2  -2   3      -3.93654363         1178.567     0.336
   1   2p1/2  1/2   1   3      -3.96891169         6010.016    -0.336
   1   2p3/2  3/2  -2   3      -3.93651015         3544.898     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63662653     -1761368.705    -0.992
   2   1s1/2  1/2  -1   2    -355.63660219      1761368.735     0.992
                                                      0.029    -0.000

   2   2s1/2 -1/2  -1   8     -38.13475112      -154152.349    -0.999
   2   2s1/2  1/2  -1   3     -38.13456605       154153.234     0.999
                                                      0.885    -0.000

   2   2p3/2 -3/2  -2  10     -31.26906506       -25851.878    -0.998
   2   2p3/2 -1/2  -2   3     -31.26901371        -8619.948    -0.332
   2   2p1/2 -1/2   1   5     -31.69206443       -45075.068     0.332
   2   2p3/2  1/2  -2   3     -31.26896237         8614.690     0.333
   2   2p1/2  1/2   1   3     -31.69211495        45080.175    -0.332
   2   2p3/2  3/2  -2   3     -31.26891104        25852.028     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36525486       -21221.145    -1.000
   2   3s1/2  1/2  -1   3      -3.36472394        21221.013     1.000
                                                     -0.132     0.000

   2   3p3/2 -3/2  -2  14      -1.63369367        -2965.691    -1.000
   2   3p3/2 -1/2  -2   4      -1.63351614         -997.861    -0.323
   2   3p1/2 -1/2   1   5      -1.68142656        -5176.757     0.323
   2   3p3/2  1/2  -2   3      -1.63333990          979.551     0.343
   2   3p1/2  1/2   1   3      -1.68160297         5195.084    -0.343
   2   3p3/2  3/2  -2   3      -1.63316495         2965.668     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.776
                                      (S)             0.783
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000491

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05540571     -2023748.943    -0.991
   3   1s1/2  1/2  -1   2    -392.05537402      2023749.061     0.991
                                                      0.117    -0.000

   3   2s1/2 -1/2  -1   7     -42.99634539      -180187.256    -0.998
   3   2s1/2  1/2  -1   3     -42.99578598       180190.176     0.998
                                                      2.920    -0.000

   3   2p3/2 -3/2  -2   9     -35.60217358       -30282.941    -0.998
   3   2p3/2 -1/2  -2   3     -35.60202337       -10101.728    -0.332
   3   2p1/2 -1/2   1   5     -36.12230309       -53018.722     0.331
   3   2p3/2  1/2  -2   3     -35.60187324        10087.082     0.333
   3   2p1/2  1/2   1   3     -36.12245036        53032.868    -0.333
   3   2p3/2  3/2  -2   3     -35.60172320        30283.434     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.93131299       -25401.188    -1.000
   3   3s1/2  1/2  -1   3      -3.92984119        25400.431     1.000
                                                     -0.757     0.000

   3   3p3/2 -3/2  -2  14      -2.01379504        -3601.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01330355        -1225.110    -0.312
   3   3p1/2 -1/2   1   5      -2.07429800        -6300.833     0.312
   3   3p3/2  1/2  -2   3      -2.01281987         1177.309     0.354
   3   3p1/2  1/2   1   3      -2.07478275         6348.792    -0.354
   3   3p3/2  3/2  -2   3      -2.01234364         3601.078     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.267
                                      (S)             2.280
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000524

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26081558     -2312192.639    -0.990
   4   1s1/2  1/2  -1   2    -430.26088702      2312190.681     0.990
                                                     -1.958     0.000

   4   2s1/2 -1/2  -1   7     -48.07538254      -209203.897    -0.998
   4   2s1/2  1/2  -1   3     -48.08663524       209141.468     0.998
                                                    -62.429     0.000

   4   2p3/2 -3/2  -2   9     -40.13444831       -35205.413    -0.998
   4   2p3/2 -1/2  -2   4     -40.13736319       -11599.225    -0.345
   4   2p1/2 -1/2   1   5     -40.77418882       -62035.558     0.344
   4   2p3/2  1/2  -2   3     -40.14030435        11873.141     0.320
   4   2p1/2  1/2   1   3     -40.77131244        61772.346    -0.319
   4   2p3/2  3/2  -2   3     -40.14327254        35194.868     0.998
                                                      0.159     0.000

   4   3s1/2 -1/2  -1  11      -4.47528703       -29976.475    -1.000
   4   3s1/2  1/2  -1   3      -4.50198268        30001.875     1.000
                                                     25.400    -0.000

   4   3p3/2 -3/2  -2  13      -2.36829912        -4290.248    -1.000
   4   3p3/2 -1/2  -2   4      -2.37523775        -1196.903    -0.580
   4   3p1/2 -1/2   1   5      -2.46424626        -7814.919     0.580
   4   3p3/2  1/2  -2   4      -2.38348732         2045.245    -0.006
   4   3p1/2  1/2   1   4      -2.45595975         6960.836     0.006
   4   3p3/2  3/2  -2   3      -2.39429689         4296.011     1.000
                                                      0.023    -0.000

  ---------------------------------------------------------
                                                    -38.805
                                      (S)           -38.987
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003032

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41062753      -345277.510    -0.997
   5   1s1/2  1/2  -1   2    -109.41056253       345277.603     0.997
                                                      0.094    -0.000

   5   2s1/2 -1/2  -1  12      -6.75467697       -23358.942    -1.000
   5   2s1/2  1/2  -1   3      -6.75459836        23358.939     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.96700622        -3549.289    -1.000
   5   2p3/2 -1/2  -2   4      -3.96697473        -1185.992    -0.331
   5   2p1/2 -1/2   1   5      -3.99932103        -6011.463     0.330
   5   2p3/2  1/2  -2   3      -3.96694331         1180.229     0.336
   5   2p1/2  1/2   1   3      -3.99935243         6017.213    -0.336
   5   2p3/2  3/2  -2   3      -3.96691195         3549.302     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.67069340     -1761364.894    -0.992
   6   1s1/2  1/2  -1   2    -355.67067093      1761364.953     0.992
                                                      0.059    -0.000

   6   2s1/2 -1/2  -1   8     -38.17192977      -154150.538    -0.999
   6   2s1/2  1/2  -1   3     -38.17158312       154152.314     0.999
                                                      1.775    -0.000

   6   2p3/2 -3/2  -2  10     -31.30594388       -25851.067    -0.998
   6   2p3/2 -1/2  -2   3     -31.30584997        -8621.883    -0.332
   6   2p1/2 -1/2   1   5     -31.72884376       -45071.645     0.331
   6   2p3/2  1/2  -2   3     -31.30575610         8612.272     0.333
   6   2p1/2  1/2   1   3     -31.72893597        45080.952    -0.333
   6   2p3/2  3/2  -2   3     -31.30566227        25851.368     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39365122       -21269.023    -1.000
   6   3s1/2  1/2  -1   3      -3.39263086        21268.868     1.000
                                                     -0.155     0.000

   6   3p3/2 -3/2  -2  15      -1.65973135        -2976.711    -1.000
   6   3p3/2 -1/2  -2   4      -1.65938793        -1010.345    -0.314
   6   3p1/2 -1/2   1   5      -1.70735989        -5186.722     0.314
   6   3p3/2  1/2  -2   3      -1.65904935          975.191     0.352
   6   3p1/2  1/2   1   3      -1.70769876         5221.905    -0.352
   6   3p3/2  3/2  -2   3      -1.65871543         2976.674     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.667
                                      (S)             1.679
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000751

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.08296401     -2023746.182    -0.991
   7   1s1/2  1/2  -1   2    -392.08293467      2023746.325     0.991
                                                      0.143    -0.000

   7   2s1/2 -1/2  -1   7     -43.02641436      -180184.073    -0.998
   7   2s1/2  1/2  -1   3     -43.02567108       180188.013     0.998
                                                      3.940    -0.000

   7   2p3/2 -3/2  -2   9     -35.63196251       -30282.018    -0.998
   7   2p3/2 -1/2  -2   3     -35.63176429       -10103.793    -0.332
   7   2p1/2 -1/2   1   5     -36.15197988       -53014.985     0.331
   7   2p3/2  1/2  -2   3     -35.63156622        10084.473     0.334
   7   2p1/2  1/2   1   3     -36.15217407        53033.631    -0.333
   7   2p3/2  3/2  -2   3     -35.63136830        30282.684     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95649742       -25437.105    -1.000
   7   3s1/2  1/2  -1   3      -3.95455058        25436.043     1.000
                                                     -1.062     0.000

   7   3p3/2 -3/2  -2  14      -2.03733585        -3609.920    -1.000
   7   3p3/2 -1/2  -2   4      -2.03668385        -1236.235    -0.305
   7   3p1/2 -1/2   1   5      -2.09770693        -6307.249     0.305
   7   3p3/2  1/2  -2   4      -2.03604553         1173.155     0.360
   7   3p1/2  1/2   1   4      -2.09834680         6370.562    -0.360
   7   3p3/2  3/2  -2   3      -2.03542004         3609.680     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.006
                                      (S)             3.021
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000536

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.27478996     -2312192.585    -0.990
   8   1s1/2  1/2  -1   2    -430.27488534      2312190.275     0.990
                                                     -2.310     0.000

   8   2s1/2 -1/2  -1   7     -48.08945071      -209206.031    -0.998
   8   2s1/2  1/2  -1   3     -48.10255420       209133.460     0.998
                                                    -72.571     0.000

   8   2p3/2 -3/2  -2   9     -40.14855330       -35205.651    -0.998
   8   2p3/2 -1/2  -2   4     -40.15194412       -11577.412    -0.347
   8   2p1/2 -1/2   1   5     -40.78925660       -62055.218     0.346
   8   2p3/2  1/2  -2   3     -40.15537054        11896.543     0.318
   8   2p1/2  1/2   1   3     -40.78590548        61748.532    -0.317
   8   2p3/2  3/2  -2   3     -40.15883373        35193.391     0.998
                                                      0.185     0.000

   8   3s1/2 -1/2  -1  11      -4.48744625       -29991.245    -1.000
   8   3s1/2  1/2  -1   3      -4.51848541        30020.646     1.000
                                                     29.402    -0.000

   8   3p3/2 -3/2  -2  14      -2.37963403        -4294.312    -1.000
   8   3p3/2 -1/2  -2   4      -2.38743119        -1186.007    -0.610
   8   3p1/2 -1/2   1   5      -2.47906385        -7835.370     0.610
   8   3p3/2  1/2  -2   4      -2.39687121         2181.483    -0.064
   8   3p1/2  1/2   1   4      -2.46958124         6833.255     0.064
   8   3p3/2  3/2  -2   3      -2.40987378         4300.968     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -45.277
                                      (S)           -45.479
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002822


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0336972102
                  INT       -0.0336972102     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009424545
                  INT       -0.0009424545     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000132947
                  INT        0.0000132947     RAT   1.0000000000
 IT   2  charge   DNS       -0.0160205279
                  INT       -0.0160205279     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008225166
                  INT       -0.0008225166     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003637010
                  INT       -0.0003637010     RAT   1.0000000000
 IT   3  charge   DNS        0.0049113370
                  INT        0.0049113370     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043782254
                  INT       -0.0043782254     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000494998
                  INT       -0.0000494998     RAT   1.0000000000
 IT   4  charge   DNS        0.0126112474
                  INT        0.0126112474     RAT   1.0000000000
 IT   4  spin     DNS       -0.0061015491
                  INT       -0.0061015491     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002190316
                  INT        0.0002190316     RAT   1.0000000000
 IT   5  charge   DNS       -0.0337010580
                  INT       -0.0337010580     RAT   1.0000000000
 IT   5  spin     DNS       -0.0007316612
                  INT       -0.0007316612     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000263104
                  INT       -0.0000263104     RAT   1.0000000000
 IT   6  charge   DNS       -0.0538791335
                  INT       -0.0538791335     RAT   1.0000000000
 IT   6  spin     DNS       -0.0040447561
                  INT       -0.0040447561     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000903688
                  INT       -0.0000903688     RAT   1.0000000000
 IT   7  charge   DNS       -0.0510874381
                  INT       -0.0510874381     RAT   1.0000000000
 IT   7  spin     DNS       -0.0063811499
                  INT       -0.0063811499     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000875413
                  INT       -0.0000875413     RAT   1.0000000000
 IT   8  charge   DNS       -0.0373936446
                  INT       -0.0373936446     RAT   1.0000000000
 IT   8  spin     DNS        0.0024271319
                  INT        0.0024271319     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0008452765
                  INT       -0.0008452765     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0782861904
 <SCF>:     TOTDOSEF    28.2657969566  TOTDOSEFX   28.2657969566

 <CHRDNS>:  TOTNOS       9.0782861904  DQ           0.0782861904
 <CHRDNS>:  TOTDOS      28.2657969566  TOTDOSX     28.2657969566


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.07828619 els.
 E_F CORRECTION     -0.00276964
 NEW FERMI ENERGY    0.70050306


  33 E= 0.7005 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1103   1.0438    0.0014  -0.0017  -0.00000  0.00000    -4.70 s      0.12
  p    1.4028   1.5163   -0.0356  -0.0073   0.00123 -0.00000     0.03 ns     0.00
  d    1.4194   0.3165    0.0324   0.0013  -0.00429 -0.00005    -0.01 cor    0.12
  f    0.3649   0.0595    0.0015   0.0005  -0.00095  0.00003   -0.01
 sum   3.2975   2.9360   -0.0002  -0.0072  -0.00401 -0.00003    -4.69 v+c   -4.57
 E_band         1.28162454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1388   0.5651   -0.0024  -0.0019   0.00000  0.00000    -9.48 s      0.78
  p    2.3404   0.6619   -0.2114  -0.0009   0.00145 -0.00008    -0.09 ns    -0.01
  d   16.5854   2.6011   -1.0029  -0.0162   0.06952 -0.00146    -0.25 cor    0.78
  f    0.3691   0.0668    0.0009   0.0005  -0.00071  0.00003   -0.01
 sum  19.4338   3.8949   -1.2158  -0.0186   0.07027 -0.00151    -9.83 v+c   -9.05
 E_band         2.22662599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1348   0.6083   -0.0018  -0.0021   0.00000  0.00000   -10.58 s      2.28
  p    2.1589   0.7285   -0.1801  -0.0023   0.00166 -0.00007    -0.05 ns    -0.01
  d   15.9075   3.5906   -0.7067  -0.0438   0.07209 -0.00019     0.10 cor    2.27
  f    0.3570   0.0635    0.0009   0.0005  -0.00073  0.00003   -0.01
 sum  18.5582   4.9908   -0.8877  -0.0477   0.07302 -0.00022   -10.54 v+c   -8.28
 E_band         2.87789161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1343   0.6422   -0.0024   0.0021   0.00000 -0.00000    14.82 s    -38.99
  p    2.0925   0.7717   -0.1801   0.0041   0.00195 -0.00012    -0.17 ns     0.18
  d   14.4494   4.5894   -1.5094   0.2362   0.12981 -0.00236    -1.85 cor  -38.80
  f    0.3448   0.0606    0.0020   0.0006  -0.00068  0.00003   -0.01
 sum  17.0210   6.0640   -1.6898   0.2430   0.13107 -0.00244    12.79 v+c  -26.02
 E_band         3.50423257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2431   1.0368    0.0120  -0.0019  -0.00000  0.00000    -5.33 s      0.09
  p    1.3355   1.5368   -0.0250  -0.0068   0.00043  0.00000     0.03 ns     0.00
  d    1.8108   0.3728   -0.0988   0.0020  -0.00619 -0.00019    -0.02 cor    0.09
  f    0.3082   0.0628   -0.0164   0.0006  -0.00156 -0.00000   -0.01
 sum   3.6977   3.0092   -0.1282  -0.0060  -0.00732 -0.00019    -5.33 v+c   -5.24
 E_band         1.26398040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2034   0.5525    0.0029  -0.0017  -0.00000  0.00000    -8.05 s      1.68
  p    1.7708   0.7317   -0.1290  -0.0016   0.00064 -0.00003    -0.02 ns    -0.01
  d   11.2479   2.6096   -0.2613  -0.0304   0.01027 -0.00065    -0.06 cor    1.67
  f    0.3373   0.0688   -0.0173   0.0007  -0.00163 -0.00000   -0.01
 sum  13.5594   3.9627   -0.4047  -0.0330   0.00927 -0.00068    -8.13 v+c   -6.46
 E_band         2.17531347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2073   0.5922    0.0037  -0.0019  -0.00000  0.00000    -9.30 s      3.02
  p    1.6927   0.7881   -0.1133  -0.0025   0.00061 -0.00002     0.00 ns    -0.02
  d   16.3851   3.5982    0.0441  -0.0568   0.00044 -0.00016     0.13 cor    3.01
  f    0.3233   0.0657   -0.0168   0.0006  -0.00158 -0.00000   -0.01
 sum  18.6084   5.0442   -0.0823  -0.0606  -0.00052 -0.00018    -9.17 v+c   -6.17
 E_band         2.81355939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2137   0.6206    0.0038   0.0031  -0.00000 -0.00000    19.08 s    -45.48
  p    1.6824   0.8198   -0.1169   0.0050   0.00078 -0.00008    -0.14 ns     0.20
  d   21.7795   4.5993    1.2829   0.3734   0.14250 -0.00638    -4.06 cor  -45.28
  f    0.3104   0.0628   -0.0155   0.0008  -0.00152  0.00000   -0.02
 sum  23.9859   6.1025    1.1543   0.3823   0.14176 -0.00646    14.88 v+c  -30.40
 E_band         3.45148982 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.2658   9.0000             0.1067           -0.00266
 E_band         4.89142355 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.936020763214875     
 <SCF>:   QEL    21.894885699203638     
 <SCF>:   QEL    22.990832185756943     
 <SCF>:   QEL    24.063988094733340     
 <SCF>:   QEL    13.009226936339928     
 <SCF>:   QEL    21.962671818762015     
 <SCF>:   QEL    23.044201225559220     
 <SCF>:   QEL    24.102481541021760     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93602  -0.06398  -0.00000    1  -0.02084   0.01460
       2   721  22  21.89489  -0.10511  -0.00000    1  -0.02084   0.01460
       3   721  23  22.99083  -0.00917  -0.00000    1  -0.02084   0.01460
       4   721  24  24.06399   0.06399  -0.00000    1  -0.02084   0.01460
       5   721  13  13.00923   0.00923  -0.00000    2   0.02084  -0.01460
       6   721  22  21.96267  -0.03733  -0.00000    2   0.02084  -0.01460
       7   721  23  23.04420   0.04420  -0.00000    2   0.02084  -0.01460
       8   721  24  24.10248   0.10248   0.00000    2   0.02084  -0.01460

     total energy       -3090.30264610

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751083
 *******************************************************************************

     rms-error for type  1:  V =  2.5778D-01     B =  1.2388D-03
     rms-error for type  2:  V =  1.4216D-01     B =  2.0321D-03
     rms-error for type  3:  V =  1.7541D-01     B =  4.3439D-03
     rms-error for type  4:  V =  1.3454D-01     B =  2.8349D-02
     rms-error for type  5:  V =  1.9346D-01     B =  1.0669D-03
     rms-error for type  6:  V =  1.6323D-01     B =  3.6052D-03
     rms-error for type  7:  V =  4.4595D-02     B =  5.4689D-03
     rms-error for type  8:  V =  2.1727D-01     B =  1.8304D-02
     iter.  11     average:  V =  2.5778D-01     B =  2.8349D-02

     execution time for last iteration        13.326 sec


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


 *******************************************************************************
  11 ERR 0.258E+00 0.283E-01 EF  0.70050 -0.00277 D  28.266 M   0.1067  -0.0027
     ETOT      -3090.30264610    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.374043     2     2    core     -
          Al     1  13   2  s  1/2      -6.727697     2     4    core     -
          Al     1  13   2  p  1/2      -3.971960
          Al     1  13   2  p  3/2      -3.939625     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634890     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133939     2     4    core     -
          Ti     2  22   2  p  1/2     -31.691247
          Ti     2  22   2  p  3/2     -31.268153     6    10    core     -
          Ti     2  22   3  s  1/2      -3.364790     2    12    core     -
          Ti     2  22   3  p  1/2      -1.681287
          Ti     2  22   3  p  3/2      -1.633201     6    18    core     -

          V      3  23   1  s  1/2    -392.052470     2     2    core     -
          V      3  23   2  s  1/2     -42.994430     2     4    core     -
          V      3  23   2  p  1/2     -36.120572
          V      3  23   2  p  3/2     -35.600156     6    10    core     -
          V      3  23   3  s  1/2      -3.930073     2    12    core     -
          V      3  23   3  p  1/2      -2.074033
          V      3  23   3  p  3/2      -2.012574     6    18    core     -

          Cr     4  24   1  s  1/2    -430.254806     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077283     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768677
          Cr     4  24   2  p  3/2     -40.134839     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487853     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457426
          Cr     4  24   3  p  3/2      -2.380574     6    18    core     -

          Al     5  13   1  s  1/2    -109.411760     2     2    core     -
          Al     5  13   2  s  1/2      -6.756798     2     4    core     -
          Al     5  13   2  p  1/2      -4.001399
          Al     5  13   2  p  3/2      -3.969024     6    10    core     -

          Ti     6  22   1  s  1/2    -355.666156     2     2    core     -
          Ti     6  22   2  s  1/2     -38.168343     2     4    core     -
          Ti     6  22   2  p  1/2     -31.725328
          Ti     6  22   2  p  3/2     -31.302251     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391263     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705736
          Ti     6  22   3  p  3/2      -1.657448     6    18    core     -

          V      7  23   1  s  1/2    -392.077730     2     2    core     -
          V      7  23   2  s  1/2     -43.022112     2     4    core     -
          V      7  23   2  p  1/2     -36.147963
          V      7  23   2  p  3/2     -35.627565     6    10    core     -
          V      7  23   3  s  1/2      -3.953652     2    12    core     -
          V      7  23   3  p  1/2      -2.096245
          V      7  23   3  p  3/2      -2.034628     6    18    core     -

          Cr     8  24   1  s  1/2    -430.267424     2     2    core     -
          Cr     8  24   2  s  1/2     -48.090849     2     4    core     -
          Cr     8  24   2  p  1/2     -40.782067
          Cr     8  24   2  p  3/2     -40.148241     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501453     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470320
          Cr     8  24   3  p  3/2      -2.393383     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37407779      -345272.418    -0.997
   1   1s1/2  1/2  -1   2    -109.37400802       345272.541     0.997
                                                      0.124    -0.000

   1   2s1/2 -1/2  -1  12      -6.72773965       -23340.612    -1.000
   1   2s1/2  1/2  -1   3      -6.72765453        23340.607     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.93967669        -3544.915    -1.000
   1   2p3/2 -1/2  -2   4      -3.93964231        -1184.801    -0.330
   1   2p1/2 -1/2   1   5      -3.97194269        -6003.853     0.330
   1   2p3/2  1/2  -2   3      -3.93960801         1178.509     0.336
   1   2p1/2  1/2   1   3      -3.97197697         6010.131    -0.336
   1   2p3/2  3/2  -2   3      -3.93957378         3544.929     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.118
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63490200     -1761367.563    -0.992
   2   1s1/2  1/2  -1   2    -355.63487784      1761367.591     0.992
                                                      0.027    -0.000

   2   2s1/2 -1/2  -1   8     -38.13403655      -154150.505    -0.999
   2   2s1/2  1/2  -1   3     -38.13384242       154151.441     0.999
                                                      0.935    -0.000

   2   2p3/2 -3/2  -2  10     -31.26823362       -25851.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.26817993        -8619.923    -0.332
   2   2p1/2 -1/2   1   5     -31.69122032       -45074.197     0.332
   2   2p3/2  1/2  -2   3     -31.26812624         8614.425     0.333
   2   2p1/2  1/2   1   3     -31.69127314        45079.535    -0.332
   2   2p3/2  3/2  -2   3     -31.26807257        25851.597     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36506914       -21221.278    -1.000
   2   3s1/2  1/2  -1   3      -3.36451152        21221.143     1.000
                                                     -0.135     0.000

   2   3p3/2 -3/2  -2  14      -1.63347906        -2965.759    -1.000
   2   3p3/2 -1/2  -2   4      -1.63329256         -998.357    -0.323
   2   3p1/2 -1/2   1   5      -1.68119543        -5176.390     0.323
   2   3p3/2  1/2  -2   3      -1.63310750          979.130     0.343
   2   3p1/2  1/2   1   3      -1.68138068         5195.636    -0.343
   2   3p3/2  3/2  -2   3      -1.63292385         2965.735     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.821
                                      (S)             0.828
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000512

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05248551     -2023747.466    -0.991
   3   1s1/2  1/2  -1   2    -392.05245364      2023747.586     0.991
                                                      0.120    -0.000

   3   2s1/2 -1/2  -1   7     -42.99472490      -180184.430    -0.998
   3   2s1/2  1/2  -1   3     -42.99413524       180187.515     0.998
                                                      3.085    -0.000

   3   2p3/2 -3/2  -2   9     -35.60039277       -30282.304    -0.998
   3   2p3/2 -1/2  -2   3     -35.60023461       -10101.908    -0.332
   3   2p1/2 -1/2   1   5     -36.12049457       -53017.266     0.331
   3   2p3/2  1/2  -2   3     -35.60007656        10086.489     0.334
   3   2p1/2  1/2   1   3     -36.12064961        53032.158    -0.333
   3   2p3/2  3/2  -2   3     -35.59991859        30282.825     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93084795       -25399.827    -1.000
   3   3s1/2  1/2  -1   3      -3.92929832        25399.020     1.000
                                                     -0.807     0.000

   3   3p3/2 -3/2  -2  14      -2.01333791        -3601.003    -1.000
   3   3p3/2 -1/2  -2   4      -2.01282017        -1226.374    -0.311
   3   3p1/2 -1/2   1   5      -2.07378641        -6299.047     0.311
   3   3p3/2  1/2  -2   4      -2.01231109         1176.060     0.355
   3   3p1/2  1/2   1   4      -2.07429663         6349.531    -0.355
   3   3p3/2  3/2  -2   3      -2.01181026         3600.827     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.385
                                      (S)             2.398
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000548

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25477276     -2312189.629    -0.990
   4   1s1/2  1/2  -1   2    -430.25483884      2312187.721     0.990
                                                     -1.908     0.000

   4   2s1/2 -1/2  -1   7     -48.07177165      -209197.388    -0.998
   4   2s1/2  1/2  -1   3     -48.08279596       209136.192     0.998
                                                    -61.196     0.000

   4   2p3/2 -3/2  -2   9     -40.13051728       -35204.053    -0.998
   4   2p3/2 -1/2  -2   4     -40.13337301       -11601.496    -0.345
   4   2p1/2 -1/2   1   5     -40.77011194       -62030.789     0.343
   4   2p3/2  1/2  -2   3     -40.13625398        11869.805     0.321
   4   2p1/2  1/2   1   3     -40.76729448        61772.974    -0.320
   4   2p3/2  3/2  -2   3     -40.13916088        35193.716     0.998
                                                      0.156     0.000

   4   3s1/2 -1/2  -1  11      -4.47478484       -29971.652    -1.000
   4   3s1/2  1/2  -1   3      -4.50092098        29996.673     1.000
                                                     25.021    -0.000

   4   3p3/2 -3/2  -2  13      -2.36785062        -4289.345    -1.000
   4   3p3/2 -1/2  -2   4      -2.37467324        -1198.605    -0.576
   4   3p1/2 -1/2   1   5      -2.46334669        -7811.184     0.576
   4   3p3/2  1/2  -2   4      -2.38276439         2028.046     0.002
   4   3p1/2  1/2   1   4      -2.45521917         6976.089    -0.001
   4   3p3/2  3/2  -2   3      -2.39329916         4295.021     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -37.905
                                      (S)           -38.082
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002968

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41179368      -345277.201    -0.997
   5   1s1/2  1/2  -1   2    -109.41172713       345277.298     0.997
                                                      0.096    -0.000

   5   2s1/2 -1/2  -1  12      -6.75683809       -23358.314    -1.000
   5   2s1/2  1/2  -1   3      -6.75675768        23358.311     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.96907180        -3549.123    -1.000
   5   2p3/2 -1/2  -2   4      -3.96903958        -1186.005    -0.331
   5   2p1/2 -1/2   1   5      -4.00138336        -6011.112     0.330
   5   2p3/2  1/2  -2   3      -3.96900742         1180.107     0.336
   5   2p1/2  1/2   1   3      -4.00141550         6016.997    -0.336
   5   2p3/2  3/2  -2   3      -3.96897532         3549.137     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.093
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66616691     -1761363.782    -0.992
   6   1s1/2  1/2  -1   2    -355.66614439      1761363.841     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.16852431      -154147.969    -0.999
   6   2s1/2  1/2  -1   3     -38.16816240       154149.827     0.999
                                                      1.858    -0.000

   6   2p3/2 -3/2  -2  10     -31.30239776       -25850.505    -0.998
   6   2p3/2 -1/2  -2   3     -31.30229983        -8621.904    -0.332
   6   2p1/2 -1/2   1   5     -31.72527959       -45070.488     0.331
   6   2p3/2  1/2  -2   3     -31.30220194         8611.881     0.333
   6   2p1/2  1/2   1   3     -31.72537574        45080.191    -0.333
   6   2p3/2  3/2  -2   3     -31.30210410        25850.820     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39179521       -21265.614    -1.000
   6   3s1/2  1/2  -1   3      -3.39073076        21265.447     1.000
                                                     -0.167     0.000

   6   3p3/2 -3/2  -2  15      -1.65797733        -2975.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65761894        -1010.902    -0.314
   6   3p1/2 -1/2   1   5      -1.70556468        -5184.649     0.313
   6   3p3/2  1/2  -2   3      -1.65726584          974.237     0.353
   6   3p1/2  1/2   1   3      -1.70591810         5221.345    -0.352
   6   3p3/2  3/2  -2   3      -1.65691780         2975.935     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.739
                                      (S)             1.751
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000782

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07774437     -2023744.868    -0.991
   7   1s1/2  1/2  -1   2    -392.07771472      2023745.016     0.991
                                                      0.148    -0.000

   7   2s1/2 -1/2  -1   7     -43.02250291      -180180.686    -0.998
   7   2s1/2  1/2  -1   3     -43.02172024       180184.841     0.998
                                                      4.155    -0.000

   7   2p3/2 -3/2  -2   9     -35.62787771       -30281.301    -0.998
   7   2p3/2 -1/2  -2   3     -35.62766913       -10104.067    -0.332
   7   2p1/2 -1/2   1   5     -36.14786129       -53013.288     0.331
   7   2p3/2  1/2  -2   3     -35.62746072        10083.737     0.334
   7   2p1/2  1/2   1   3     -36.14806562        53032.906    -0.333
   7   2p3/2  3/2  -2   3     -35.62725246        30282.003     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95467558       -25432.171    -1.000
   7   3s1/2  1/2  -1   3      -3.95262834        25431.039     1.000
                                                     -1.132     0.000

   7   3p3/2 -3/2  -2  14      -2.03563508        -3608.878    -1.000
   7   3p3/2 -1/2  -2   4      -2.03494894        -1237.654    -0.304
   7   3p1/2 -1/2   1   5      -2.09592364        -6303.655     0.304
   7   3p3/2  1/2  -2   4      -2.03427792         1171.337     0.362
   7   3p1/2  1/2   1   4      -2.09659630         6370.222    -0.362
   7   3p3/2  3/2  -2   3      -2.03362109         3608.622     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.155
                                      (S)             3.171
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000562

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26737883     -2312189.815    -0.990
   8   1s1/2  1/2  -1   2    -430.26746994      2312187.533     0.990
                                                     -2.282     0.000

   8   2s1/2 -1/2  -1   7     -48.08434636      -209199.569    -0.998
   8   2s1/2  1/2  -1   3     -48.09735356       209127.503     0.998
                                                    -72.066     0.000

   8   2p3/2 -3/2  -2   9     -40.14314023       -35204.319    -0.998
   8   2p3/2 -1/2  -2   4     -40.14650594       -11578.120    -0.347
   8   2p1/2 -1/2   1   5     -40.78376647       -62051.888     0.346
   8   2p3/2  1/2  -2   3     -40.14990673        11894.863     0.318
   8   2p1/2  1/2   1   3     -40.78044047        61747.503    -0.317
   8   2p3/2  3/2  -2   3     -40.15334373        35192.145     0.998
                                                      0.184     0.000

   8   3s1/2 -1/2  -1  11      -4.48605974       -29983.272    -1.000
   8   3s1/2  1/2  -1   3      -4.51684599        30012.615     1.000
                                                     29.343    -0.000

   8   3p3/2 -3/2  -2  14      -2.37839011        -4292.702    -1.000
   8   3p3/2 -1/2  -2   4      -2.38613743        -1186.111    -0.609
   8   3p1/2 -1/2   1   5      -2.47758831        -7831.896     0.609
   8   3p3/2  1/2  -2   4      -2.39550808         2172.819    -0.061
   8   3p1/2  1/2   1   4      -2.46817517         6838.561     0.061
   8   3p3/2  3/2  -2   3      -2.40837810         4299.345     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -44.806
                                      (S)           -45.006
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002801


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0327773243
                  INT       -0.0327773243     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008624444
                  INT       -0.0008624444     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000121236
                  INT        0.0000121236     RAT   1.0000000000
 IT   2  charge   DNS       -0.0201685845
                  INT       -0.0201685845     RAT   1.0000000000
 IT   2  spin     DNS        0.0003402208
                  INT        0.0003402208     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004072151
                  INT       -0.0004072151     RAT   1.0000000000
 IT   3  charge   DNS        0.0051551540
                  INT        0.0051551540     RAT   1.0000000000
 IT   3  spin     DNS       -0.0032531876
                  INT       -0.0032531876     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001186229
                  INT       -0.0001186229     RAT   1.0000000000
 IT   4  charge   DNS        0.0161132201
                  INT        0.0161132201     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045814169
                  INT       -0.0045814169     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001700443
                  INT        0.0001700443     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332043794
                  INT       -0.0332043794     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005791633
                  INT       -0.0005791633     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000204572
                  INT       -0.0000204572     RAT   1.0000000000
 IT   6  charge   DNS       -0.0519784921
                  INT       -0.0519784921     RAT   1.0000000000
 IT   6  spin     DNS       -0.0034567350
                  INT       -0.0034567350     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000846998
                  INT       -0.0000846998     RAT   1.0000000000
 IT   7  charge   DNS       -0.0480922034
                  INT       -0.0480922034     RAT   1.0000000000
 IT   7  spin     DNS       -0.0059122842
                  INT       -0.0059122842     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000510687
                  INT       -0.0000510687     RAT   1.0000000000
 IT   8  charge   DNS       -0.0342493227
                  INT       -0.0342493227     RAT   1.0000000000
 IT   8  spin     DNS        0.0022254538
                  INT        0.0022254538     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007069070
                  INT       -0.0007069070     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9787383236
 <SCF>:     TOTDOSEF    29.3127905496  TOTDOSEFX   29.3127905496

 <CHRDNS>:  TOTNOS       8.9787383236  DQ          -0.0212616764
 <CHRDNS>:  TOTDOS      29.3127905496  TOTDOSX     29.3127905496


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.02126168 els.
 E_F CORRECTION      0.00072534
 NEW FERMI ENERGY    0.70122840


  33 E= 0.7012 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1152   1.0456    0.0005  -0.0017  -0.00000  0.00000    -4.60 s      0.12
  p    1.5021   1.5214   -0.0498  -0.0072   0.00121 -0.00000     0.03 ns     0.00
  d    1.4050   0.3177    0.0141   0.0013  -0.00403 -0.00005    -0.01 cor    0.12
  f    0.3660   0.0596   -0.0023   0.0005  -0.00084  0.00003   -0.01
 sum   3.3883   2.9442   -0.0374  -0.0071  -0.00366 -0.00003    -4.59 v+c   -4.47
 E_band         1.28546078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1494   0.5651   -0.0035  -0.0019   0.00000  0.00000    -9.33 s      0.83
  p    2.5794   0.6621   -0.2210  -0.0009   0.00113 -0.00008    -0.09 ns    -0.01
  d   17.5603   2.6047   -0.8501  -0.0161   0.04561 -0.00143    -0.24 cor    0.82
  f    0.3719   0.0668   -0.0028   0.0005  -0.00060  0.00003   -0.01
 sum  20.6610   3.8987   -1.0773  -0.0184   0.04614 -0.00148    -9.67 v+c   -8.85
 E_band         2.23112618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1446   0.6083   -0.0028  -0.0021   0.00000  0.00000   -10.47 s      2.40
  p    2.3843   0.7287   -0.1947  -0.0022   0.00148 -0.00006    -0.05 ns    -0.01
  d   17.2890   3.5961   -0.7150  -0.0438   0.06560 -0.00019     0.09 cor    2.38
  f    0.3592   0.0635   -0.0027   0.0005  -0.00063  0.00003   -0.01
 sum  20.1771   4.9966   -0.9152  -0.0476   0.06646 -0.00022   -10.44 v+c   -8.05
 E_band         2.88442917 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1438   0.6423   -0.0035   0.0021   0.00000 -0.00000    14.41 s    -38.08
  p    2.3107   0.7720   -0.1976   0.0040   0.00181 -0.00011    -0.17 ns     0.18
  d   15.5530   4.5956   -1.7596   0.2315   0.13724 -0.00231    -1.81 cor  -37.90
  f    0.3468   0.0606   -0.0015   0.0006  -0.00058  0.00003   -0.01
 sum  18.3543   6.0706   -1.9622   0.2382   0.13847 -0.00239    12.43 v+c  -25.48
 E_band         3.51209756 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2399   1.0386    0.0083  -0.0019  -0.00000  0.00000    -5.20 s      0.09
  p    1.4159   1.5417   -0.0369  -0.0066   0.00056  0.00000     0.03 ns     0.00
  d    1.8798   0.3746   -0.0936   0.0019  -0.00648 -0.00019    -0.02 cor    0.09
  f    0.3252   0.0630   -0.0182   0.0006  -0.00153 -0.00000   -0.01
 sum   3.8609   3.0179   -0.1403  -0.0059  -0.00745 -0.00019    -5.20 v+c   -5.10
 E_band         1.26765948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2081   0.5524    0.0003  -0.0016  -0.00000  0.00000    -7.93 s      1.75
  p    1.9361   0.7322   -0.1406  -0.0016   0.00089 -0.00003    -0.02 ns    -0.01
  d   11.4596   2.6017   -0.3594  -0.0298   0.01218 -0.00063    -0.05 cor    1.74
  f    0.3551   0.0690   -0.0195   0.0006  -0.00161 -0.00000   -0.01
 sum  13.9590   3.9552   -0.5192  -0.0324   0.01146 -0.00066    -8.01 v+c   -6.27
 E_band         2.17295750 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   0.5923    0.0010  -0.0019  -0.00000  0.00000    -9.21 s      3.17
  p    1.8475   0.7889   -0.1257  -0.0025   0.00086 -0.00002     0.00 ns    -0.02
  d   16.4341   3.5859   -0.1469  -0.0565   0.00393 -0.00012     0.14 cor    3.15
  f    0.3406   0.0659   -0.0188   0.0006  -0.00155 -0.00000   -0.01
 sum  18.8336   5.0330   -0.2905  -0.0603   0.00324 -0.00014    -9.07 v+c   -5.92
 E_band         2.80943849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7012 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.6210    0.0009   0.0031  -0.00000 -0.00000    18.95 s    -45.01
  p    1.8336   0.8212   -0.1308   0.0050   0.00104 -0.00007    -0.14 ns     0.20
  d   21.5022   4.5932    0.8613   0.3697   0.12797 -0.00627    -3.99 cor  -44.81
  f    0.3272   0.0630   -0.0173   0.0008  -0.00149  0.00000   -0.02
 sum  23.8804   6.0984    0.7141   0.3785   0.12753 -0.00634    14.81 v+c  -29.99
 E_band         3.45184910 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.3128   9.0000             0.1050           -0.00260
 E_band         4.89501126 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.944246059701833     
 <SCF>:   QEL    21.898697423480833     
 <SCF>:   QEL    22.996593565315024     
 <SCF>:   QEL    24.070606028664834     
 <SCF>:   QEL    13.017928692896909     
 <SCF>:   QEL    21.955240938215301     
 <SCF>:   QEL    23.032975046842378     
 <SCF>:   QEL    24.098418217516727     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94425  -0.05575   0.00000    1  -0.01388   0.00972
       2   721  22  21.89870  -0.10130  -0.00000    1  -0.01388   0.00972
       3   721  23  22.99659  -0.00341  -0.00000    1  -0.01388   0.00972
       4   721  24  24.07061   0.07061   0.00000    1  -0.01388   0.00972
       5   721  13  13.01793   0.01793  -0.00000    2   0.01388  -0.00972
       6   721  22  21.95524  -0.04476   0.00000    2   0.01388  -0.00972
       7   721  23  23.03298   0.03298  -0.00000    2   0.01388  -0.00972
       8   721  24  24.09842   0.09842   0.00000    2   0.01388  -0.00972

     total energy       -3090.30267924

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751268
 *******************************************************************************

     rms-error for type  1:  V =  2.2197D-01     B =  1.0859D-03
     rms-error for type  2:  V =  1.0780D-01     B =  1.8403D-03
     rms-error for type  3:  V =  1.6417D-01     B =  4.0280D-03
     rms-error for type  4:  V =  1.3266D-01     B =  2.7355D-02
     rms-error for type  5:  V =  2.6235D-02     B =  9.5177D-04
     rms-error for type  6:  V =  1.3807D-01     B =  3.2595D-03
     rms-error for type  7:  V =  3.2198D-02     B =  5.0944D-03
     rms-error for type  8:  V =  1.9353D-01     B =  1.7688D-02
     iter.  12     average:  V =  2.2197D-01     B =  2.7355D-02

     execution time for last iteration        13.368 sec


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


 *******************************************************************************
  12 ERR 0.222E+00 0.274E-01 EF  0.70123  0.00073 D  29.313 M   0.1050  -0.0026
     ETOT      -3090.30267924    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.378932     2     2    core     -
          Al     1  13   2  s  1/2      -6.733099     2     4    core     -
          Al     1  13   2  p  1/2      -3.977267
          Al     1  13   2  p  3/2      -3.944931     6    10    core     -

          Ti     2  22   1  s  1/2    -355.638339     2     2    core     -
          Ti     2  22   2  s  1/2     -38.138381     2     4    core     -
          Ti     2  22   2  p  1/2     -31.695589
          Ti     2  22   2  p  3/2     -31.272501     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367820     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684074
          Ti     2  22   3  p  3/2      -1.635963     6    18    core     -

          V      3  23   1  s  1/2    -392.054568     2     2    core     -
          V      3  23   2  s  1/2     -42.997862     2     4    core     -
          V      3  23   2  p  1/2     -36.123859
          V      3  23   2  p  3/2     -35.603452     6    10    core     -
          V      3  23   3  s  1/2      -3.932415     2    12    core     -
          V      3  23   3  p  1/2      -2.076168
          V      3  23   3  p  3/2      -2.014683     6    18    core     -

          Cr     4  24   1  s  1/2    -430.251196     2     2    core     -
          Cr     4  24   2  s  1/2     -48.077120     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768076
          Cr     4  24   2  p  3/2     -40.134270     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489602     2    12    core     -
          Cr     4  24   3  p  1/2      -2.459034
          Cr     4  24   3  p  3/2      -2.382172     6    18    core     -

          Al     5  13   1  s  1/2    -109.416545     2     2    core     -
          Al     5  13   2  s  1/2      -6.762425     2     4    core     -
          Al     5  13   2  p  1/2      -4.006910
          Al     5  13   2  p  3/2      -3.974534     6    10    core     -

          Ti     6  22   1  s  1/2    -355.667226     2     2    core     -
          Ti     6  22   2  s  1/2     -38.170601     2     4    core     -
          Ti     6  22   2  p  1/2     -31.727449
          Ti     6  22   2  p  3/2     -31.304381     6    10    core     -
          Ti     6  22   3  s  1/2      -3.393150     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707485
          Ti     6  22   3  p  3/2      -1.659183     6    18    core     -

          V      7  23   1  s  1/2    -392.078333     2     2    core     -
          V      7  23   2  s  1/2     -43.024117     2     4    core     -
          V      7  23   2  p  1/2     -36.149801
          V      7  23   2  p  3/2     -35.629414     6    10    core     -
          V      7  23   3  s  1/2      -3.955509     2    12    core     -
          V      7  23   3  p  1/2      -2.097982
          V      7  23   3  p  3/2      -2.036351     6    18    core     -

          Cr     8  24   1  s  1/2    -430.262678     2     2    core     -
          Cr     8  24   2  s  1/2     -48.089520     2     4    core     -
          Cr     8  24   2  p  1/2     -40.780290
          Cr     8  24   2  p  3/2     -40.146499     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502816     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471611
          Cr     8  24   3  p  3/2      -2.394677     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37896834      -345272.559    -0.997
   1   1s1/2  1/2  -1   2    -109.37889525       345272.689     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.73314373       -23341.425    -1.000
   1   2s1/2  1/2  -1   3      -6.73305464        23341.419     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.94498482        -3545.073    -1.000
   1   2p3/2 -1/2  -2   4      -3.94494882        -1185.003    -0.330
   1   2p1/2 -1/2   1   5      -3.97724891        -6003.963     0.330
   1   2p3/2  1/2  -2   3      -3.94491290         1178.415     0.336
   1   2p1/2  1/2   1   3      -3.97728482         6010.538    -0.336
   1   2p3/2  3/2  -2   3      -3.94487705         3545.088     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.125
                                      (S)             0.124
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63835144     -1761366.250    -0.992
   2   1s1/2  1/2  -1   2    -355.63832691      1761366.276     0.992
                                                      0.026    -0.000

   2   2s1/2 -1/2  -1   8     -38.13848520      -154149.816    -0.999
   2   2s1/2  1/2  -1   3     -38.13827749       154150.824     0.999
                                                      1.008    -0.000

   2   2p3/2 -3/2  -2  10     -31.27258666       -25851.161    -0.998
   2   2p3/2 -1/2  -2   3     -31.27252938        -8620.017    -0.332
   2   2p1/2 -1/2   1   5     -31.69556085       -45073.537     0.332
   2   2p3/2  1/2  -2   3     -31.27247210         8614.151     0.333
   2   2p1/2  1/2   1   3     -31.69561719        45079.229    -0.332
   2   2p3/2  3/2  -2   3     -31.27241484        25851.332     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36811834       -21227.966    -1.000
   2   3s1/2  1/2  -1   3      -3.36752092        21227.825     1.000
                                                     -0.141     0.000

   2   3p3/2 -3/2  -2  14      -1.63626037        -2967.289    -1.000
   2   3p3/2 -1/2  -2   4      -1.63606047         -999.575    -0.322
   2   3p1/2 -1/2   1   5      -1.68397627        -5178.294     0.322
   2   3p3/2  1/2  -2   3      -1.63586223          978.979     0.344
   2   3p1/2  1/2   1   3      -1.68417471         5198.911    -0.344
   2   3p3/2  3/2  -2   3      -1.63566561         2967.263     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.884
                                      (S)             0.892
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000542

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05458434     -2023745.671    -0.991
   3   1s1/2  1/2  -1   2    -392.05455152      2023745.796     0.991
                                                      0.126    -0.000

   3   2s1/2 -1/2  -1   7     -42.99818006      -180182.904    -0.998
   3   2s1/2  1/2  -1   3     -42.99754416       180186.238     0.998
                                                      3.335    -0.000

   3   2p3/2 -3/2  -2   9     -35.60370713       -30281.833    -0.998
   3   2p3/2 -1/2  -2   3     -35.60353676       -10102.355    -0.332
   3   2p1/2 -1/2   1   5     -36.12377558       -53015.895     0.331
   3   2p3/2  1/2  -2   3     -35.60336650        10085.746     0.334
   3   2p1/2  1/2   1   3     -36.12394258        53031.933    -0.333
   3   2p3/2  3/2  -2   3     -35.60319635        30282.396     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93324945       -25406.373    -1.000
   3   3s1/2  1/2  -1   3      -3.93157983        25405.495     1.000
                                                     -0.878     0.000

   3   3p3/2 -3/2  -2  14      -2.01550579        -3602.501    -1.000
   3   3p3/2 -1/2  -2   4      -2.01494740        -1228.957    -0.309
   3   3p1/2 -1/2   1   5      -2.07590287        -6299.501     0.309
   3   3p3/2  1/2  -2   4      -2.01439908         1174.760     0.357
   3   3p1/2  1/2   1   4      -2.07645244         6353.883    -0.357
   3   3p3/2  3/2  -2   3      -2.01386030         3602.309     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.568
                                      (S)             2.582
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000584

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25116821     -2312184.683    -0.990
   4   1s1/2  1/2  -1   2    -430.25122412      2312182.861     0.990
                                                     -1.822     0.000

   4   2s1/2 -1/2  -1   7     -48.07179288      -209189.280    -0.998
   4   2s1/2  1/2  -1   3     -48.08244735       209130.063     0.998
                                                    -59.217     0.000

   4   2p3/2 -3/2  -2   9     -40.13009543       -35202.243    -0.998
   4   2p3/2 -1/2  -2   4     -40.13285512       -11605.322    -0.344
   4   2p1/2 -1/2   1   5     -40.76946075       -62023.716     0.343
   4   2p3/2  1/2  -2   3     -40.13563837        11864.526     0.321
   4   2p1/2  1/2   1   3     -40.76673896        61774.664    -0.320
   4   2p3/2  3/2  -2   3     -40.13844580        35192.241     0.998
                                                      0.151     0.000

   4   3s1/2 -1/2  -1  11      -4.47698226       -29973.667    -1.000
   4   3s1/2  1/2  -1   3      -4.50222189        29998.063     1.000
                                                     24.396    -0.000

   4   3p3/2 -3/2  -2  13      -2.36988752        -4290.001    -1.000
   4   3p3/2 -1/2  -2   4      -2.37652286        -1202.169    -0.570
   4   3p1/2 -1/2   1   5      -2.46470149        -7808.690     0.569
   4   3p3/2  1/2  -2   4      -2.38435889         2001.417     0.014
   4   3p1/2  1/2   1   4      -2.45683003         7003.930    -0.014
   4   3p3/2  3/2  -2   3      -2.39445713         4295.532     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -36.472
                                      (S)           -36.643
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002853

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41657966      -345277.178    -0.997
   5   1s1/2  1/2  -1   2    -109.41650986       345277.280     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.76246669       -23358.611    -1.000
   5   2s1/2  1/2  -1   3      -6.76238241        23358.608     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97458426        -3549.162    -1.000
   5   2p3/2 -1/2  -2   4      -3.97455046        -1186.163    -0.330
   5   2p1/2 -1/2   1   5      -4.00689282        -6011.026     0.330
   5   2p3/2  1/2  -2   3      -3.97451673         1179.977     0.336
   5   2p1/2  1/2   1   3      -4.00692653         6017.197    -0.336
   5   2p3/2  3/2  -2   3      -3.97448307         3549.176     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          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    -355.66723769     -1761362.420    -0.992
   6   1s1/2  1/2  -1   2    -355.66721456      1761362.482     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.17079447      -154146.374    -0.999
   6   2s1/2  1/2  -1   3     -38.17040813       154148.363     0.999
                                                      1.988    -0.000

   6   2p3/2 -3/2  -2  10     -31.30453741       -25850.062    -0.998
   6   2p3/2 -1/2  -2   3     -31.30443298        -8622.093    -0.332
   6   2p1/2 -1/2   1   5     -31.72739818       -45069.411     0.331
   6   2p3/2  1/2  -2   3     -31.30432860         8611.406     0.333
   6   2p1/2  1/2   1   3     -31.72750071        45079.757    -0.333
   6   2p3/2  3/2  -2   3     -31.30422426        25850.399     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39371766       -21268.988    -1.000
   6   3s1/2  1/2  -1   3      -3.39258194        21268.806     1.000
                                                     -0.182     0.000

   6   3p3/2 -3/2  -2  15      -1.65974859        -2976.776    -1.000
   6   3p3/2 -1/2  -2   4      -1.65936591        -1012.472    -0.312
   6   3p1/2 -1/2   1   5      -1.70730283        -5184.702     0.312
   6   3p3/2  1/2  -2   3      -1.65898926          973.360     0.354
   6   3p1/2  1/2   1   3      -1.70767982         5223.849    -0.354
   6   3p3/2  3/2  -2   3      -1.65861835         2976.731     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.855
                                      (S)             1.868
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000830

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07834857     -2023743.180    -0.991
   7   1s1/2  1/2  -1   2    -392.07831785      2023743.337     0.991
                                                      0.157    -0.000

   7   2s1/2 -1/2  -1   7     -43.02453832      -180178.449    -0.998
   7   2s1/2  1/2  -1   3     -43.02369473       180182.933     0.998
                                                      4.485    -0.000

   7   2p3/2 -3/2  -2   9     -35.62975048       -30280.716    -0.998
   7   2p3/2 -1/2  -2   3     -35.62952580       -10104.668    -0.332
   7   2p1/2 -1/2   1   5     -36.14969113       -53011.552     0.331
   7   2p3/2  1/2  -2   3     -35.62930131        10082.770     0.334
   7   2p1/2  1/2   1   3     -36.14991121        53032.682    -0.333
   7   2p3/2  3/2  -2   3     -35.62907701        30281.474     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95661106       -25435.409    -1.000
   7   3s1/2  1/2  -1   3      -3.95440675        25434.176     1.000
                                                     -1.233     0.000

   7   3p3/2 -3/2  -2  14      -2.03743530        -3609.658    -1.000
   7   3p3/2 -1/2  -2   4      -2.03669546        -1240.698    -0.301
   7   3p1/2 -1/2   1   5      -2.09763671        -6302.162     0.301
   7   3p3/2  1/2  -2   4      -2.03597320         1169.306     0.364
   7   3p1/2  1/2   1   4      -2.09836076         6373.826    -0.364
   7   3p3/2  3/2  -2   3      -2.03526732         3609.378     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.392
                                      (S)             3.409
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000601

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26263652     -2312185.113    -0.990
   8   1s1/2  1/2  -1   2    -430.26271922      2312182.883     0.990
                                                     -2.230     0.000

   8   2s1/2 -1/2  -1   7     -48.08310516      -209191.548    -0.998
   8   2s1/2  1/2  -1   3     -48.09593564       209120.396     0.998
                                                    -71.152     0.000

   8   2p3/2 -3/2  -2   9     -40.14146840       -35202.543    -0.998
   8   2p3/2 -1/2  -2   4     -40.14478790       -11579.648    -0.346
   8   2p1/2 -1/2   1   5     -40.78196560       -62046.907     0.345
   8   2p3/2  1/2  -2   3     -40.14814151        11891.996     0.319
   8   2p1/2  1/2   1   3     -40.77868584        61746.761    -0.318
   8   2p3/2  3/2  -2   3     -40.15153032        35190.523     0.998
                                                      0.182     0.000

   8   3s1/2 -1/2  -1  11      -4.48764631       -29981.972    -1.000
   8   3s1/2  1/2  -1   3      -4.51798669        30011.143     1.000
                                                     29.171    -0.000

   8   3p3/2 -3/2  -2  14      -2.37990432        -4292.632    -1.000
   8   3p3/2 -1/2  -2   4      -2.38756508        -1187.139    -0.606
   8   3p1/2 -1/2   1   5      -2.47874580        -7830.604     0.605
   8   3p3/2  1/2  -2   4      -2.39681448         2158.448    -0.054
   8   3p1/2  1/2   1   4      -2.46945420         6852.707     0.055
   8   3p3/2  3/2  -2   3      -2.40945138         4299.233     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -44.015
                                      (S)           -44.211
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002747


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0332393493
                  INT       -0.0332393493     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008654405
                  INT       -0.0008654405     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000121436
                  INT        0.0000121436     RAT   1.0000000000
 IT   2  charge   DNS       -0.0176383975
                  INT       -0.0176383975     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002664134
                  INT       -0.0002664134     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003755662
                  INT       -0.0003755662     RAT   1.0000000000
 IT   3  charge   DNS        0.0054239324
                  INT        0.0054239324     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037549215
                  INT       -0.0037549215     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000800103
                  INT       -0.0000800103     RAT   1.0000000000
 IT   4  charge   DNS        0.0148080245
                  INT        0.0148080245     RAT   1.0000000000
 IT   4  spin     DNS       -0.0052070100
                  INT       -0.0052070100     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001905356
                  INT        0.0001905356     RAT   1.0000000000
 IT   5  charge   DNS       -0.0334411346
                  INT       -0.0334411346     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006257872
                  INT       -0.0006257872     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000228786
                  INT       -0.0000228786     RAT   1.0000000000
 IT   6  charge   DNS       -0.0528414136
                  INT       -0.0528414136     RAT   1.0000000000
 IT   6  spin     DNS       -0.0036214706
                  INT       -0.0036214706     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000821296
                  INT       -0.0000821296     RAT   1.0000000000
 IT   7  charge   DNS       -0.0495062930
                  INT       -0.0495062930     RAT   1.0000000000
 IT   7  spin     DNS       -0.0059481935
                  INT       -0.0059481935     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000612094
                  INT       -0.0000612094     RAT   1.0000000000
 IT   8  charge   DNS       -0.0359032188
                  INT       -0.0359032188     RAT   1.0000000000
 IT   8  spin     DNS        0.0023625792
                  INT        0.0023625792     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007550377
                  INT       -0.0007550377     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0292606817
 <SCF>:     TOTDOSEF    28.8115156137  TOTDOSEFX   28.8115156137

 <CHRDNS>:  TOTNOS       9.0292606817  DQ           0.0292606817
 <CHRDNS>:  TOTDOS      28.8115156137  TOTDOSX     28.8115156137


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.02926068 els.
 E_F CORRECTION     -0.00101559
 NEW FERMI ENERGY    0.70021281


  33 E= 0.7002 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1132   1.0472    0.0010  -0.0017  -0.00000  0.00000    -4.48 s      0.12
  p    1.4546   1.5236   -0.0400  -0.0070   0.00117 -0.00000     0.03 ns     0.00
  d    1.4133   0.3176    0.0224   0.0012  -0.00406 -0.00005    -0.01 cor    0.12
  f    0.3651   0.0595   -0.0003   0.0005  -0.00087  0.00002   -0.01
 sum   3.3462   2.9479   -0.0169  -0.0070  -0.00375 -0.00003    -4.47 v+c   -4.34
 E_band         1.28348057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1452   0.5647   -0.0028  -0.0019   0.00000  0.00000    -9.11 s      0.89
  p    2.4691   0.6604   -0.2078  -0.0009   0.00124 -0.00008    -0.09 ns    -0.01
  d   17.1634   2.6158   -0.9077  -0.0167   0.05715 -0.00137    -0.23 cor    0.88
  f    0.3696   0.0666   -0.0009   0.0005  -0.00063  0.00003   -0.01
 sum  20.1474   3.9075   -1.1192  -0.0190   0.05776 -0.00142    -9.44 v+c   -8.56
 E_band         2.23344123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1408   0.6074   -0.0022  -0.0021   0.00000  0.00000   -10.33 s      2.58
  p    2.2838   0.7259   -0.1804  -0.0023   0.00151 -0.00006    -0.05 ns    -0.01
  d   16.6708   3.6003   -0.6825  -0.0447   0.06674 -0.00014     0.11 cor    2.57
  f    0.3570   0.0633   -0.0008   0.0005  -0.00066  0.00003   -0.01
 sum  19.4524   4.9969   -0.8659  -0.0486   0.06759 -0.00017   -10.27 v+c   -7.71
 E_band         2.88116808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1403   0.6411   -0.0028   0.0019   0.00000 -0.00000    13.71 s    -36.64
  p    2.2154   0.7685   -0.1819   0.0038   0.00181 -0.00011    -0.16 ns     0.17
  d   15.0475   4.5954   -1.5778   0.2234   0.12939 -0.00223    -1.75 cor  -36.47
  f    0.3446   0.0605    0.0003   0.0006  -0.00061  0.00003   -0.01
 sum  17.7478   6.0654   -1.7623   0.2297   0.13059 -0.00231    11.79 v+c  -24.68
 E_band         3.50524475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2414   1.0407    0.0098  -0.0018  -0.00000  0.00000    -5.01 s      0.10
  p    1.3770   1.5452   -0.0289  -0.0064   0.00048  0.00000     0.03 ns     0.00
  d    1.8523   0.3751   -0.0930   0.0018  -0.00609 -0.00018    -0.02 cor    0.10
  f    0.3177   0.0630   -0.0167   0.0006  -0.00150 -0.00000   -0.01
 sum   3.7884   3.0241   -0.1288  -0.0059  -0.00711 -0.00018    -5.01 v+c   -4.91
 E_band         1.26604005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2060   0.5519    0.0016  -0.0016  -0.00000  0.00000    -7.77 s      1.87
  p    1.8586   0.7306   -0.1289  -0.0016   0.00076 -0.00003    -0.01 ns    -0.01
  d   11.3407   2.6028   -0.2975  -0.0297   0.01095 -0.00060    -0.05 cor    1.85
  f    0.3466   0.0689   -0.0178   0.0006  -0.00157 -0.00000   -0.01
 sum  13.7518   3.9541   -0.4426  -0.0324   0.01014 -0.00063    -7.84 v+c   -5.98
 E_band         2.16893176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2095   0.5916    0.0023  -0.0019  -0.00000  0.00000    -9.10 s      3.41
  p    1.7756   0.7870   -0.1142  -0.0025   0.00073 -0.00002     0.01 ns    -0.02
  d   16.3829   3.5900   -0.0502  -0.0570   0.00182 -0.00008     0.16 cor    3.39
  f    0.3324   0.0658   -0.0172   0.0006  -0.00152 -0.00000   -0.01
 sum  18.7004   5.0343   -0.1793  -0.0608   0.00103 -0.00010    -8.94 v+c   -5.55
 E_band         2.80611821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2157   0.6201    0.0023   0.0031  -0.00000 -0.00000    18.67 s    -44.21
  p    1.7640   0.8187   -0.1186   0.0048   0.00090 -0.00007    -0.13 ns     0.20
  d   21.5837   4.5918    1.0449   0.3658   0.13158 -0.00622    -3.96 cor  -44.02
  f    0.3193   0.0629   -0.0158   0.0008  -0.00146  0.00000   -0.01
 sum  23.8827   6.0935    0.9128   0.3744   0.13103 -0.00630    14.57 v+c  -29.45
 E_band         3.44430486 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.8115   9.0000             0.1015           -0.00252
 E_band         4.88724597 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.947850340263214     
 <SCF>:   QEL    21.907477605195485     
 <SCF>:   QEL    22.996948290895922     
 <SCF>:   QEL    24.065429955492096     
 <SCF>:   QEL    13.024073487751798     
 <SCF>:   QEL    21.954082012281681     
 <SCF>:   QEL    23.034335013649294     
 <SCF>:   QEL    24.093496645869887     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94785  -0.05215   0.00000    1  -0.01296   0.00908
       2   721  22  21.90748  -0.09252   0.00000    1  -0.01296   0.00908
       3   721  23  22.99695  -0.00305  -0.00000    1  -0.01296   0.00908
       4   721  24  24.06543   0.06543  -0.00000    1  -0.01296   0.00908
       5   721  13  13.02407   0.02407  -0.00000    2   0.01296  -0.00908
       6   721  22  21.95408  -0.04592   0.00000    2   0.01296  -0.00908
       7   721  23  23.03434   0.03434  -0.00000    2   0.01296  -0.00908
       8   721  24  24.09350   0.09350   0.00000    2   0.01296  -0.00908

     total energy       -3090.30275180

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750936
 *******************************************************************************

     rms-error for type  1:  V =  1.7046D-01     B =  8.7050D-04
     rms-error for type  2:  V =  1.9921D-01     B =  1.8560D-03
     rms-error for type  3:  V =  1.5221D-01     B =  3.7786D-03
     rms-error for type  4:  V =  5.2631D-02     B =  2.5857D-02
     rms-error for type  5:  V =  1.1305D-01     B =  8.2157D-04
     rms-error for type  6:  V =  1.3765D-01     B =  2.9128D-03
     rms-error for type  7:  V =  1.3944D-02     B =  4.6443D-03
     rms-error for type  8:  V =  2.4592D-01     B =  1.6475D-02
     iter.  13     average:  V =  2.4592D-01     B =  2.5857D-02

     execution time for last iteration        13.351 sec


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


 *******************************************************************************
  13 ERR 0.246E+00 0.259E-01 EF  0.70021 -0.00102 D  28.812 M   0.1015  -0.0025
     ETOT      -3090.30275180    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.378727     2     2    core     -
          Al     1  13   2  s  1/2      -6.732977     2     4    core     -
          Al     1  13   2  p  1/2      -3.977139
          Al     1  13   2  p  3/2      -3.944803     6    10    core     -

          Ti     2  22   1  s  1/2    -355.637598     2     2    core     -
          Ti     2  22   2  s  1/2     -38.137739     2     4    core     -
          Ti     2  22   2  p  1/2     -31.694932
          Ti     2  22   2  p  3/2     -31.271845     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367456     2    12    core     -
          Ti     2  22   3  p  1/2      -1.683733
          Ti     2  22   3  p  3/2      -1.635625     6    18    core     -

          V      3  23   1  s  1/2    -392.053792     2     2    core     -
          V      3  23   2  s  1/2     -42.997197     2     4    core     -
          V      3  23   2  p  1/2     -36.123176
          V      3  23   2  p  3/2     -35.602770     6    10    core     -
          V      3  23   3  s  1/2      -3.932096     2    12    core     -
          V      3  23   3  p  1/2      -2.075873
          V      3  23   3  p  3/2      -2.014392     6    18    core     -

          Cr     4  24   1  s  1/2    -430.250473     2     2    core     -
          Cr     4  24   2  s  1/2     -48.076478     2     4    core     -
          Cr     4  24   2  p  1/2     -40.767418
          Cr     4  24   2  p  3/2     -40.133614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.489324     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458778
          Cr     4  24   3  p  3/2      -2.381920     6    18    core     -

          Al     5  13   1  s  1/2    -109.415866     2     2    core     -
          Al     5  13   2  s  1/2      -6.761879     2     4    core     -
          Al     5  13   2  p  1/2      -4.006356
          Al     5  13   2  p  3/2      -3.973980     6    10    core     -

          Ti     6  22   1  s  1/2    -355.666598     2     2    core     -
          Ti     6  22   2  s  1/2     -38.170044     2     4    core     -
          Ti     6  22   2  p  1/2     -31.726881
          Ti     6  22   2  p  3/2     -31.303813     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392822     2    12    core     -
          Ti     6  22   3  p  1/2      -1.707178
          Ti     6  22   3  p  3/2      -1.658878     6    18    core     -

          V      7  23   1  s  1/2    -392.077665     2     2    core     -
          V      7  23   2  s  1/2     -43.023525     2     4    core     -
          V      7  23   2  p  1/2     -36.149196
          V      7  23   2  p  3/2     -35.628810     6    10    core     -
          V      7  23   3  s  1/2      -3.955200     2    12    core     -
          V      7  23   3  p  1/2      -2.097693
          V      7  23   3  p  3/2      -2.036066     6    18    core     -

          Cr     8  24   1  s  1/2    -430.262134     2     2    core     -
          Cr     8  24   2  s  1/2     -48.089023     2     4    core     -
          Cr     8  24   2  p  1/2     -40.779784
          Cr     8  24   2  p  3/2     -40.145993     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502598     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471411
          Cr     8  24   3  p  3/2      -2.394480     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.37876371      -345272.520    -0.997
   1   1s1/2  1/2  -1   2    -109.37869071       345272.650     0.997
                                                      0.130    -0.000

   1   2s1/2 -1/2  -1  12      -6.73302198       -23341.317    -1.000
   1   2s1/2  1/2  -1   3      -6.73293300        23341.311     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.94485720        -3545.048    -1.000
   1   2p3/2 -1/2  -2   4      -3.94482125        -1184.991    -0.330
   1   2p1/2 -1/2   1   5      -3.97712113        -6003.924     0.330
   1   2p3/2  1/2  -2   3      -3.94478537         1178.410     0.336
   1   2p1/2  1/2   1   3      -3.97715698         6010.490    -0.336
   1   2p3/2  3/2  -2   3      -3.94474957         3545.062     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:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63761036     -1761366.163    -0.992
   2   1s1/2  1/2  -1   2    -355.63758594      1761366.188     0.992
                                                      0.025    -0.000

   2   2s1/2 -1/2  -1   8     -38.13784324      -154149.503    -0.999
   2   2s1/2  1/2  -1   3     -38.13763521       154150.513     0.999
                                                      1.010    -0.000

   2   2p3/2 -3/2  -2  10     -31.27193080       -25851.099    -0.998
   2   2p3/2 -1/2  -2   3     -31.27187345        -8620.000    -0.332
   2   2p1/2 -1/2   1   5     -31.69490377       -45073.428     0.332
   2   2p3/2  1/2  -2   3     -31.27181611         8614.127     0.333
   2   2p1/2  1/2   1   3     -31.69496018        45079.128    -0.332
   2   2p3/2  3/2  -2   3     -31.27175878        25851.271     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36775490       -21227.202    -1.000
   2   3s1/2  1/2  -1   3      -3.36715652        21227.061     1.000
                                                     -0.141     0.000

   2   3p3/2 -3/2  -2  14      -1.63592242        -2967.122    -1.000
   2   3p3/2 -1/2  -2   4      -1.63572221         -999.537    -0.322
   2   3p1/2 -1/2   1   5      -1.68363488        -5177.991     0.322
   2   3p3/2  1/2  -2   3      -1.63552365          978.908     0.344
   2   3p1/2  1/2   1   3      -1.68383363         5198.640    -0.344
   2   3p3/2  3/2  -2   3      -1.63532672         2967.096     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.886
                                      (S)             0.894
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000543

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.05380832     -2023745.576    -0.991
   3   1s1/2  1/2  -1   2    -392.05377561      2023745.702     0.991
                                                      0.125    -0.000

   3   2s1/2 -1/2  -1   7     -42.99751538      -180182.505    -0.998
   3   2s1/2  1/2  -1   3     -42.99687808       180185.848     0.998
                                                      3.343    -0.000

   3   2p3/2 -3/2  -2   9     -35.60302570       -30281.757    -0.998
   3   2p3/2 -1/2  -2   3     -35.60285497       -10102.347    -0.332
   3   2p1/2 -1/2   1   5     -36.12309206       -53015.749     0.331
   3   2p3/2  1/2  -2   3     -35.60268436        10085.704     0.334
   3   2p1/2  1/2   1   3     -36.12325939        53031.821    -0.333
   3   2p3/2  3/2  -2   3     -35.60251385        30282.322     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.93293301       -25405.376    -1.000
   3   3s1/2  1/2  -1   3      -3.93125988        25404.494     1.000
                                                     -0.881     0.000

   3   3p3/2 -3/2  -2  14      -2.01521666        -3602.288    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465710        -1228.947    -0.309
   3   3p1/2 -1/2   1   5      -2.07560779        -6299.071     0.309
   3   3p3/2  1/2  -2   4      -2.01410765         1174.637     0.357
   3   3p1/2  1/2   1   4      -2.07615849         6353.566    -0.357
   3   3p3/2  3/2  -2   3      -2.01356778         3602.095     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.573
                                      (S)             2.587
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000585

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25044537     -2312184.628    -0.990
   4   1s1/2  1/2  -1   2    -430.25050126      2312182.808     0.990
                                                     -1.820     0.000

   4   2s1/2 -1/2  -1   7     -48.07115836      -209188.861    -0.998
   4   2s1/2  1/2  -1   3     -48.08179840       209129.726     0.998
                                                    -59.136     0.000

   4   2p3/2 -3/2  -2   9     -40.12944524       -35202.168    -0.998
   4   2p3/2 -1/2  -2   4     -40.13220123       -11605.467    -0.344
   4   2p1/2 -1/2   1   5     -40.76880172       -62023.439     0.343
   4   2p3/2  1/2  -2   3     -40.13498072        11864.322     0.321
   4   2p1/2  1/2   1   3     -40.76608361        61774.724    -0.320
   4   2p3/2  3/2  -2   3     -40.13778432        35192.180     0.998
                                                      0.151     0.000

   4   3s1/2 -1/2  -1  11      -4.47672193       -29972.548    -1.000
   4   3s1/2  1/2  -1   3      -4.50192602        29996.916     1.000
                                                     24.368    -0.000

   4   3p3/2 -3/2  -2  13      -2.36965352        -4289.763    -1.000
   4   3p3/2 -1/2  -2   4      -2.37628129        -1202.235    -0.569
   4   3p1/2 -1/2   1   5      -2.46443582        -7808.124     0.569
   4   3p3/2  1/2  -2   4      -2.38410711         2000.293     0.014
   4   3p1/2  1/2   1   4      -2.45657461         7004.561    -0.014
   4   3p3/2  3/2  -2   3      -2.39418828         4295.289     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -36.417
                                      (S)           -36.587
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002850

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41590065      -345277.111    -0.997
   5   1s1/2  1/2  -1   2    -109.41583094       345277.213     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.76192149       -23358.415    -1.000
   5   2s1/2  1/2  -1   3      -6.76183733        23358.412     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97403073        -3549.115    -1.000
   5   2p3/2 -1/2  -2   4      -3.97399698        -1186.143    -0.330
   5   2p1/2 -1/2   1   5      -4.00633893        -6010.951     0.330
   5   2p3/2  1/2  -2   3      -3.97396330         1179.966     0.336
   5   2p1/2  1/2   1   3      -4.00637259         6017.114    -0.336
   5   2p3/2  3/2  -2   3      -3.97392969         3549.129     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.099
                                      (S)             0.099
  *********************************************************


          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    -355.66660966     -1761362.365    -0.992
   6   1s1/2  1/2  -1   2    -355.66658663      1761362.426     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.17023701      -154146.135    -0.999
   6   2s1/2  1/2  -1   3     -38.16985051       154148.124     0.999
                                                      1.990    -0.000

   6   2p3/2 -3/2  -2  10     -31.30396965       -25850.016    -0.998
   6   2p3/2 -1/2  -2   3     -31.30386519        -8622.079    -0.332
   6   2p1/2 -1/2   1   5     -31.72682956       -45069.330     0.331
   6   2p3/2  1/2  -2   3     -31.30376078         8611.389     0.333
   6   2p1/2  1/2   1   3     -31.72693210        45079.680    -0.333
   6   2p3/2  3/2  -2   3     -31.30365642        25850.353     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39339037       -21268.325    -1.000
   6   3s1/2  1/2  -1   3      -3.39225420        21268.143     1.000
                                                     -0.182     0.000

   6   3p3/2 -3/2  -2  15      -1.65944369        -2976.630    -1.000
   6   3p3/2 -1/2  -2   4      -1.65906088        -1012.432    -0.312
   6   3p1/2 -1/2   1   5      -1.70699521        -5184.444     0.312
   6   3p3/2  1/2  -2   3      -1.65868409          973.305     0.354
   6   3p1/2  1/2   1   3      -1.70737234         5223.605    -0.354
   6   3p3/2  3/2  -2   3      -1.65831304         2976.586     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.856
                                      (S)             1.869
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000830

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07768030     -2023743.124    -0.991
   7   1s1/2  1/2  -1   2    -392.07764968      2023743.281     0.991
                                                      0.157    -0.000

   7   2s1/2 -1/2  -1   7     -43.02394711      -180178.148    -0.998
   7   2s1/2  1/2  -1   3     -43.02310200       180182.641     0.998
                                                      4.494    -0.000

   7   2p3/2 -3/2  -2   9     -35.62914707       -30280.660    -0.998
   7   2p3/2 -1/2  -2   3     -35.62892201       -10104.668    -0.332
   7   2p1/2 -1/2   1   5     -36.14908594       -53011.439     0.331
   7   2p3/2  1/2  -2   3     -35.62869713        10082.733     0.334
   7   2p1/2  1/2   1   3     -36.14930639        53032.605    -0.333
   7   2p3/2  3/2  -2   3     -35.62847244        30281.419     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95630379       -25434.556    -1.000
   7   3s1/2  1/2  -1   3      -3.95409570        25433.320     1.000
                                                     -1.236     0.000

   7   3p3/2 -3/2  -2  14      -2.03715197        -3609.473    -1.000
   7   3p3/2 -1/2  -2   4      -2.03641086        -1240.703    -0.301
   7   3p1/2 -1/2   1   5      -2.09734778        -6301.776     0.301
   7   3p3/2  1/2  -2   4      -2.03568738         1169.190     0.364
   7   3p1/2  1/2   1   4      -2.09807305         6373.562    -0.364
   7   3p3/2  3/2  -2   3      -2.03498034         3609.193     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.397
                                      (S)             3.414
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000602

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.26209278     -2312185.094    -0.990
   8   1s1/2  1/2  -1   2    -430.26217547      2312182.865     0.990
                                                     -2.229     0.000

   8   2s1/2 -1/2  -1   7     -48.08261147      -209191.270    -0.998
   8   2s1/2  1/2  -1   3     -48.09543621       209120.150     0.998
                                                    -71.120     0.000

   8   2p3/2 -3/2  -2   9     -40.14096494       -35202.495    -0.998
   8   2p3/2 -1/2  -2   4     -40.14428297       -11579.700    -0.346
   8   2p1/2 -1/2   1   5     -40.78145828       -62046.767     0.345
   8   2p3/2  1/2  -2   3     -40.14763508        11891.908     0.319
   8   2p1/2  1/2   1   3     -40.77817998        61746.754    -0.318
   8   2p3/2  3/2  -2   3     -40.15102238        35190.481     0.998
                                                      0.182     0.000

   8   3s1/2 -1/2  -1  11      -4.48743526       -29981.072    -1.000
   8   3s1/2  1/2  -1   3      -4.51776057        30010.238     1.000
                                                     29.165    -0.000

   8   3p3/2 -3/2  -2  14      -2.37971482        -4292.441    -1.000
   8   3p3/2 -1/2  -2   4      -2.38737254        -1187.119    -0.606
   8   3p1/2 -1/2   1   5      -2.47854086        -7830.226     0.605
   8   3p3/2  1/2  -2   4      -2.39661776         2157.910    -0.054
   8   3p1/2  1/2   1   4      -2.46925345         6852.849     0.054
   8   3p3/2  3/2  -2   3      -2.40924691         4299.041     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -43.988
                                      (S)           -44.184
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002747


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0329242936
                  INT       -0.0329242936     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008404406
                  INT       -0.0008404406     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000119340
                  INT        0.0000119340     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191898910
                  INT       -0.0191898910     RAT   1.0000000000
 IT   2  spin     DNS        0.0000887560
                  INT        0.0000887560     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003892574
                  INT       -0.0003892574     RAT   1.0000000000
 IT   3  charge   DNS        0.0052939720
                  INT        0.0052939720     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034099085
                  INT       -0.0034099085     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0001023978
                  INT       -0.0001023978     RAT   1.0000000000
 IT   4  charge   DNS        0.0157907965
                  INT        0.0157907965     RAT   1.0000000000
 IT   4  spin     DNS       -0.0047194367
                  INT       -0.0047194367     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001742762
                  INT        0.0001742762     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332760845
                  INT       -0.0332760845     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005801248
                  INT       -0.0005801248     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000209496
                  INT       -0.0000209496     RAT   1.0000000000
 IT   6  charge   DNS       -0.0522614696
                  INT       -0.0522614696     RAT   1.0000000000
 IT   6  spin     DNS       -0.0034422574
                  INT       -0.0034422574     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000821533
                  INT       -0.0000821533     RAT   1.0000000000
 IT   7  charge   DNS       -0.0485022000
                  INT       -0.0485022000     RAT   1.0000000000
 IT   7  spin     DNS       -0.0058114724
                  INT       -0.0058114724     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000525949
                  INT       -0.0000525949     RAT   1.0000000000
 IT   8  charge   DNS       -0.0347415158
                  INT       -0.0347415158     RAT   1.0000000000
 IT   8  spin     DNS        0.0023638859
                  INT        0.0023638859     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0007160279
                  INT       -0.0007160279     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9957453005
 <SCF>:     TOTDOSEF    29.1958449086  TOTDOSEFX   29.1958449086

 <CHRDNS>:  TOTNOS       8.9957453005  DQ          -0.0042546995
 <CHRDNS>:  TOTDOS      29.1958449086  TOTDOSX     29.1958449086


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00425470 els.
 E_F CORRECTION      0.00014573
 NEW FERMI ENERGY    0.70035854


  33 E= 0.7004 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1149   1.0472    0.0007  -0.0017  -0.00000  0.00000    -4.47 s      0.12
  p    1.4910   1.5239   -0.0445  -0.0070   0.00118 -0.00000     0.03 ns     0.00
  d    1.4093   0.3177    0.0169   0.0012  -0.00400 -0.00005    -0.01 cor    0.12
  f    0.3659   0.0595   -0.0015   0.0005  -0.00084  0.00002   -0.01
 sum   3.3810   2.9483   -0.0284  -0.0069  -0.00366 -0.00003    -4.46 v+c   -4.33
 E_band         1.28403815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5647   -0.0031  -0.0018   0.00000  0.00000    -9.10 s      0.89
  p    2.5503   0.6605   -0.2107  -0.0009   0.00114 -0.00008    -0.09 ns    -0.01
  d   17.4570   2.6136   -0.8594  -0.0166   0.04951 -0.00137    -0.23 cor    0.89
  f    0.3712   0.0667   -0.0020   0.0005  -0.00060  0.00003   -0.01
 sum  20.5273   3.9054   -1.0752  -0.0189   0.05005 -0.00142    -9.43 v+c   -8.54
 E_band         2.23262398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1442   0.6075   -0.0025  -0.0021   0.00000  0.00000   -10.32 s      2.59
  p    2.3608   0.7261   -0.1849  -0.0022   0.00146 -0.00006    -0.05 ns    -0.01
  d   17.1208   3.5992   -0.6857  -0.0446   0.06483 -0.00015     0.11 cor    2.57
  f    0.3583   0.0633   -0.0019   0.0005  -0.00063  0.00003   -0.01
 sum  19.9840   4.9961   -0.8751  -0.0485   0.06566 -0.00018   -10.26 v+c   -7.69
 E_band         2.88123077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1435   0.6412   -0.0031   0.0019   0.00000 -0.00000    13.69 s    -36.59
  p    2.2901   0.7688   -0.1875   0.0038   0.00178 -0.00011    -0.16 ns     0.17
  d   15.4199   4.5952   -1.6608   0.2231   0.13246 -0.00224    -1.75 cor  -36.42
  f    0.3459   0.0605   -0.0008   0.0006  -0.00058  0.00003   -0.01
 sum  18.1994   6.0657   -1.8522   0.2294   0.13365 -0.00231    11.77 v+c  -24.64
 E_band         3.50609169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2407   1.0405    0.0087  -0.0018  -0.00000  0.00000    -5.00 s      0.10
  p    1.4070   1.5448   -0.0327  -0.0064   0.00052  0.00000     0.03 ns     0.00
  d    1.8730   0.3750   -0.0913   0.0018  -0.00623 -0.00018    -0.02 cor    0.10
  f    0.3233   0.0630   -0.0173   0.0006  -0.00149 -0.00000   -0.01
 sum   3.8440   3.0234   -0.1326  -0.0059  -0.00720 -0.00018    -5.00 v+c   -4.90
 E_band         1.26629336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2079   0.5519    0.0008  -0.0016  -0.00000  0.00000    -7.76 s      1.87
  p    1.9159   0.7307   -0.1327  -0.0016   0.00084 -0.00003    -0.01 ns    -0.01
  d   11.4336   2.6020   -0.3285  -0.0296   0.01154 -0.00060    -0.05 cor    1.86
  f    0.3526   0.0689   -0.0184   0.0006  -0.00157 -0.00000   -0.01
 sum  13.9101   3.9536   -0.4789  -0.0322   0.01080 -0.00063    -7.82 v+c   -5.97
 E_band         2.16911290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2112   0.5917    0.0015  -0.0019  -0.00000  0.00000    -9.09 s      3.41
  p    1.8297   0.7872   -0.1183  -0.0025   0.00081 -0.00002     0.01 ns    -0.02
  d   16.4387   3.5893   -0.1081  -0.0569   0.00304 -0.00008     0.16 cor    3.40
  f    0.3382   0.0658   -0.0179   0.0006  -0.00152 -0.00000   -0.01
 sum  18.8178   5.0340   -0.2428  -0.0606   0.00233 -0.00010    -8.93 v+c   -5.53
 E_band         2.80650220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.6203    0.0014   0.0031  -0.00000 -0.00000    18.67 s    -44.18
  p    1.8171   0.8191   -0.1232   0.0048   0.00098 -0.00007    -0.13 ns     0.20
  d   21.5400   4.5929    0.9129   0.3656   0.12877 -0.00619    -3.94 cor  -43.99
  f    0.3249   0.0629   -0.0164   0.0008  -0.00145  0.00000   -0.01
 sum  23.8993   6.0952    0.7747   0.3742   0.12830 -0.00626    14.58 v+c  -29.41
 E_band         3.44594262 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.1958   9.0000             0.1015           -0.00252
 E_band         4.88825870 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.948340108999075     
 <SCF>:   QEL    21.905436515742341     
 <SCF>:   QEL    22.996144364263873     
 <SCF>:   QEL    24.065728033496693     
 <SCF>:   QEL    13.023380848660734     
 <SCF>:   QEL    21.953553466177574     
 <SCF>:   QEL    23.033965210853051     
 <SCF>:   QEL    24.095159377938238     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94834  -0.05166   0.00000    1  -0.01297   0.00909
       2   721  22  21.90544  -0.09456   0.00000    1  -0.01297   0.00909
       3   721  23  22.99614  -0.00386  -0.00000    1  -0.01297   0.00909
       4   721  24  24.06573   0.06573   0.00000    1  -0.01297   0.00909
       5   721  13  13.02338   0.02338  -0.00000    2   0.01297  -0.00909
       6   721  22  21.95355  -0.04645  -0.00000    2   0.01297  -0.00909
       7   721  23  23.03397   0.03397  -0.00000    2   0.01297  -0.00909
       8   721  24  24.09516   0.09516   0.00000    2   0.01297  -0.00909

     total energy       -3090.30274141

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750983
 *******************************************************************************

     rms-error for type  1:  V =  1.6566D-01     B =  8.5886D-04
     rms-error for type  2:  V =  1.7499D-01     B =  1.8076D-03
     rms-error for type  3:  V =  1.4298D-01     B =  3.7365D-03
     rms-error for type  4:  V =  5.6776D-02     B =  2.5781D-02
     rms-error for type  5:  V =  1.0104D-01     B =  8.0808D-04
     rms-error for type  6:  V =  1.3011D-01     B =  2.8693D-03
     rms-error for type  7:  V =  1.4505D-02     B =  4.6049D-03
     rms-error for type  8:  V =  2.2506D-01     B =  1.6451D-02
     iter.  14     average:  V =  2.2506D-01     B =  2.5781D-02

     execution time for last iteration        13.365 sec


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


 *******************************************************************************
  14 ERR 0.225E+00 0.258E-01 EF  0.70036  0.00015 D  29.196 M   0.1015  -0.0025
     ETOT      -3090.30274141    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.381604     2     2    core     -
          Al     1  13   2  s  1/2      -6.737282     2     4    core     -
          Al     1  13   2  p  1/2      -3.981276
          Al     1  13   2  p  3/2      -3.948942     6    10    core     -

          Ti     2  22   1  s  1/2    -355.634743     2     2    core     -
          Ti     2  22   2  s  1/2     -38.136886     2     4    core     -
          Ti     2  22   2  p  1/2     -31.693831
          Ti     2  22   2  p  3/2     -31.270760     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367656     2    12    core     -
          Ti     2  22   3  p  1/2      -1.683878
          Ti     2  22   3  p  3/2      -1.635768     6    18    core     -

          V      3  23   1  s  1/2    -392.049122     2     2    core     -
          V      3  23   2  s  1/2     -42.994991     2     4    core     -
          V      3  23   2  p  1/2     -36.120647
          V      3  23   2  p  3/2     -35.600264     6    10    core     -
          V      3  23   3  s  1/2      -3.931919     2    12    core     -
          V      3  23   3  p  1/2      -2.075689
          V      3  23   3  p  3/2      -2.014214     6    18    core     -

          Cr     4  24   1  s  1/2    -430.240287     2     2    core     -
          Cr     4  24   2  s  1/2     -48.070728     2     4    core     -
          Cr     4  24   2  p  1/2     -40.761058
          Cr     4  24   2  p  3/2     -40.127301     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488938     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458439
          Cr     4  24   3  p  3/2      -2.381610     6    18    core     -

          Al     5  13   1  s  1/2    -109.414394     2     2    core     -
          Al     5  13   2  s  1/2      -6.762581     2     4    core     -
          Al     5  13   2  p  1/2      -4.006848
          Al     5  13   2  p  3/2      -3.974476     6    10    core     -

          Ti     6  22   1  s  1/2    -355.662467     2     2    core     -
          Ti     6  22   2  s  1/2     -38.167821     2     4    core     -
          Ti     6  22   2  p  1/2     -31.724412
          Ti     6  22   2  p  3/2     -31.301361     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392184     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706559
          Ti     6  22   3  p  3/2      -1.658266     6    18    core     -

          V      7  23   1  s  1/2    -392.072712     2     2    core     -
          V      7  23   2  s  1/2     -43.020750     2     4    core     -
          V      7  23   2  p  1/2     -36.146127
          V      7  23   2  p  3/2     -35.625761     6    10    core     -
          V      7  23   3  s  1/2      -3.954698     2    12    core     -
          V      7  23   3  p  1/2      -2.097236
          V      7  23   3  p  3/2      -2.035622     6    18    core     -

          Cr     8  24   1  s  1/2    -430.252463     2     2    core     -
          Cr     8  24   2  s  1/2     -48.083413     2     4    core     -
          Cr     8  24   2  p  1/2     -40.773609
          Cr     8  24   2  p  3/2     -40.139862     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502269     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471157
          Cr     8  24   3  p  3/2      -2.394258     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38164205      -345272.271    -0.997
   1   1s1/2  1/2  -1   2    -109.38156648       345272.406     0.997
                                                      0.135    -0.000

   1   2s1/2 -1/2  -1  12      -6.73732800       -23341.052    -1.000
   1   2s1/2  1/2  -1   3      -6.73723604        23341.046     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.94899770        -3544.947    -1.000
   1   2p3/2 -1/2  -2   4      -3.94896050        -1185.072    -0.330
   1   2p1/2 -1/2   1   5      -3.98125787        -6003.632     0.330
   1   2p3/2  1/2  -2   3      -3.94892339         1178.265     0.336
   1   2p1/2  1/2   1   3      -3.98129496         6010.424    -0.336
   1   2p3/2  3/2  -2   3      -3.94888636         3544.962     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63475482     -1761363.927    -0.992
   2   1s1/2  1/2  -1   2    -355.63473119      1761363.947     0.992
                                                      0.020    -0.000

   2   2s1/2 -1/2  -1   8     -38.13699927      -154145.832    -0.999
   2   2s1/2  1/2  -1   3     -38.13677324       154146.944     0.999
                                                      1.112    -0.000

   2   2p3/2 -3/2  -2  10     -31.27085297       -25850.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.27079102        -8619.946    -0.332
   2   2p1/2 -1/2   1   5     -31.69380083       -45071.695     0.332
   2   2p3/2  1/2  -2   3     -31.27072908         8613.603     0.333
   2   2p1/2  1/2   1   3     -31.69386174        45077.848    -0.332
   2   2p3/2  3/2  -2   3     -31.27066715        25850.412     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36798161       -21227.400    -1.000
   2   3s1/2  1/2  -1   3      -3.36732995        21227.251     1.000
                                                     -0.148     0.000

   2   3p3/2 -3/2  -2  14      -1.63609179        -2967.249    -1.000
   2   3p3/2 -1/2  -2   4      -1.63587368        -1000.527    -0.321
   2   3p1/2 -1/2   1   5      -1.68377129        -5177.239     0.321
   2   3p3/2  1/2  -2   3      -1.63565753          978.070     0.345
   2   3p1/2  1/2   1   3      -1.68398766         5199.719    -0.345
   2   3p3/2  3/2  -2   3      -1.63544331         2967.220     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.976
                                      (S)             0.984
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04913877     -2023742.775    -0.991
   3   1s1/2  1/2  -1   2    -392.04910614      2023742.905     0.991
                                                      0.130    -0.000

   3   2s1/2 -1/2  -1   7     -42.99534245      -180177.168    -0.998
   3   2s1/2  1/2  -1   3     -42.99464001       180180.871     0.998
                                                      3.702    -0.000

   3   2p3/2 -3/2  -2   9     -35.60054505       -30280.545    -0.998
   3   2p3/2 -1/2  -2   3     -35.60035728       -10102.785    -0.332
   3   2p1/2 -1/2   1   5     -36.12055489       -53012.893     0.331
   3   2p3/2  1/2  -2   3     -35.60016965        10084.482     0.334
   3   2p1/2  1/2   1   3     -36.12073889        53030.562    -0.333
   3   2p3/2  3/2  -2   3     -35.59998215        30281.170     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.93283969       -25403.268    -1.000
   3   3s1/2  1/2  -1   3      -3.93099878        25402.277     1.000
                                                     -0.991     0.000

   3   3p3/2 -3/2  -2  14      -2.01512105        -3601.946    -1.000
   3   3p3/2 -1/2  -2   4      -2.01450465        -1231.757    -0.307
   3   3p1/2 -1/2   1   5      -2.07539823        -6295.491     0.306
   3   3p3/2  1/2  -2   4      -2.01390052         1172.034     0.359
   3   3p1/2  1/2   1   4      -2.07600378         6355.425    -0.359
   3   3p3/2  3/2  -2   3      -2.01330794         3601.727     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.826
                                      (S)             2.841
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000635

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24026483     -2312178.821    -0.990
   4   1s1/2  1/2  -1   2    -430.24030930      2312177.120     0.990
                                                     -1.700     0.000

   4   2s1/2 -1/2  -1   7     -48.06569270      -209176.242    -0.998
   4   2s1/2  1/2  -1   3     -48.07576350       209120.193     0.998
                                                    -56.049     0.000

   4   2p3/2 -3/2  -2   9     -40.12335686       -35199.530    -0.998
   4   2p3/2 -1/2  -2   4     -40.12596549       -11611.390    -0.343
   4   2p1/2 -1/2   1   5     -40.76236543       -62012.854     0.342
   4   2p3/2  1/2  -2   3     -40.12859518        11856.289     0.322
   4   2p1/2  1/2   1   3     -40.75979393        61777.565    -0.321
   4   2p3/2  3/2  -2   3     -40.13124643        35190.064     0.998
                                                      0.143     0.000

   4   3s1/2 -1/2  -1  11      -4.47702736       -29964.639    -1.000
   4   3s1/2  1/2  -1   3      -4.50084892        29987.997     1.000
                                                     23.358    -0.000

   4   3p3/2 -3/2  -2  13      -2.37002091        -4288.341    -1.000
   4   3p3/2 -1/2  -2   4      -2.37635321        -1207.518    -0.559
   4   3p1/2 -1/2   1   5      -2.46371432        -7799.479     0.559
   4   3p3/2  1/2  -2   4      -2.38378061         1959.296     0.033
   4   3p1/2  1/2   1   4      -2.45625304         7042.424    -0.033
   4   3p3/2  3/2  -2   3      -2.39320070         4293.635     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -34.231
                                      (S)           -34.391
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002690

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41443011      -345276.471    -0.997
   5   1s1/2  1/2  -1   2    -109.41435797       345276.578     0.997
                                                      0.107    -0.000

   5   2s1/2 -1/2  -1  12      -6.76262497       -23356.890    -1.000
   5   2s1/2  1/2  -1   3      -6.76253801        23356.887     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97452863        -3548.718    -1.000
   5   2p3/2 -1/2  -2   4      -3.97449372        -1186.118    -0.330
   5   2p1/2 -1/2   1   5      -4.00683030        -6010.167     0.330
   5   2p3/2  1/2  -2   3      -3.97445887         1179.728     0.336
   5   2p1/2  1/2   1   3      -4.00686512         6016.542    -0.336
   5   2p3/2  3/2  -2   3      -3.97442411         3548.732     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.104
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.66247837     -1761360.410    -0.992
   6   1s1/2  1/2  -1   2    -355.66245569      1761360.471     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16802749      -154142.316    -0.999
   6   2s1/2  1/2  -1   3     -38.16761367       154144.457     0.999
                                                      2.141    -0.000

   6   2p3/2 -3/2  -2  10     -31.30152797       -25849.131    -0.998
   6   2p3/2 -1/2  -2   3     -31.30141636        -8622.155    -0.332
   6   2p1/2 -1/2   1   5     -31.72435773       -45067.467     0.331
   6   2p3/2  1/2  -2   3     -31.30130481         8610.734     0.333
   6   2p1/2  1/2   1   3     -31.72446728        45078.521    -0.333
   6   2p3/2  3/2  -2   3     -31.30119332        25849.495     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39279233       -21266.324    -1.000
   6   3s1/2  1/2  -1   3      -3.39157642        21266.123     1.000
                                                     -0.201     0.000

   6   3p3/2 -3/2  -2  15      -1.65887085        -2976.259    -1.000
   6   3p3/2 -1/2  -2   4      -1.65846087        -1013.770    -0.311
   6   3p1/2 -1/2   1   5      -1.70636416        -5182.323     0.311
   6   3p3/2  1/2  -2   4      -1.65805779          971.910     0.355
   6   3p1/2  1/2   1   4      -1.70676761         5224.222    -0.355
   6   3p3/2  3/2  -2   3      -1.65766128         2976.210     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.986
                                      (S)             2.000
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000884

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.07272774     -2023740.828    -0.991
   7   1s1/2  1/2  -1   2    -392.07269695      2023740.994     0.991
                                                      0.166    -0.000

   7   2s1/2 -1/2  -1   7     -43.02121318      -180173.121    -0.998
   7   2s1/2  1/2  -1   3     -43.02028666       180178.063     0.998
                                                      4.942    -0.000

   7   2p3/2 -3/2  -2   9     -35.62613075       -30279.539    -0.998
   7   2p3/2 -1/2  -2   3     -35.62588432       -10105.351    -0.331
   7   2p1/2 -1/2   1   5     -36.14600652       -53008.554     0.331
   7   2p3/2  1/2  -2   3     -35.62563812        10081.337     0.334
   7   2p1/2  1/2   1   3     -36.14624785        53031.722    -0.333
   7   2p3/2  3/2  -2   3     -35.62539214        30280.375     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95590594       -25430.776    -1.000
   7   3s1/2  1/2  -1   3      -3.95348913        25429.394     1.000
                                                     -1.382     0.000

   7   3p3/2 -3/2  -2  14      -2.03681023        -3608.749    -1.000
   7   3p3/2 -1/2  -2   4      -2.03599766        -1244.183    -0.298
   7   3p1/2 -1/2   1   5      -2.09686014        -6296.733     0.298
   7   3p3/2  1/2  -2   4      -2.03520627         1165.939     0.367
   7   3p1/2  1/2   1   4      -2.09765354         6375.284    -0.367
   7   3p3/2  3/2  -2   3      -2.03443448         3608.435     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.707
                                      (S)             3.726
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000654

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.25242625     -2312179.912    -0.990
   8   1s1/2  1/2  -1   2    -430.25249962      2312177.752     0.990
                                                     -2.160     0.000

   8   2s1/2 -1/2  -1   7     -48.07713295      -209180.229    -0.998
   8   2s1/2  1/2  -1   3     -48.08969406       209110.501     0.998
                                                    -69.727     0.000

   8   2p3/2 -3/2  -2   9     -40.13493865       -35200.171    -0.998
   8   2p3/2 -1/2  -2   4     -40.13818814       -11582.072    -0.346
   8   2p1/2 -1/2   1   5     -40.77524749       -62039.943     0.345
   8   2p3/2  1/2  -2   3     -40.14147032        11887.764     0.319
   8   2p1/2  1/2   1   3     -40.77203768        61746.207    -0.318
   8   2p3/2  3/2  -2   3     -40.14478621        35188.392     0.998
                                                      0.178     0.000

   8   3s1/2 -1/2  -1  11      -4.48743953       -29972.030    -1.000
   8   3s1/2  1/2  -1   3      -4.51709818        30000.914     1.000
                                                     28.884    -0.000

   8   3p3/2 -3/2  -2  14      -2.37982238        -4290.745    -1.000
   8   3p3/2 -1/2  -2   4      -2.38734873        -1188.293    -0.601
   8   3p1/2 -1/2   1   5      -2.47808826        -7825.389     0.601
   8   3p3/2  1/2  -2   4      -2.39641100         2136.127    -0.045
   8   3p1/2  1/2   1   4      -2.46898425         6871.032     0.046
   8   3p3/2  3/2  -2   3      -2.40869514         4297.280     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -42.814
                                      (S)           -43.004
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002679


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0329819068
                  INT       -0.0329819068     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007961536
                  INT       -0.0007961536     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000113479
                  INT        0.0000113479     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192504472
                  INT       -0.0192504472     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000462183
                  INT       -0.0000462183     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003689561
                  INT       -0.0003689561     RAT   1.0000000000
 IT   3  charge   DNS        0.0052098980
                  INT        0.0052098980     RAT   1.0000000000
 IT   3  spin     DNS       -0.0034314667
                  INT       -0.0034314667     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000920195
                  INT       -0.0000920195     RAT   1.0000000000
 IT   4  charge   DNS        0.0158253524
                  INT        0.0158253524     RAT   1.0000000000
 IT   4  spin     DNS       -0.0046085403
                  INT       -0.0046085403     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001676084
                  INT        0.0001676084     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333010311
                  INT       -0.0333010311     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005603741
                  INT       -0.0005603741     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000201286
                  INT       -0.0000201286     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523361469
                  INT       -0.0523361469     RAT   1.0000000000
 IT   6  spin     DNS       -0.0032920700
                  INT       -0.0032920700     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000778785
                  INT       -0.0000778785     RAT   1.0000000000
 IT   7  charge   DNS       -0.0485470412
                  INT       -0.0485470412     RAT   1.0000000000
 IT   7  spin     DNS       -0.0055383675
                  INT       -0.0055383675     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000494265
                  INT       -0.0000494265     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346050144
                  INT       -0.0346050144     RAT   1.0000000000
 IT   8  spin     DNS        0.0025907168
                  INT        0.0025907168     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006971059
                  INT       -0.0006971059     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9963000803
 <SCF>:     TOTDOSEF    29.1784614736  TOTDOSEFX   29.1784614736

 <CHRDNS>:  TOTNOS       8.9963000803  DQ          -0.0036999197
 <CHRDNS>:  TOTDOS      29.1784614736  TOTDOSX     29.1784614736


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00369992 els.
 E_F CORRECTION      0.00012680
 NEW FERMI ENERGY    0.70048534


  33 E= 0.7005 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1149   1.0489    0.0009  -0.0016  -0.00000  0.00000    -4.26 s      0.13
  p    1.4872   1.5276   -0.0395  -0.0068   0.00114 -0.00000     0.03 ns     0.00
  d    1.4124   0.3184    0.0176   0.0012  -0.00389 -0.00005    -0.01 cor    0.13
  f    0.3660   0.0596   -0.0011   0.0005  -0.00083  0.00002   -0.01
 sum   3.3806   2.9544   -0.0221  -0.0067  -0.00357 -0.00003    -4.25 v+c   -4.12
 E_band         1.28569237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1490   0.5644   -0.0027  -0.0018   0.00000  0.00000    -8.76 s      0.98
  p    2.5459   0.6600   -0.1981  -0.0010   0.00112 -0.00008    -0.09 ns    -0.01
  d   17.4682   2.6140   -0.8358  -0.0170   0.04892 -0.00129    -0.21 cor    0.98
  f    0.3708   0.0666   -0.0016   0.0004  -0.00060  0.00003   -0.01
 sum  20.5340   3.9050   -1.0382  -0.0194   0.04945 -0.00134    -9.07 v+c   -8.09
 E_band         2.23292857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1443   0.6072   -0.0022  -0.0020   0.00000  0.00000   -10.08 s      2.84
  p    2.3573   0.7256   -0.1732  -0.0023   0.00142 -0.00006    -0.04 ns    -0.02
  d   17.1432   3.5973   -0.6421  -0.0455   0.06165 -0.00008     0.13 cor    2.83
  f    0.3580   0.0633   -0.0015   0.0004  -0.00063  0.00003   -0.01
 sum  20.0029   4.9934   -0.8189  -0.0494   0.06244 -0.00012   -10.00 v+c   -7.17
 E_band         2.88036665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1436   0.6410   -0.0027   0.0018   0.00000 -0.00000    12.68 s    -34.39
  p    2.2866   0.7684   -0.1753   0.0034   0.00171 -0.00011    -0.15 ns     0.16
  d   15.4107   4.5946   -1.5547   0.2096   0.12556 -0.00210    -1.64 cor  -34.23
  f    0.3456   0.0605   -0.0005   0.0006  -0.00058  0.00003   -0.01
 sum  18.1866   6.0644   -1.7332   0.2154   0.12669 -0.00218    10.88 v+c  -23.35
 E_band         3.50633491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2412   1.0400    0.0086  -0.0017  -0.00000  0.00000    -4.69 s      0.10
  p    1.4079   1.5435   -0.0290  -0.0061   0.00050  0.00000     0.03 ns     0.00
  d    1.8717   0.3750   -0.0865   0.0016  -0.00585 -0.00017    -0.02 cor    0.10
  f    0.3231   0.0630   -0.0162   0.0005  -0.00142 -0.00000   -0.01
 sum   3.8439   3.0216   -0.1231  -0.0057  -0.00677 -0.00017    -4.69 v+c   -4.59
 E_band         1.26588219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2081   0.5517    0.0011  -0.0015  -0.00000  0.00000    -7.48 s      2.00
  p    1.9127   0.7305   -0.1235  -0.0017   0.00078 -0.00002    -0.01 ns    -0.01
  d   11.4192   2.5969   -0.2993  -0.0289   0.01076 -0.00055    -0.04 cor    1.99
  f    0.3525   0.0689   -0.0173   0.0005  -0.00149 -0.00000   -0.01
 sum  13.8925   3.9480   -0.4390  -0.0316   0.01005 -0.00058    -7.53 v+c   -5.55
 E_band         2.16601163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2114   0.5917    0.0018  -0.0018  -0.00000  0.00000    -8.88 s      3.73
  p    1.8262   0.7874   -0.1097  -0.0025   0.00075 -0.00002     0.01 ns    -0.02
  d   16.4285   3.5869   -0.0869  -0.0568   0.00256 -0.00001     0.18 cor    3.71
  f    0.3382   0.0659   -0.0168   0.0005  -0.00144 -0.00000   -0.01
 sum  18.8043   5.0318   -0.2116  -0.0606   0.00187 -0.00003    -8.70 v+c   -5.00
 E_band         2.80525772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7005 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2175   0.6204    0.0017   0.0030  -0.00000 -0.00000    18.31 s    -43.00
  p    1.8134   0.8195   -0.1144   0.0046   0.00092 -0.00007    -0.13 ns     0.19
  d   21.5146   4.5980    0.9006   0.3586   0.12740 -0.00600    -3.83 cor  -42.81
  f    0.3249   0.0630   -0.0154   0.0007  -0.00138  0.00000   -0.01
 sum  23.8704   6.1009    0.7724   0.3669   0.12694 -0.00606    14.34 v+c  -28.47
 E_band         3.44921632 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.1785   9.0000             0.0962           -0.00238
 E_band         4.88794671 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.954447866707827     
 <SCF>:   QEL    21.904988641730206     
 <SCF>:   QEL    22.993393153182293     
 <SCF>:   QEL    24.064418065192811     
 <SCF>:   QEL    13.021578871370016     
 <SCF>:   QEL    21.947995936787834     
 <SCF>:   QEL    23.031810409083377     
 <SCF>:   QEL    24.100893208931510     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95445  -0.04555   0.00000    1  -0.01118   0.00783
       2   721  22  21.90499  -0.09501   0.00000    1  -0.01118   0.00783
       3   721  23  22.99339  -0.00661  -0.00000    1  -0.01118   0.00783
       4   721  24  24.06442   0.06442   0.00000    1  -0.01118   0.00783
       5   721  13  13.02158   0.02158  -0.00000    2   0.01118  -0.00783
       6   721  22  21.94800  -0.05200   0.00000    2   0.01118  -0.00783
       7   721  23  23.03181   0.03181  -0.00000    2   0.01118  -0.00783
       8   721  24  24.10089   0.10089   0.00000    2   0.01118  -0.00783

     total energy       -3090.30291799

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751021
 *******************************************************************************

     rms-error for type  1:  V =  1.0266D-01     B =  6.1158D-04
     rms-error for type  2:  V =  1.4553D-01     B =  1.7768D-03
     rms-error for type  3:  V =  8.7595D-02     B =  3.4191D-03
     rms-error for type  4:  V =  2.1615D-02     B =  2.3829D-02
     rms-error for type  5:  V =  8.8600D-02     B =  6.9596D-04
     rms-error for type  6:  V =  7.7790D-02     B =  2.3938D-03
     rms-error for type  7:  V =  1.5550D-02     B =  3.9552D-03
     rms-error for type  8:  V =  1.3314D-01     B =  1.5029D-02
     iter.  15     average:  V =  1.4553D-01     B =  2.3829D-02

     execution time for last iteration        13.355 sec


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


 *******************************************************************************
  15 ERR 0.146E+00 0.238E-01 EF  0.70049  0.00013 D  29.178 M   0.0962  -0.0024
     ETOT      -3090.30291799    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.635

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385381     2     2    core     -
          Al     1  13   2  s  1/2      -6.743798     2     4    core     -
          Al     1  13   2  p  1/2      -3.987485
          Al     1  13   2  p  3/2      -3.955154     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627558     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133349     2     4    core     -
          Ti     2  22   2  p  1/2     -31.689833
          Ti     2  22   2  p  3/2     -31.266792     6    10    core     -
          Ti     2  22   3  s  1/2      -3.366781     2    12    core     -
          Ti     2  22   3  p  1/2      -1.682986
          Ti     2  22   3  p  3/2      -1.634882     6    18    core     -

          V      3  23   1  s  1/2    -392.039308     2     2    core     -
          V      3  23   2  s  1/2     -42.989587     2     4    core     -
          V      3  23   2  p  1/2     -36.114653
          V      3  23   2  p  3/2     -35.594312     6    10    core     -
          V      3  23   3  s  1/2      -3.930889     2    12    core     -
          V      3  23   3  p  1/2      -2.074714
          V      3  23   3  p  3/2      -2.013261     6    18    core     -

          Cr     4  24   1  s  1/2    -430.221738     2     2    core     -
          Cr     4  24   2  s  1/2     -48.059723     2     4    core     -
          Cr     4  24   2  p  1/2     -40.749003
          Cr     4  24   2  p  3/2     -40.115328     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487805     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457441
          Cr     4  24   3  p  3/2      -2.380671     6    18    core     -

          Al     5  13   1  s  1/2    -109.410437     2     2    core     -
          Al     5  13   2  s  1/2      -6.762564     2     4    core     -
          Al     5  13   2  p  1/2      -4.006455
          Al     5  13   2  p  3/2      -3.974092     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654467     2     2    core     -
          Ti     6  22   2  s  1/2     -38.163172     2     4    core     -
          Ti     6  22   2  p  1/2     -31.719329
          Ti     6  22   2  p  3/2     -31.296305     6    10    core     -
          Ti     6  22   3  s  1/2      -3.390655     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705097
          Ti     6  22   3  p  3/2      -1.656819     6    18    core     -

          V      7  23   1  s  1/2    -392.063281     2     2    core     -
          V      7  23   2  s  1/2     -43.015111     2     4    core     -
          V      7  23   2  p  1/2     -36.139970
          V      7  23   2  p  3/2     -35.619641     6    10    core     -
          V      7  23   3  s  1/2      -3.953418     2    12    core     -
          V      7  23   3  p  1/2      -2.096070
          V      7  23   3  p  3/2      -2.034484     6    18    core     -

          Cr     8  24   1  s  1/2    -430.235268     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073019     2     4    core     -
          Cr     8  24   2  p  1/2     -40.762261
          Cr     8  24   2  p  3/2     -40.128588     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501240     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470288
          Cr     8  24   3  p  3/2      -2.393450     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38542060      -345271.714    -0.997
   1   1s1/2  1/2  -1   2    -109.38534130       345271.857     0.997
                                                      0.143    -0.000

   1   2s1/2 -1/2  -1  12      -6.74384568       -23340.145    -1.000
   1   2s1/2  1/2  -1   3      -6.74374947        23340.139     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.95521272        -3544.668    -1.000
   1   2p3/2 -1/2  -2   4      -3.95517373        -1185.144    -0.330
   1   2p1/2 -1/2   1   5      -3.98746606        -6002.983     0.330
   1   2p3/2  1/2  -2   3      -3.95513483         1178.010     0.336
   1   2p1/2  1/2   1   3      -3.98750493         6010.102    -0.336
   1   2p3/2  3/2  -2   3      -3.95509602         3544.684     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.138
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62756947     -1761359.947    -0.992
   2   1s1/2  1/2  -1   2    -355.62754741      1761359.959     0.992
                                                      0.012    -0.000

   2   2s1/2 -1/2  -1   8     -38.13347852      -154138.710    -0.999
   2   2s1/2  1/2  -1   3     -38.13321922       154140.012     0.999
                                                      1.302    -0.000

   2   2p3/2 -3/2  -2  10     -31.26689786       -25848.565    -0.998
   2   2p3/2 -1/2  -2   3     -31.26682739        -8619.835    -0.332
   2   2p1/2 -1/2   1   5     -31.68979875       -45068.431     0.331
   2   2p3/2  1/2  -2   3     -31.26675694         8612.621     0.333
   2   2p1/2  1/2   1   3     -31.68986797        45075.421    -0.332
   2   2p3/2  3/2  -2   3     -31.26668652        25848.787     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36715638       -21225.209    -1.000
   2   3s1/2  1/2  -1   3      -3.36640598        21225.048     1.000
                                                     -0.161     0.000

   2   3p3/2 -3/2  -2  14      -1.63525515        -2966.909    -1.000
   2   3p3/2 -1/2  -2   4      -1.63500379        -1002.178    -0.319
   2   3p1/2 -1/2   1   5      -1.68286396        -5174.854     0.319
   2   3p3/2  1/2  -2   3      -1.63475506          976.333     0.347
   2   3p1/2  1/2   1   3      -1.68311296         5200.727    -0.347
   2   3p3/2  3/2  -2   3      -1.63450885         2966.875     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.144
                                      (S)             1.153
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000657

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03932361     -2023737.875    -0.991
   3   1s1/2  1/2  -1   2    -392.03929145      2023738.013     0.991
                                                      0.138    -0.000

   3   2s1/2 -1/2  -1   7     -42.98999812      -180167.139    -0.998
   3   2s1/2  1/2  -1   3     -42.98917629       180171.502     0.998
                                                      4.363    -0.000

   3   2p3/2 -3/2  -2   9     -35.59463995       -30278.308    -0.998
   3   2p3/2 -1/2  -2   3     -35.59442098       -10103.583    -0.332
   3   2p1/2 -1/2   1   5     -36.11454616       -53007.639     0.331
   3   2p3/2  1/2  -2   3     -35.59420219        10082.241     0.334
   3   2p1/2  1/2   1   3     -36.11476066        53028.233    -0.333
   3   2p3/2  3/2  -2   3     -35.59398358        30279.046     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.93196320       -25396.907    -1.000
   3   3s1/2  1/2  -1   3      -3.92981495        25395.712     1.000
                                                     -1.195     0.000

   3   3p3/2 -3/2  -2  14      -2.01431757        -3600.770    -1.000
   3   3p3/2 -1/2  -2   4      -2.01359659        -1236.777    -0.302
   3   3p1/2 -1/2   1   5      -2.07437709        -6287.934     0.302
   3   3p3/2  1/2  -2   4      -2.01289236         1167.138     0.363
   3   3p1/2  1/2   1   4      -2.07508304         6357.831    -0.363
   3   3p3/2  3/2  -2   3      -2.01220376         3600.503     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.288
                                      (S)             3.306
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000726

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22172529     -2312169.087    -0.990
   4   1s1/2  1/2  -1   2    -430.22175008      2312167.606     0.990
                                                     -1.481     0.000

   4   2s1/2 -1/2  -1   7     -48.05522211      -209154.009    -0.998
   4   2s1/2  1/2  -1   3     -48.06422367       209103.775     0.998
                                                    -50.234     0.000

   4   2p3/2 -3/2  -2   9     -40.11180542       -35194.928    -0.998
   4   2p3/2 -1/2  -2   4     -40.11413711       -11622.663    -0.342
   4   2p1/2 -1/2   1   5     -40.75016852       -61993.566     0.341
   4   2p3/2  1/2  -2   3     -40.11648561        11841.369     0.323
   4   2p1/2  1/2   1   3     -40.74787218        61783.472    -0.322
   4   2p3/2  3/2  -2   3     -40.11885129        35186.445     0.998
                                                      0.128     0.000

   4   3s1/2 -1/2  -1  11      -4.47719071       -29948.669    -1.000
   4   3s1/2  1/2  -1   3      -4.49841992        29970.088     1.000
                                                     21.418    -0.000

   4   3p3/2 -3/2  -2  13      -2.37035108        -4285.387    -1.000
   4   3p3/2 -1/2  -2   4      -2.37611012        -1219.081    -0.538
   4   3p1/2 -1/2   1   5      -2.46201793        -7781.022     0.538
   4   3p3/2  1/2  -2   4      -2.38277644         1884.884     0.068
   4   3p1/2  1/2   1   4      -2.45532060         7110.379    -0.067
   4   3p3/2  3/2  -2   3      -2.39099130         4290.239     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -30.157
                                      (S)           -30.297
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002386

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41047500      -345275.293    -0.997
   5   1s1/2  1/2  -1   2    -109.41039953       345275.407     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.76260893       -23353.920    -1.000
   5   2s1/2  1/2  -1   3      -6.76251815        23353.917     1.000
                                                     -0.003    -0.000

   5   2p3/2 -3/2  -2  18      -3.97414629        -3547.954    -1.000
   5   2p3/2 -1/2  -2   4      -3.97410975        -1186.013    -0.330
   5   2p1/2 -1/2   1   5      -4.00643670        -6008.717     0.330
   5   2p3/2  1/2  -2   3      -3.97407330         1179.327     0.336
   5   2p1/2  1/2   1   3      -4.00647313         6015.388    -0.336
   5   2p3/2  3/2  -2   3      -3.97403693         3547.969     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          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    -355.65447809     -1761357.033    -0.992
   6   1s1/2  1/2  -1   2    -355.65445632      1761357.093     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.16340193      -154135.413    -0.999
   6   2s1/2  1/2  -1   3     -38.16294201       154137.812     0.999
                                                      2.399    -0.000

   6   2p3/2 -3/2  -2  10     -31.29649056       -25847.550    -0.998
   6   2p3/2 -1/2  -2   3     -31.29636693        -8622.251    -0.332
   6   2p1/2 -1/2   1   5     -31.71926798       -45064.172     0.331
   6   2p3/2  1/2  -2   3     -31.29624338         8609.601     0.334
   6   2p1/2  1/2   1   3     -31.71938928        45076.410    -0.333
   6   2p3/2  3/2  -2   3     -31.29611989        25847.957     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39133058       -21261.725    -1.000
   6   3s1/2  1/2  -1   3      -3.38997996        21261.490     1.000
                                                     -0.235     0.000

   6   3p3/2 -3/2  -2  15      -1.65749030        -2975.372    -1.000
   6   3p3/2 -1/2  -2   4      -1.65703430        -1015.958    -0.308
   6   3p1/2 -1/2   1   5      -1.70488105        -5178.278     0.308
   6   3p3/2  1/2  -2   4      -1.65658684          969.482     0.358
   6   3p1/2  1/2   1   4      -1.70532895         5224.802    -0.357
   6   3p3/2  3/2  -2   3      -1.65614745         2975.314     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.208
                                      (S)             2.223
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000976

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06329669     -2023736.908    -0.991
   7   1s1/2  1/2  -1   2    -392.06326605      2023737.090     0.991
                                                      0.182    -0.000

   7   2s1/2 -1/2  -1   7     -43.01564669      -180164.108    -0.998
   7   2s1/2  1/2  -1   3     -43.01457590       180169.846     0.998
                                                      5.738    -0.000

   7   2p3/2 -3/2  -2   9     -35.62006658       -30277.551    -0.998
   7   2p3/2 -1/2  -2   3     -35.61978233       -10106.560    -0.331
   7   2p1/2 -1/2   1   5     -36.13983070       -53003.440     0.330
   7   2p3/2  1/2  -2   3     -35.61949839        10078.864     0.334
   7   2p1/2  1/2   1   3     -36.14010899        53030.153    -0.333
   7   2p3/2  3/2  -2   3     -35.61921475        30278.521     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95481098       -25422.831    -1.000
   7   3s1/2  1/2  -1   3      -3.95202438        25421.187     1.000
                                                     -1.644     0.000

   7   3p3/2 -3/2  -2  14      -2.03585216        -3607.195    -1.000
   7   3p3/2 -1/2  -2   4      -2.03491227        -1250.338    -0.293
   7   3p1/2 -1/2   1   5      -2.09563974        -6287.252     0.293
   7   3p3/2  1/2  -2   4      -2.03400068         1160.168     0.372
   7   3p1/2  1/2   1   4      -2.09655372         6377.788    -0.372
   7   3p3/2  3/2  -2   3      -2.03311496         3606.819     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.255
                                      (S)             4.277
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000746

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23523931     -2312171.339    -0.990
   8   1s1/2  1/2  -1   2    -430.23529674      2312169.303     0.990
                                                     -2.036     0.000

   8   2s1/2 -1/2  -1   7     -48.06698690      -209161.253    -0.998
   8   2s1/2  1/2  -1   3     -48.07905215       209094.158     0.998
                                                    -67.095     0.000

   8   2p3/2 -3/2  -2   9     -40.12386169       -35196.206    -0.998
   8   2p3/2 -1/2  -2   4     -40.12698238       -11586.669    -0.346
   8   2p1/2 -1/2   1   5     -40.76383222       -62027.822     0.345
   8   2p3/2  1/2  -2   3     -40.13013323        11880.125     0.319
   8   2p1/2  1/2   1   3     -40.76075103        61745.872    -0.318
   8   2p3/2  3/2  -2   3     -40.13331512        35184.872     0.998
                                                      0.172     0.000

   8   3s1/2 -1/2  -1  11      -4.48703505       -29955.167    -1.000
   8   3s1/2  1/2  -1   3      -4.51544567        29983.482     1.000
                                                     28.315    -0.000

   8   3p3/2 -3/2  -2  13      -2.37963095        -4287.546    -1.000
   8   3p3/2 -1/2  -2   4      -2.38690759        -1190.811    -0.592
   8   3p1/2 -1/2   1   5      -2.47685258        -7815.960     0.592
   8   3p3/2  1/2  -2   4      -2.39562389         2095.836    -0.029
   8   3p1/2  1/2   1   4      -2.46809542         6904.540     0.029
   8   3p3/2  3/2  -2   3      -2.40727048         4293.949     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -40.636
                                      (S)           -40.816
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002554


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0329926696
                  INT       -0.0329926696     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007097253
                  INT       -0.0007097253     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000102199
                  INT        0.0000102199     RAT   1.0000000000
 IT   2  charge   DNS       -0.0201002937
                  INT       -0.0201002937     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001644966
                  INT       -0.0001644966     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003368199
                  INT       -0.0003368199     RAT   1.0000000000
 IT   3  charge   DNS        0.0049742535
                  INT        0.0049742535     RAT   1.0000000000
 IT   3  spin     DNS       -0.0033816848
                  INT       -0.0033816848     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000784586
                  INT       -0.0000784586     RAT   1.0000000000
 IT   4  charge   DNS        0.0161418224
                  INT        0.0161418224     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042879339
                  INT       -0.0042879339     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001498798
                  INT        0.0001498798     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332993392
                  INT       -0.0332993392     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005133248
                  INT       -0.0005133248     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000179865
                  INT       -0.0000179865     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523202214
                  INT       -0.0523202214     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029738960
                  INT       -0.0029738960     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000691273
                  INT       -0.0000691273     RAT   1.0000000000
 IT   7  charge   DNS       -0.0483511190
                  INT       -0.0483511190     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050006190
                  INT       -0.0050006190     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000409107
                  INT       -0.0000409107     RAT   1.0000000000
 IT   8  charge   DNS       -0.0340973899
                  INT       -0.0340973899     RAT   1.0000000000
 IT   8  spin     DNS        0.0030094775
                  INT        0.0030094775     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006526591
                  INT       -0.0006526591     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9860942802
 <SCF>:     TOTDOSEF    29.2520035821  TOTDOSEFX   29.2520035821

 <CHRDNS>:  TOTNOS       8.9860942802  DQ          -0.0139057198
 <CHRDNS>:  TOTDOS      29.2520035821  TOTDOSX     29.2520035821


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01390572 els.
 E_F CORRECTION      0.00047538
 NEW FERMI ENERGY    0.70096072


  33 E= 0.7010 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1154   1.0514    0.0011  -0.0014  -0.00000  0.00000    -3.88 s      0.14
  p    1.4906   1.5337   -0.0316  -0.0063   0.00108 -0.00000     0.03 ns     0.00
  d    1.4162   0.3195    0.0175   0.0010  -0.00364 -0.00005    -0.01 cor    0.14
  f    0.3665   0.0597   -0.0007   0.0005  -0.00080  0.00002   -0.01
 sum   3.3887   2.9644   -0.0137  -0.0062  -0.00336 -0.00003    -3.87 v+c   -3.73
 E_band         1.28908397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1502   0.5639   -0.0021  -0.0017   0.00000  0.00000    -8.14 s      1.15
  p    2.5615   0.6593   -0.1758  -0.0012   0.00105 -0.00007    -0.08 ns    -0.01
  d   17.5764   2.6063   -0.7808  -0.0176   0.04524 -0.00115    -0.18 cor    1.14
  f    0.3708   0.0667   -0.0011   0.0004  -0.00059  0.00002   -0.01
 sum  20.6588   3.8961   -0.9597  -0.0200   0.04570 -0.00120    -8.40 v+c   -7.26
 E_band         2.22943170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1454   0.6069   -0.0016  -0.0019   0.00000  0.00000    -9.63 s      3.31
  p    2.3715   0.7253   -0.1526  -0.0024   0.00132 -0.00005    -0.04 ns    -0.02
  d   17.3071   3.5920   -0.5651  -0.0472   0.05507  0.00003     0.17 cor    3.29
  f    0.3580   0.0634   -0.0010   0.0004  -0.00061  0.00002   -0.01
 sum  20.1820   4.9876   -0.7203  -0.0511   0.05578  0.00000    -9.50 v+c   -6.21
 E_band         2.87907872 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1446   0.6410   -0.0021   0.0015   0.00000 -0.00000    10.81 s    -30.30
  p    2.2995   0.7685   -0.1542   0.0026   0.00159 -0.00009    -0.14 ns     0.14
  d   15.4807   4.5947   -1.3769   0.1841   0.11296 -0.00185    -1.44 cor  -30.16
  f    0.3457   0.0605   -0.0001   0.0005  -0.00057  0.00003   -0.01
 sum  18.2705   6.0648   -1.5333   0.1888   0.11398 -0.00192     9.23 v+c  -20.93
 E_band         3.50909396 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2417   1.0386    0.0082  -0.0015  -0.00000  0.00000    -4.12 s      0.11
  p    1.4183   1.5399   -0.0233  -0.0056   0.00045  0.00000     0.03 ns     0.00
  d    1.8741   0.3747   -0.0770   0.0012  -0.00516 -0.00016    -0.01 cor    0.11
  f    0.3242   0.0631   -0.0145   0.0004  -0.00127 -0.00000   -0.01
 sum   3.8584   3.0163   -0.1067  -0.0054  -0.00598 -0.00016    -4.11 v+c   -4.00
 E_band         1.26540525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2090   0.5513    0.0015  -0.0014  -0.00000  0.00000    -6.95 s      2.22
  p    1.9231   0.7305   -0.1076  -0.0018   0.00069 -0.00002    -0.01 ns    -0.02
  d   11.4217   2.5883   -0.2524  -0.0275   0.00936 -0.00046    -0.02 cor    2.21
  f    0.3540   0.0690   -0.0154   0.0004  -0.00133 -0.00000   -0.01
 sum  13.9078   3.9392   -0.3739  -0.0303   0.00872 -0.00048    -6.99 v+c   -4.78
 E_band         2.16188772 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2122   0.5918    0.0021  -0.0017  -0.00000  0.00000    -8.49 s      4.28
  p    1.8350   0.7883   -0.0949  -0.0026   0.00066 -0.00001     0.01 ns    -0.02
  d   16.4300   3.5834   -0.0610  -0.0565   0.00177  0.00010     0.21 cor    4.25
  f    0.3398   0.0660   -0.0149   0.0004  -0.00129 -0.00000   -0.01
 sum  18.8169   5.0294   -0.1687  -0.0604   0.00114  0.00008    -8.27 v+c   -4.02
 E_band         2.80481404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7010 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2182   0.6209    0.0020   0.0029  -0.00000 -0.00000    17.66 s    -40.82
  p    1.8215   0.8208   -0.0995   0.0042   0.00082 -0.00006    -0.12 ns     0.18
  d   21.4608   4.6050    0.8454   0.3455   0.12330 -0.00564    -3.63 cor  -40.64
  f    0.3265   0.0631   -0.0136   0.0006  -0.00123 -0.00000   -0.01
 sum  23.8270   6.1098    0.7342   0.3532   0.12289 -0.00571    13.90 v+c  -26.74
 E_band         3.45547151 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.2520   9.0000             0.0862           -0.00212
 E_band         4.88921449 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964363568359470     
 <SCF>:   QEL    21.896101604353049     
 <SCF>:   QEL    22.987565671181102     
 <SCF>:   QEL    24.064771868227645     
 <SCF>:   QEL    13.016328555889091     
 <SCF>:   QEL    21.939173371525161     
 <SCF>:   QEL    23.029415092023797     
 <SCF>:   QEL    24.109764582998928     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96436  -0.03564   0.00000    1  -0.00847   0.00593
       2   721  22  21.89610  -0.10390  -0.00000    1  -0.00847   0.00593
       3   721  23  22.98757  -0.01243   0.00000    1  -0.00847   0.00593
       4   721  24  24.06477   0.06477   0.00000    1  -0.00847   0.00593
       5   721  13  13.01633   0.01633  -0.00000    2   0.00847  -0.00593
       6   721  22  21.93917  -0.06083   0.00000    2   0.00847  -0.00593
       7   721  23  23.02942   0.02942  -0.00000    2   0.00847  -0.00593
       8   721  24  24.10976   0.10976   0.00000    2   0.00847  -0.00593

     total energy       -3090.30310050

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751176
 *******************************************************************************

     rms-error for type  1:  V =  1.6546D-02     B =  2.0126D-04
     rms-error for type  2:  V =  4.2878D-03     B =  1.6567D-03
     rms-error for type  3:  V =  1.5273D-02     B =  2.8289D-03
     rms-error for type  4:  V =  1.5131D-02     B =  2.0339D-02
     rms-error for type  5:  V =  3.0887D-02     B =  6.1189D-04
     rms-error for type  6:  V =  9.5891D-03     B =  1.5730D-03
     rms-error for type  7:  V =  1.2505D-02     B =  2.7828D-03
     rms-error for type  8:  V =  1.6809D-02     B =  1.2474D-02
     iter.  16     average:  V =  3.0887D-02     B =  2.0339D-02

     execution time for last iteration        13.385 sec


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


 *******************************************************************************
  16 ERR 0.309E-01 0.203E-01 EF  0.70096  0.00048 D  29.252 M   0.0862  -0.0021
     ETOT      -3090.30310050    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.635

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385839     2     2    core     -
          Al     1  13   2  s  1/2      -6.744476     2     4    core     -
          Al     1  13   2  p  1/2      -3.988135
          Al     1  13   2  p  3/2      -3.955805     6    10    core     -

          Ti     2  22   1  s  1/2    -355.628238     2     2    core     -
          Ti     2  22   2  s  1/2     -38.134226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.690689
          Ti     2  22   2  p  3/2     -31.267649     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367430     2    12    core     -
          Ti     2  22   3  p  1/2      -1.683591
          Ti     2  22   3  p  3/2      -1.635483     6    18    core     -

          V      3  23   1  s  1/2    -392.039997     2     2    core     -
          V      3  23   2  s  1/2     -42.990504     2     4    core     -
          V      3  23   2  p  1/2     -36.115545
          V      3  23   2  p  3/2     -35.595205     6    10    core     -
          V      3  23   3  s  1/2      -3.931561     2    12    core     -
          V      3  23   3  p  1/2      -2.075343
          V      3  23   3  p  3/2      -2.013884     6    18    core     -

          Cr     4  24   1  s  1/2    -430.221589     2     2    core     -
          Cr     4  24   2  s  1/2     -48.060135     2     4    core     -
          Cr     4  24   2  p  1/2     -40.749345
          Cr     4  24   2  p  3/2     -40.115676     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488442     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458041
          Cr     4  24   3  p  3/2      -2.381268     6    18    core     -

          Al     5  13   1  s  1/2    -109.411616     2     2    core     -
          Al     5  13   2  s  1/2      -6.763845     2     4    core     -
          Al     5  13   2  p  1/2      -4.007715
          Al     5  13   2  p  3/2      -3.975351     6    10    core     -

          Ti     6  22   1  s  1/2    -355.655473     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164360     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720498
          Ti     6  22   2  p  3/2     -31.297475     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391551     2    12    core     -
          Ti     6  22   3  p  1/2      -1.705940
          Ti     6  22   3  p  3/2      -1.657657     6    18    core     -

          V      7  23   1  s  1/2    -392.064130     2     2    core     -
          V      7  23   2  s  1/2     -43.016159     2     4    core     -
          V      7  23   2  p  1/2     -36.140996
          V      7  23   2  p  3/2     -35.620668     6    10    core     -
          V      7  23   3  s  1/2      -3.954174     2    12    core     -
          V      7  23   3  p  1/2      -2.096780
          V      7  23   3  p  3/2      -2.035188     6    18    core     -

          Cr     8  24   1  s  1/2    -430.235251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.073526     2     4    core     -
          Cr     8  24   2  p  1/2     -40.762702
          Cr     8  24   2  p  3/2     -40.129035     6    10    core     -
          Cr     8  24   3  s  1/2      -4.501913     2    12    core     -
          Cr     8  24   3  p  1/2      -2.470922
          Cr     8  24   3  p  3/2      -2.394079     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38587877      -345271.710    -0.997
   1   1s1/2  1/2  -1   2    -109.38579916       345271.854     0.997
                                                      0.144    -0.000

   1   2s1/2 -1/2  -1  12      -6.74452431       -23340.138    -1.000
   1   2s1/2  1/2  -1   3      -6.74442774        23340.132     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.95586311        -3544.660    -1.000
   1   2p3/2 -1/2  -2   4      -3.95582396        -1185.156    -0.330
   1   2p1/2 -1/2   1   5      -3.98811601        -6002.953     0.330
   1   2p3/2  1/2  -2   3      -3.95578491         1177.993     0.336
   1   2p1/2  1/2   1   3      -3.98815503         6010.100    -0.336
   1   2p3/2  3/2  -2   3      -3.95574595         3544.676     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.139
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62824911     -1761359.710    -0.992
   2   1s1/2  1/2  -1   2    -355.62822688      1761359.723     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13435796      -154138.539    -0.999
   2   2s1/2  1/2  -1   3     -38.13409377       154139.867     0.999
                                                      1.328    -0.000

   2   2p3/2 -3/2  -2  10     -31.26775700       -25848.504    -0.998
   2   2p3/2 -1/2  -2   3     -31.26768522        -8619.882    -0.332
   2   2p1/2 -1/2   1   5     -31.69065413       -45068.263     0.331
   2   2p3/2  1/2  -2   3     -31.26761346         8612.535     0.333
   2   2p1/2  1/2   1   3     -31.69072464        45075.382    -0.332
   2   2p3/2  3/2  -2   3     -31.26754172        25848.731     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36781280       -21226.373    -1.000
   2   3s1/2  1/2  -1   3      -3.36704788        21226.210     1.000
                                                     -0.163     0.000

   2   3p3/2 -3/2  -2  14      -1.63586320        -2967.179    -1.000
   2   3p3/2 -1/2  -2   4      -1.63560692        -1002.530    -0.319
   2   3p1/2 -1/2   1   5      -1.68346701        -5175.053     0.319
   2   3p3/2  1/2  -2   3      -1.63535336          976.183     0.347
   2   3p1/2  1/2   1   3      -1.68372083         5201.427    -0.347
   2   3p3/2  3/2  -2   3      -1.63510244         2967.144     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.168
                                      (S)             1.178
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000669

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.04001346     -2023737.588    -0.991
   3   1s1/2  1/2  -1   2    -392.03998113      2023737.729     0.991
                                                      0.141    -0.000

   3   2s1/2 -1/2  -1   7     -42.99092233      -180166.900    -0.998
   3   2s1/2  1/2  -1   3     -42.99008481       180171.349     0.998
                                                      4.449    -0.000

   3   2p3/2 -3/2  -2   9     -35.59553947       -30278.229    -0.998
   3   2p3/2 -1/2  -2   3     -35.59531636       -10103.761    -0.332
   3   2p1/2 -1/2   1   5     -36.11543601       -53007.316     0.331
   3   2p3/2  1/2  -2   3     -35.59509344        10082.017     0.334
   3   2p1/2  1/2   1   3     -36.11565455        53028.299    -0.333
   3   2p3/2  3/2  -2   3     -35.59487071        30278.981     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93265515       -25398.259    -1.000
   3   3s1/2  1/2  -1   3      -3.93046608        25397.038     1.000
                                                     -1.221     0.000

   3   3p3/2 -3/2  -2  14      -2.01496090        -3601.082    -1.000
   3   3p3/2 -1/2  -2   4      -2.01422596        -1237.606    -0.302
   3   3p1/2 -1/2   1   5      -2.07499972        -6287.733     0.301
   3   3p3/2  1/2  -2   4      -2.01350842         1166.647     0.364
   3   3p1/2  1/2   1   4      -2.07571903         6358.955    -0.364
   3   3p3/2  3/2  -2   3      -2.01280709         3600.809     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.350
                                      (S)             3.369
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000738

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22157823     -2312168.263    -0.990
   4   1s1/2  1/2  -1   2    -430.22160049      2312166.814     0.990
                                                     -1.450     0.000

   4   2s1/2 -1/2  -1   7     -48.05571083      -209152.499    -0.998
   4   2s1/2  1/2  -1   3     -48.06455975       209103.097     0.998
                                                    -49.402     0.000

   4   2p3/2 -3/2  -2   9     -40.11221317       -35194.599    -0.998
   4   2p3/2 -1/2  -2   4     -40.11450531       -11624.385    -0.342
   4   2p1/2 -1/2   1   5     -40.75049063       -61991.376     0.341
   4   2p3/2  1/2  -2   3     -40.11681370        11839.354     0.323
   4   2p1/2  1/2   1   3     -40.74823354        61784.875    -0.322
   4   2p3/2  3/2  -2   3     -40.11913868        35186.256     0.998
                                                      0.126     0.000

   4   3s1/2 -1/2  -1  11      -4.47800980       -29949.540    -1.000
   4   3s1/2  1/2  -1   3      -4.49887445        29970.655     1.000
                                                     21.114    -0.000

   4   3p3/2 -3/2  -2  13      -2.37112598        -4285.623    -1.000
   4   3p3/2 -1/2  -2   4      -2.37680269        -1221.095    -0.535
   4   3p1/2 -1/2   1   5      -2.46252231        -7779.376     0.535
   4   3p3/2  1/2  -2   4      -2.38336091         1874.914     0.073
   4   3p1/2  1/2   1   4      -2.45593354         7120.785    -0.072
   4   3p3/2  3/2  -2   3      -2.39141003         4290.405     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -29.601
                                      (S)           -29.738
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002341

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41165411      -345275.364    -0.997
   5   1s1/2  1/2  -1   2    -109.41157848       345275.479     0.997
                                                      0.115    -0.000

   5   2s1/2 -1/2  -1  12      -6.76389092       -23354.092    -1.000
   5   2s1/2  1/2  -1   3      -6.76379991        23354.090     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97540583        -3547.988    -1.000
   5   2p3/2 -1/2  -2   4      -3.97536919        -1186.033    -0.330
   5   2p1/2 -1/2   1   5      -4.00769634        -6008.765     0.330
   5   2p3/2  1/2  -2   3      -3.97533264         1179.330     0.336
   5   2p1/2  1/2   1   3      -4.00773286         6015.453    -0.336
   5   2p3/2  3/2  -2   3      -3.97529618         3548.004     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.113
  *********************************************************


          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    -355.65548399     -1761356.825    -0.992
   6   1s1/2  1/2  -1   2    -355.65546215      1761356.886     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16459217      -154135.300    -0.999
   6   2s1/2  1/2  -1   3     -38.16412762       154137.724     0.999
                                                      2.424    -0.000

   6   2p3/2 -3/2  -2  10     -31.29766241       -25847.499    -0.998
   6   2p3/2 -1/2  -2   3     -31.29753755        -8622.298    -0.332
   6   2p1/2 -1/2   1   5     -31.72043642       -45064.025     0.331
   6   2p3/2  1/2  -2   3     -31.29741277         8609.522     0.334
   6   2p1/2  1/2   1   3     -31.72055893        45076.385    -0.333
   6   2p3/2  3/2  -2   3     -31.29728805        25847.911     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39223321       -21263.117    -1.000
   6   3s1/2  1/2  -1   3      -3.39086883        21262.880     1.000
                                                     -0.238     0.000

   6   3p3/2 -3/2  -2  15      -1.65833505        -2975.699    -1.000
   6   3p3/2 -1/2  -2   4      -1.65787431        -1016.323    -0.308
   6   3p1/2 -1/2   1   5      -1.70572232        -5178.578     0.308
   6   3p3/2  1/2  -2   4      -1.65742228          969.373     0.358
   6   3p1/2  1/2   1   4      -1.70617479         5225.577    -0.358
   6   3p3/2  3/2  -2   3      -1.65697849         2975.640     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.231
                                      (S)             2.247
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000986

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06414551     -2023736.667    -0.991
   7   1s1/2  1/2  -1   2    -392.06411480      2023736.851     0.991
                                                      0.184    -0.000

   7   2s1/2 -1/2  -1   7     -43.01670201      -180163.942    -0.998
   7   2s1/2  1/2  -1   3     -43.01561554       180169.767     0.998
                                                      5.825    -0.000

   7   2p3/2 -3/2  -2   9     -35.62110048       -30277.486    -0.998
   7   2p3/2 -1/2  -2   3     -35.62081210       -10106.742    -0.331
   7   2p1/2 -1/2   1   5     -36.14085523       -53003.144     0.330
   7   2p3/2  1/2  -2   3     -35.62052404        10078.645     0.334
   7   2p1/2  1/2   1   3     -36.14113754        53030.243    -0.333
   7   2p3/2  3/2  -2   3     -35.62023629        30278.472     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95558801       -25424.302    -1.000
   7   3s1/2  1/2  -1   3      -3.95276078        25422.630     1.000
                                                     -1.672     0.000

   7   3p3/2 -3/2  -2  14      -2.03657682        -3607.535    -1.000
   7   3p3/2 -1/2  -2   4      -2.03562287        -1251.191    -0.292
   7   3p1/2 -1/2   1   5      -2.09634452        -6287.084     0.292
   7   3p3/2  1/2  -2   4      -2.03469804         1159.709     0.372
   7   3p1/2  1/2   1   4      -2.09727177         6378.939    -0.372
   7   3p3/2  3/2  -2   3      -2.03379984         3607.153     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.316
                                      (S)             4.337
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000755

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23522302     -2312170.578    -0.990
   8   1s1/2  1/2  -1   2    -430.23527846      2312168.560     0.990
                                                     -2.018     0.000

   8   2s1/2 -1/2  -1   7     -48.06753168      -209160.056    -0.998
   8   2s1/2  1/2  -1   3     -48.07952148       209093.364     0.998
                                                    -66.692     0.000

   8   2p3/2 -3/2  -2   9     -40.12433838       -35195.933    -0.998
   8   2p3/2 -1/2  -2   4     -40.12743951       -11587.478    -0.346
   8   2p1/2 -1/2   1   5     -40.76426398       -62026.550     0.344
   8   2p3/2  1/2  -2   3     -40.13057041        11879.076     0.320
   8   2p1/2  1/2   1   3     -40.76120232        61746.388    -0.318
   8   2p3/2  3/2  -2   3     -40.13373197        35184.667     0.998
                                                      0.171     0.000

   8   3s1/2 -1/2  -1  11      -4.48779922       -29956.091    -1.000
   8   3s1/2  1/2  -1   3      -4.51602718        29984.285     1.000
                                                     28.193    -0.000

   8   3p3/2 -3/2  -2  13      -2.38034995        -4287.794    -1.000
   8   3p3/2 -1/2  -2   4      -2.38759014        -1191.425    -0.591
   8   3p1/2 -1/2   1   5      -2.47743281        -7815.802     0.591
   8   3p3/2  1/2  -2   4      -2.39625590         2090.229    -0.026
   8   3p1/2  1/2   1   4      -2.46872638         6910.631     0.026
   8   3p3/2  3/2  -2   3      -2.40781021         4294.169     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -40.338
                                      (S)           -40.516
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002534


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0332115389
                  INT       -0.0332115389     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007112804
                  INT       -0.0007112804     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000102113
                  INT        0.0000102113     RAT   1.0000000000
 IT   2  charge   DNS       -0.0189090636
                  INT       -0.0189090636     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004262363
                  INT       -0.0004262363     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003231990
                  INT       -0.0003231990     RAT   1.0000000000
 IT   3  charge   DNS        0.0051180386
                  INT        0.0051180386     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036011719
                  INT       -0.0036011719     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000614535
                  INT       -0.0000614535     RAT   1.0000000000
 IT   4  charge   DNS        0.0154153529
                  INT        0.0154153529     RAT   1.0000000000
 IT   4  spin     DNS       -0.0045721343
                  INT       -0.0045721343     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001587054
                  INT        0.0001587054     RAT   1.0000000000
 IT   5  charge   DNS       -0.0334083419
                  INT       -0.0334083419     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005351926
                  INT       -0.0005351926     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000189404
                  INT       -0.0000189404     RAT   1.0000000000
 IT   6  charge   DNS       -0.0527360731
                  INT       -0.0527360731     RAT   1.0000000000
 IT   6  spin     DNS       -0.0030458944
                  INT       -0.0030458944     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000681283
                  INT       -0.0000681283     RAT   1.0000000000
 IT   7  charge   DNS       -0.0490776208
                  INT       -0.0490776208     RAT   1.0000000000
 IT   7  spin     DNS       -0.0050054659
                  INT       -0.0050054659     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000458977
                  INT       -0.0000458977     RAT   1.0000000000
 IT   8  charge   DNS       -0.0349183464
                  INT       -0.0349183464     RAT   1.0000000000
 IT   8  spin     DNS        0.0030915672
                  INT        0.0030915672     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006741699
                  INT       -0.0006741699     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0118642353
 <SCF>:     TOTDOSEF    28.9788171189  TOTDOSEFX   28.9788171189

 <CHRDNS>:  TOTNOS       9.0118642353  DQ           0.0118642353
 <CHRDNS>:  TOTDOS      28.9788171189  TOTDOSX     28.9788171189


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.01186424 els.
 E_F CORRECTION     -0.00040941
 NEW FERMI ENERGY    0.70055131


  33 E= 0.7006 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1142   1.0514    0.0013  -0.0014  -0.00000  0.00000    -3.83 s      0.14
  p    1.4665   1.5330   -0.0276  -0.0062   0.00107 -0.00000     0.03 ns     0.00
  d    1.4188   0.3192    0.0213   0.0010  -0.00366 -0.00005    -0.01 cor    0.14
  f    0.3659   0.0596    0.0002   0.0005  -0.00082  0.00002   -0.01
 sum   3.3654   2.9632   -0.0048  -0.0062  -0.00340 -0.00003    -3.82 v+c   -3.68
 E_band         1.28771059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1477   0.5637   -0.0018  -0.0016   0.00000  0.00000    -8.06 s      1.18
  p    2.5044   0.6587   -0.1703  -0.0012   0.00110 -0.00007    -0.08 ns    -0.01
  d   17.3664   2.6065   -0.8064  -0.0178   0.05016 -0.00113    -0.18 cor    1.17
  f    0.3697   0.0666   -0.0002   0.0004  -0.00061  0.00002   -0.01
 sum  20.3882   3.8956   -0.9787  -0.0202   0.05066 -0.00118    -8.32 v+c   -7.15
 E_band         2.22789713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1431   0.6067   -0.0013  -0.0019   0.00000  0.00000    -9.57 s      3.37
  p    2.3177   0.7246   -0.1465  -0.0025   0.00134 -0.00005    -0.04 ns    -0.02
  d   16.9667   3.5923   -0.5512  -0.0475   0.05556  0.00005     0.18 cor    3.35
  f    0.3571   0.0633   -0.0002   0.0004  -0.00063  0.00002   -0.01
 sum  19.7845   4.9870   -0.6991  -0.0515   0.05627  0.00002    -9.43 v+c   -6.08
 E_band         2.87712603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1424   0.6407   -0.0018   0.0015   0.00000 -0.00000    10.55 s    -29.74
  p    2.2476   0.7676   -0.1474   0.0025   0.00159 -0.00009    -0.13 ns     0.14
  d   15.1921   4.5949   -1.2949   0.1806   0.10925 -0.00181    -1.41 cor  -29.60
  f    0.3448   0.0605    0.0007   0.0005  -0.00059  0.00003   -0.01
 sum  17.9270   6.0638   -1.4434   0.1851   0.11026 -0.00188     9.00 v+c  -20.60
 E_band         3.50661761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2423   1.0389    0.0088  -0.0015  -0.00000  0.00000    -4.04 s      0.11
  p    1.3979   1.5400   -0.0200  -0.0055   0.00041  0.00000     0.03 ns     0.00
  d    1.8585   0.3745   -0.0767   0.0012  -0.00498 -0.00016    -0.01 cor    0.11
  f    0.3200   0.0630   -0.0138   0.0004  -0.00125 -0.00000   -0.01
 sum   3.8188   3.0165   -0.1016  -0.0054  -0.00582 -0.00016    -4.03 v+c   -3.92
 E_band         1.26433664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2077   0.5512    0.0021  -0.0014  -0.00000  0.00000    -6.88 s      2.25
  p    1.8828   0.7300   -0.1027  -0.0018   0.00063 -0.00002    -0.01 ns    -0.02
  d   11.3629   2.5906   -0.2244  -0.0274   0.00878 -0.00045    -0.02 cor    2.23
  f    0.3495   0.0690   -0.0146   0.0004  -0.00131 -0.00000   -0.01
 sum  13.8029   3.9409   -0.3396  -0.0303   0.00810 -0.00047    -6.91 v+c   -4.68
 E_band         2.16160451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2111   0.5916    0.0027  -0.0017  -0.00000  0.00000    -8.43 s      4.34
  p    1.7975   0.7875   -0.0901  -0.0026   0.00060 -0.00001     0.01 ns    -0.02
  d   16.4002   3.5852   -0.0183  -0.0565   0.00088  0.00011     0.21 cor    4.32
  f    0.3354   0.0659   -0.0142   0.0004  -0.00127 -0.00000   -0.01
 sum  18.7441   5.0302   -0.1199  -0.0604   0.00021  0.00009    -8.21 v+c   -3.90
 E_band         2.80374464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7006 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2172   0.6205    0.0027   0.0029  -0.00000 -0.00000    17.56 s    -40.52
  p    1.7850   0.8198   -0.0945   0.0042   0.00075 -0.00006    -0.12 ns     0.18
  d   21.5048   4.6063    0.9278   0.3441   0.12526 -0.00562    -3.62 cor  -40.34
  f    0.3222   0.0631   -0.0130   0.0006  -0.00122 -0.00000   -0.01
 sum  23.8293   6.1097    0.8230   0.3517   0.12480 -0.00568    13.82 v+c  -26.52
 E_band         3.45368485 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9788   9.0000             0.0849           -0.00209
 E_band         4.88651383 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.963224657162373     
 <SCF>:   QEL    21.895571364252397     
 <SCF>:   QEL    22.986974364979073     
 <SCF>:   QEL    24.063797335042562     
 <SCF>:   QEL    13.016492377366040     
 <SCF>:   QEL    21.940850602078513     
 <SCF>:   QEL    23.030196114115132     
 <SCF>:   QEL    24.109684527930003     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96322  -0.03678   0.00000    1  -0.00940   0.00659
       2   721  22  21.89557  -0.10443  -0.00000    1  -0.00940   0.00659
       3   721  23  22.98697  -0.01303  -0.00000    1  -0.00940   0.00659
       4   721  24  24.06380   0.06380   0.00000    1  -0.00940   0.00659
       5   721  13  13.01649   0.01649  -0.00000    2   0.00940  -0.00659
       6   721  22  21.94085  -0.05915  -0.00000    2   0.00940  -0.00659
       7   721  23  23.03020   0.03020   0.00000    2   0.00940  -0.00659
       8   721  24  24.10968   0.10968  -0.00000    2   0.00940  -0.00659

     total energy       -3090.30311707

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751050
 *******************************************************************************

     rms-error for type  1:  V =  1.6290D-02     B =  1.5494D-04
     rms-error for type  2:  V =  7.7369D-03     B =  1.6411D-03
     rms-error for type  3:  V =  1.1664D-02     B =  2.7500D-03
     rms-error for type  4:  V =  1.5979D-02     B =  1.9886D-02
     rms-error for type  5:  V =  2.7358D-02     B =  6.0554D-04
     rms-error for type  6:  V =  6.7349D-03     B =  1.4807D-03
     rms-error for type  7:  V =  1.1512D-02     B =  2.6359D-03
     rms-error for type  8:  V =  9.3663D-03     B =  1.2100D-02
     iter.  17     average:  V =  2.7358D-02     B =  1.9886D-02

     execution time for last iteration        13.370 sec


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


 *******************************************************************************
  17 ERR 0.274E-01 0.199E-01 EF  0.70055 -0.00041 D  28.979 M   0.0849  -0.0021
     ETOT      -3090.30311707    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386134     2     2    core     -
          Al     1  13   2  s  1/2      -6.745224     2     4    core     -
          Al     1  13   2  p  1/2      -3.988834
          Al     1  13   2  p  3/2      -3.956504     6    10    core     -

          Ti     2  22   1  s  1/2    -355.627629     2     2    core     -
          Ti     2  22   2  s  1/2     -38.134101     2     4    core     -
          Ti     2  22   2  p  1/2     -31.690504
          Ti     2  22   2  p  3/2     -31.267468     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367596     2    12    core     -
          Ti     2  22   3  p  1/2      -1.683745
          Ti     2  22   3  p  3/2      -1.635636     6    18    core     -

          V      3  23   1  s  1/2    -392.039111     2     2    core     -
          V      3  23   2  s  1/2     -42.990177     2     4    core     -
          V      3  23   2  p  1/2     -36.115144
          V      3  23   2  p  3/2     -35.594810     6    10    core     -
          V      3  23   3  s  1/2      -3.931704     2    12    core     -
          V      3  23   3  p  1/2      -2.075482
          V      3  23   3  p  3/2      -2.014025     6    18    core     -

          Cr     4  24   1  s  1/2    -430.219616     2     2    core     -
          Cr     4  24   2  s  1/2     -48.059111     2     4    core     -
          Cr     4  24   2  p  1/2     -40.748190
          Cr     4  24   2  p  3/2     -40.114531     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488580     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458184
          Cr     4  24   3  p  3/2      -2.381416     6    18    core     -

          Al     5  13   1  s  1/2    -109.411797     2     2    core     -
          Al     5  13   2  s  1/2      -6.764470     2     4    core     -
          Al     5  13   2  p  1/2      -4.008290
          Al     5  13   2  p  3/2      -3.975927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.655035     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164347     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720431
          Ti     6  22   2  p  3/2     -31.297412     6    10    core     -
          Ti     6  22   3  s  1/2      -3.391774     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706150
          Ti     6  22   3  p  3/2      -1.657866     6    18    core     -

          V      7  23   1  s  1/2    -392.063503     2     2    core     -
          V      7  23   2  s  1/2     -43.015994     2     4    core     -
          V      7  23   2  p  1/2     -36.140770
          V      7  23   2  p  3/2     -35.620446     6    10    core     -
          V      7  23   3  s  1/2      -3.954363     2    12    core     -
          V      7  23   3  p  1/2      -2.096963
          V      7  23   3  p  3/2      -2.035372     6    18    core     -

          Cr     8  24   1  s  1/2    -430.233561     2     2    core     -
          Cr     8  24   2  s  1/2     -48.072679     2     4    core     -
          Cr     8  24   2  p  1/2     -40.761739
          Cr     8  24   2  p  3/2     -40.128080     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502072     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471082
          Cr     8  24   3  p  3/2      -2.394244     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38617419      -345271.628    -0.997
   1   1s1/2  1/2  -1   2    -109.38609439       345271.773     0.997
                                                      0.145    -0.000

   1   2s1/2 -1/2  -1  12      -6.74527287       -23339.928    -1.000
   1   2s1/2  1/2  -1   3      -6.74517610        23339.923     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.95656247        -3544.601    -1.000
   1   2p3/2 -1/2  -2   4      -3.95652322        -1185.145    -0.330
   1   2p1/2 -1/2   1   5      -3.98881451        -6002.842     0.330
   1   2p3/2  1/2  -2   3      -3.95648408         1177.964     0.336
   1   2p1/2  1/2   1   3      -3.98885364         6010.008    -0.336
   1   2p3/2  3/2  -2   3      -3.95644502         3544.617     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.140
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62764051     -1761359.194    -0.992
   2   1s1/2  1/2  -1   2    -355.62761833      1761359.208     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -38.13423711      -154137.625    -0.999
   2   2s1/2  1/2  -1   3     -38.13396579       154138.993     0.999
                                                      1.368    -0.000

   2   2p3/2 -3/2  -2  10     -31.26757837       -25848.288    -0.998
   2   2p3/2 -1/2  -2   3     -31.26750471        -8619.907    -0.332
   2   2p1/2 -1/2   1   5     -31.69046785       -45067.800     0.331
   2   2p3/2  1/2  -2   3     -31.26743108         8612.368     0.333
   2   2p1/2  1/2   1   3     -31.69054020        45075.104    -0.332
   2   2p3/2  3/2  -2   3     -31.26735748        25848.521     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36798898       -21226.329    -1.000
   2   3s1/2  1/2  -1   3      -3.36720280        21226.163     1.000
                                                     -0.166     0.000

   2   3p3/2 -3/2  -2  14      -1.63602718        -2967.194    -1.000
   2   3p3/2 -1/2  -2   4      -1.63576371        -1002.918    -0.319
   2   3p1/2 -1/2   1   5      -1.68361726        -5174.689     0.319
   2   3p3/2  1/2  -2   3      -1.63550310          975.839     0.348
   2   3p1/2  1/2   1   3      -1.68387813         5201.795    -0.347
   2   3p3/2  3/2  -2   3      -1.63524528         2967.158     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.205
                                      (S)             1.215
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000688

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03912694     -2023736.981    -0.991
   3   1s1/2  1/2  -1   2    -392.03909463      2023737.124     0.991
                                                      0.144    -0.000

   3   2s1/2 -1/2  -1   7     -42.99060786      -180165.661    -0.998
   3   2s1/2  1/2  -1   3     -42.98974656       180170.242     0.998
                                                      4.580    -0.000

   3   2p3/2 -3/2  -2   9     -35.59515326       -30277.948    -0.998
   3   2p3/2 -1/2  -2   3     -35.59492392       -10103.976    -0.332
   3   2p1/2 -1/2   1   5     -36.11503225       -53006.554     0.331
   3   2p3/2  1/2  -2   3     -35.59469478        10081.624     0.334
   3   2p1/2  1/2   1   3     -36.11525688        53028.121    -0.333
   3   2p3/2  3/2  -2   3     -35.59446583        30278.723     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93282886       -25397.788    -1.000
   3   3s1/2  1/2  -1   3      -3.93057832        25396.526     1.000
                                                     -1.262     0.000

   3   3p3/2 -3/2  -2  14      -2.01513200        -3601.011    -1.000
   3   3p3/2 -1/2  -2   4      -2.01437603        -1238.676    -0.301
   3   3p1/2 -1/2   1   5      -2.07513027        -6286.496     0.300
   3   3p3/2  1/2  -2   4      -2.01363846         1165.732     0.365
   3   3p1/2  1/2   1   4      -2.07586966         6359.712    -0.364
   3   3p3/2  3/2  -2   3      -2.01291801         3600.729     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.443
                                      (S)             3.462
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000757

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21960645     -2312167.020    -0.990
   4   1s1/2  1/2  -1   2    -430.21962533      2312165.616     0.990
                                                     -1.404     0.000

   4   2s1/2 -1/2  -1   7     -48.05480294      -209149.492    -0.998
   4   2s1/2  1/2  -1   3     -48.06341940       209101.361     0.998
                                                    -48.130     0.000

   4   2p3/2 -3/2  -2   9     -40.11115973       -35193.982    -0.998
   4   2p3/2 -1/2  -2   4     -40.11339170       -11626.967    -0.342
   4   2p1/2 -1/2   1   5     -40.74930478       -61987.846     0.341
   4   2p3/2  1/2  -2   3     -40.11563906        11836.252     0.323
   4   2p1/2  1/2   1   3     -40.74710740        61786.812    -0.322
   4   2p3/2  3/2  -2   3     -40.11790215        35185.853     0.998
                                                      0.123     0.000

   4   3s1/2 -1/2  -1  11      -4.47842694       -29948.052    -1.000
   4   3s1/2  1/2  -1   3      -4.49873389        29968.707     1.000
                                                     20.655    -0.000

   4   3p3/2 -3/2  -2  13      -2.37154675        -4285.376    -1.000
   4   3p3/2 -1/2  -2   4      -2.37709628        -1224.084    -0.531
   4   3p1/2 -1/2   1   5      -2.46251914        -7775.698     0.531
   4   3p3/2  1/2  -2   4      -2.38348830         1859.607     0.080
   4   3p1/2  1/2   1   4      -2.45609724         7135.508    -0.080
   4   3p3/2  3/2  -2   3      -2.39128561         4290.054     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -28.747
                                      (S)           -28.880
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002275

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41183480      -345275.300    -0.997
   5   1s1/2  1/2  -1   2    -109.41175917       345275.416     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76451571       -23353.871    -1.000
   5   2s1/2  1/2  -1   3      -6.76442468        23353.869     1.000
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97598181        -3547.927    -1.000
   5   2p3/2 -1/2  -2   4      -3.97594515        -1186.015    -0.330
   5   2p1/2 -1/2   1   5      -4.00827159        -6008.659     0.330
   5   2p3/2  1/2  -2   3      -3.97590857         1179.307     0.336
   5   2p1/2  1/2   1   3      -4.00830814         6015.351    -0.336
   5   2p3/2  3/2  -2   3      -3.97587208         3547.943     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.114
                                      (S)             0.114
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.65504598     -1761356.404    -0.992
   6   1s1/2  1/2  -1   2    -355.65502427      1761356.466     0.992
                                                      0.061    -0.000

   6   2s1/2 -1/2  -1   8     -38.16458256      -154134.515    -0.999
   6   2s1/2  1/2  -1   3     -38.16411151       154136.975     0.999
                                                      2.460    -0.000

   6   2p3/2 -3/2  -2  10     -31.29760147       -25847.310    -0.998
   6   2p3/2 -1/2  -2   3     -31.29747491        -8622.323    -0.332
   6   2p1/2 -1/2   1   5     -31.72036868       -45063.618     0.331
   6   2p3/2  1/2  -2   3     -31.29734843         8609.373     0.334
   6   2p1/2  1/2   1   3     -31.72049285        45076.145    -0.333
   6   2p3/2  3/2  -2   3     -31.29722202        25847.728     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39246624       -21263.133    -1.000
   6   3s1/2  1/2  -1   3      -3.39108267        21262.890     1.000
                                                     -0.242     0.000

   6   3p3/2 -3/2  -2  15      -1.65855429        -2975.727    -1.000
   6   3p3/2 -1/2  -2   4      -1.65808696        -1016.689    -0.308
   6   3p1/2 -1/2   1   5      -1.70592953        -5178.263     0.307
   6   3p3/2  1/2  -2   4      -1.65762859          969.079     0.358
   6   3p1/2  1/2   1   4      -1.70638835         5225.923    -0.358
   6   3p3/2  3/2  -2   3      -1.65717868         2975.667     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.263
                                      (S)             2.279
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06351866     -2023736.198    -0.991
   7   1s1/2  1/2  -1   2    -392.06348807      2023736.385     0.991
                                                      0.187    -0.000

   7   2s1/2 -1/2  -1   7     -43.01654941      -180162.940    -0.998
   7   2s1/2  1/2  -1   3     -43.01543900       180168.898     0.998
                                                      5.958    -0.000

   7   2p3/2 -3/2  -2   9     -35.62088787       -30277.255    -0.998
   7   2p3/2 -1/2  -2   3     -35.62059322       -10106.976    -0.331
   7   2p1/2 -1/2   1   5     -36.14062597       -53002.467     0.330
   7   2p3/2  1/2  -2   3     -35.62029891        10078.269     0.334
   7   2p1/2  1/2   1   3     -36.14091440        53030.153    -0.333
   7   2p3/2  3/2  -2   3     -35.62000491        30278.263     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95580749       -25424.009    -1.000
   7   3s1/2  1/2  -1   3      -3.95291868        25422.293     1.000
                                                     -1.717     0.000

   7   3p3/2 -3/2  -2  14      -2.03679037        -3607.500    -1.000
   7   3p3/2 -1/2  -2   4      -2.03581510        -1252.303    -0.291
   7   3p1/2 -1/2   1   5      -2.09651842        -6285.879     0.291
   7   3p3/2  1/2  -2   4      -2.03487028         1158.834     0.373
   7   3p1/2  1/2   1   4      -2.09746574         6379.731    -0.373
   7   3p3/2  3/2  -2   3      -2.03395321         3607.108     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.406
                                      (S)             4.429
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000770

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23353434     -2312169.492    -0.990
   8   1s1/2  1/2  -1   2    -430.23358716      2312167.500     0.990
                                                     -1.993     0.000

   8   2s1/2 -1/2  -1   7     -48.06674012      -209157.677    -0.998
   8   2s1/2  1/2  -1   3     -48.07861919       209091.580     0.998
                                                    -66.097     0.000

   8   2p3/2 -3/2  -2   9     -40.12342806       -35195.432    -0.998
   8   2p3/2 -1/2  -2   4     -40.12650052       -11588.630    -0.345
   8   2p1/2 -1/2   1   5     -40.76328600       -62024.516     0.344
   8   2p3/2  1/2  -2   3     -40.12960221        11877.506     0.320
   8   2p1/2  1/2   1   3     -40.76025293        61746.974    -0.319
   8   2p3/2  3/2  -2   3     -40.13273399        35184.268     0.998
                                                      0.169     0.000

   8   3s1/2 -1/2  -1  11      -4.48809433       -29954.757    -1.000
   8   3s1/2  1/2  -1   3      -4.51605097        29982.782     1.000
                                                     28.025    -0.000

   8   3p3/2 -3/2  -2  13      -2.38064760        -4287.574    -1.000
   8   3p3/2 -1/2  -2   4      -2.38783309        -1192.183    -0.589
   8   3p1/2 -1/2   1   5      -2.47751374        -7814.515     0.589
   8   3p3/2  1/2  -2   4      -2.39642331         2081.746    -0.023
   8   3p1/2  1/2   1   4      -2.46888310         6918.623     0.023
   8   3p3/2  3/2  -2   3      -2.40784106         4293.911     1.000
                                                      0.007    -0.000

  ---------------------------------------------------------
                                                    -39.888
                                      (S)           -40.065
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002506


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0331283908
                  INT       -0.0331283908     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006907144
                  INT       -0.0006907144     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000099749
                  INT        0.0000099749     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192928346
                  INT       -0.0192928346     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003861634
                  INT       -0.0003861634     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003195352
                  INT       -0.0003195352     RAT   1.0000000000
 IT   3  charge   DNS        0.0050894035
                  INT        0.0050894035     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035342417
                  INT       -0.0035342417     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000623661
                  INT       -0.0000623661     RAT   1.0000000000
 IT   4  charge   DNS        0.0156867605
                  INT        0.0156867605     RAT   1.0000000000
 IT   4  spin     DNS       -0.0044358024
                  INT       -0.0044358024     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001526116
                  INT        0.0001526116     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333625079
                  INT       -0.0333625079     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005175750
                  INT       -0.0005175750     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000182142
                  INT       -0.0000182142     RAT   1.0000000000
 IT   6  charge   DNS       -0.0525973414
                  INT       -0.0525973414     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029590415
                  INT       -0.0029590415     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000661669
                  INT       -0.0000661669     RAT   1.0000000000
 IT   7  charge   DNS       -0.0488284099
                  INT       -0.0488284099     RAT   1.0000000000
 IT   7  spin     DNS       -0.0048818318
                  INT       -0.0048818318     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000427599
                  INT       -0.0000427599     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346285188
                  INT       -0.0346285188     RAT   1.0000000000
 IT   8  spin     DNS        0.0031645070
                  INT        0.0031645070     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006601970
                  INT       -0.0006601970     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0038672907
 <SCF>:     TOTDOSEF    29.0776196013  TOTDOSEFX   29.0776196013

 <CHRDNS>:  TOTNOS       9.0038672907  DQ           0.0038672907
 <CHRDNS>:  TOTDOS      29.0776196013  TOTDOSX     29.0776196013


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00386729 els.
 E_F CORRECTION     -0.00013300
 NEW FERMI ENERGY    0.70041831


  33 E= 0.7004 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1147   1.0515    0.0013  -0.0014  -0.00000  0.00000    -3.75 s      0.14
  p    1.4767   1.5330   -0.0270  -0.0061   0.00106 -0.00000     0.03 ns     0.00
  d    1.4176   0.3192    0.0204   0.0010  -0.00360 -0.00005    -0.01 cor    0.14
  f    0.3661   0.0596    0.0001   0.0005  -0.00080  0.00002   -0.01
 sum   3.3751   2.9633   -0.0053  -0.0060  -0.00334 -0.00003    -3.74 v+c   -3.60
 E_band         1.28740786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5637   -0.0017  -0.0016   0.00000  0.00000    -7.93 s      1.22
  p    2.5260   0.6585   -0.1665  -0.0012   0.00107 -0.00007    -0.08 ns    -0.01
  d   17.4422   2.6057   -0.7894  -0.0178   0.04833 -0.00110    -0.17 cor    1.21
  f    0.3701   0.0666   -0.0003   0.0004  -0.00060  0.00002   -0.01
 sum  20.4870   3.8945   -0.9579  -0.0203   0.04880 -0.00115    -8.19 v+c   -6.98
 E_band         2.22683411 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6066   -0.0012  -0.0019   0.00000  0.00000    -9.47 s      3.46
  p    2.3384   0.7244   -0.1434  -0.0025   0.00131 -0.00005    -0.04 ns    -0.02
  d   17.0788   3.5920   -0.5382  -0.0478   0.05403  0.00008     0.18 cor    3.44
  f    0.3574   0.0633   -0.0002   0.0004  -0.00062  0.00002   -0.01
 sum  19.9186   4.9864   -0.6830  -0.0518   0.05472  0.00004    -9.33 v+c   -5.89
 E_band         2.87624398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6407   -0.0017   0.0014   0.00000 -0.00000    10.17 s    -28.88
  p    2.2680   0.7673   -0.1444   0.0024   0.00156 -0.00009    -0.13 ns     0.13
  d   15.2755   4.5955   -1.2737   0.1752   0.10727 -0.00176    -1.37 cor  -28.75
  f    0.3451   0.0605    0.0006   0.0005  -0.00058  0.00003   -0.01
 sum  18.0320   6.0640   -1.4193   0.1795   0.10825 -0.00182     8.66 v+c  -20.09
 E_band         3.50612474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2423   1.0389    0.0086  -0.0014  -0.00000  0.00000    -3.92 s      0.11
  p    1.4065   1.5398   -0.0195  -0.0054   0.00041  0.00000     0.02 ns     0.00
  d    1.8633   0.3744   -0.0747   0.0011  -0.00487 -0.00015    -0.01 cor    0.11
  f    0.3214   0.0630   -0.0135   0.0004  -0.00122 -0.00000   -0.01
 sum   3.8335   3.0162   -0.0992  -0.0053  -0.00568 -0.00015    -3.91 v+c   -3.80
 E_band         1.26389974 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2083   0.5512    0.0020  -0.0014  -0.00000  0.00000    -6.77 s      2.28
  p    1.8979   0.7299   -0.1003  -0.0018   0.00062 -0.00002    -0.01 ns    -0.02
  d   11.3886   2.5909   -0.2200  -0.0272   0.00859 -0.00043    -0.02 cor    2.26
  f    0.3509   0.0690   -0.0144   0.0004  -0.00128 -0.00000   -0.01
 sum  13.8458   3.9409   -0.3326  -0.0300   0.00793 -0.00045    -6.79 v+c   -4.53
 E_band         2.16121199 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2116   0.5915    0.0026  -0.0017  -0.00000  0.00000    -8.34 s      4.43
  p    1.8119   0.7873   -0.0880  -0.0026   0.00059 -0.00001     0.01 ns    -0.02
  d   16.4188   3.5857   -0.0219  -0.0563   0.00083  0.00013     0.22 cor    4.41
  f    0.3368   0.0659   -0.0140   0.0004  -0.00124 -0.00000   -0.01
 sum  18.7790   5.0305   -0.1212  -0.0602   0.00018  0.00011    -8.11 v+c   -3.71
 E_band         2.80341367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7004 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6204    0.0026   0.0029  -0.00000 -0.00000    17.43 s    -40.06
  p    1.7994   0.8195   -0.0925   0.0041   0.00075 -0.00006    -0.11 ns     0.18
  d   21.4963   4.6068    0.8962   0.3414   0.12381 -0.00556    -3.58 cor  -39.89
  f    0.3235   0.0630   -0.0128   0.0005  -0.00119 -0.00000   -0.01
 sum  23.8369   6.1098    0.7935   0.3490   0.12337 -0.00562    13.72 v+c  -26.17
 E_band         3.45318968 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0776   9.0000             0.0829           -0.00204
 E_band         4.88558485 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.963321811201173     
 <SCF>:   QEL    21.894466478109308     
 <SCF>:   QEL    22.986375295109045     
 <SCF>:   QEL    24.063957128077089     
 <SCF>:   QEL    13.016155118051101     
 <SCF>:   QEL    21.940866698255338     
 <SCF>:   QEL    23.030528304385754     
 <SCF>:   QEL    24.109810865983476     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96332  -0.03668   0.00000    1  -0.00952   0.00667
       2   721  22  21.89447  -0.10553  -0.00000    1  -0.00952   0.00667
       3   721  23  22.98638  -0.01362   0.00000    1  -0.00952   0.00667
       4   721  24  24.06396   0.06396   0.00000    1  -0.00952   0.00667
       5   721  13  13.01616   0.01616   0.00000    2   0.00952  -0.00667
       6   721  22  21.94087  -0.05913  -0.00000    2   0.00952  -0.00667
       7   721  23  23.03053   0.03053   0.00000    2   0.00952  -0.00667
       8   721  24  24.10981   0.10981   0.00000    2   0.00952  -0.00667

     total energy       -3090.30311804

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751016
 *******************************************************************************

     rms-error for type  1:  V =  1.5279D-02     B =  1.0311D-04
     rms-error for type  2:  V =  5.1343D-03     B =  1.5642D-03
     rms-error for type  3:  V =  1.6592D-02     B =  2.5988D-03
     rms-error for type  4:  V =  1.2544D-02     B =  1.9192D-02
     rms-error for type  5:  V =  2.1958D-02     B =  5.9153D-04
     rms-error for type  6:  V =  6.3616D-03     B =  1.3189D-03
     rms-error for type  7:  V =  8.1651D-03     B =  2.4009D-03
     rms-error for type  8:  V =  7.8262D-03     B =  1.1594D-02
     iter.  18     average:  V =  2.1958D-02     B =  1.9192D-02

     execution time for last iteration        13.371 sec


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


 *******************************************************************************
  18 ERR 0.220E-01 0.192E-01 EF  0.70042 -0.00013 D  29.078 M   0.0829  -0.0020
     ETOT      -3090.30311804    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386444     2     2    core     -
          Al     1  13   2  s  1/2      -6.746222     2     4    core     -
          Al     1  13   2  p  1/2      -3.989756
          Al     1  13   2  p  3/2      -3.957427     6    10    core     -

          Ti     2  22   1  s  1/2    -355.626746     2     2    core     -
          Ti     2  22   2  s  1/2     -38.133923     2     4    core     -
          Ti     2  22   2  p  1/2     -31.690236
          Ti     2  22   2  p  3/2     -31.267206     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367882     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684016
          Ti     2  22   3  p  3/2      -1.635908     6    18    core     -

          V      3  23   1  s  1/2    -392.037768     2     2    core     -
          V      3  23   2  s  1/2     -42.989641     2     4    core     -
          V      3  23   2  p  1/2     -36.114500
          V      3  23   2  p  3/2     -35.594173     6    10    core     -
          V      3  23   3  s  1/2      -3.931902     2    12    core     -
          V      3  23   3  p  1/2      -2.075680
          V      3  23   3  p  3/2      -2.014226     6    18    core     -

          Cr     4  24   1  s  1/2    -430.216741     2     2    core     -
          Cr     4  24   2  s  1/2     -48.057558     2     4    core     -
          Cr     4  24   2  p  1/2     -40.746454
          Cr     4  24   2  p  3/2     -40.112808     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458344
          Cr     4  24   3  p  3/2      -2.381585     6    18    core     -

          Al     5  13   1  s  1/2    -109.412117     2     2    core     -
          Al     5  13   2  s  1/2      -6.765430     2     4    core     -
          Al     5  13   2  p  1/2      -4.009178
          Al     5  13   2  p  3/2      -3.976816     6    10    core     -

          Ti     6  22   1  s  1/2    -355.654322     2     2    core     -
          Ti     6  22   2  s  1/2     -38.164249     2     4    core     -
          Ti     6  22   2  p  1/2     -31.720254
          Ti     6  22   2  p  3/2     -31.297240     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392058     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706418
          Ti     6  22   3  p  3/2      -1.658134     6    18    core     -

          V      7  23   1  s  1/2    -392.062512     2     2    core     -
          V      7  23   2  s  1/2     -43.015663     2     4    core     -
          V      7  23   2  p  1/2     -36.140349
          V      7  23   2  p  3/2     -35.620032     6    10    core     -
          V      7  23   3  s  1/2      -3.954581     2    12    core     -
          V      7  23   3  p  1/2      -2.097176
          V      7  23   3  p  3/2      -2.035586     6    18    core     -

          Cr     8  24   1  s  1/2    -430.231141     2     2    core     -
          Cr     8  24   2  s  1/2     -48.071427     2     4    core     -
          Cr     8  24   2  p  1/2     -40.760325
          Cr     8  24   2  p  3/2     -40.126679     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502271     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471282
          Cr     8  24   3  p  3/2      -2.394451     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648397      -345271.506    -0.997
   1   1s1/2  1/2  -1   2    -109.38640413       345271.652     0.997
                                                      0.146    -0.000

   1   2s1/2 -1/2  -1  12      -6.74626989       -23339.575    -1.000
   1   2s1/2  1/2  -1   3      -6.74617312        23339.570     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.95748559        -3544.504    -1.000
   1   2p3/2 -1/2  -2   4      -3.95744633        -1185.115    -0.330
   1   2p1/2 -1/2   1   5      -3.98973653        -6002.675     0.330
   1   2p3/2  1/2  -2   3      -3.95740716         1177.931     0.336
   1   2p1/2  1/2   1   3      -3.98977568         6009.843    -0.336
   1   2p3/2  3/2  -2   3      -3.95736809         3544.520     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.140
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62675704     -1761358.455    -0.992
   2   1s1/2  1/2  -1   2    -355.62673494      1761358.470     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.13406453      -154136.267    -0.999
   2   2s1/2  1/2  -1   3     -38.13378201       154137.697     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26732086       -25847.968    -0.998
   2   2p3/2 -1/2  -2   3     -31.26724425        -8619.954    -0.332
   2   2p1/2 -1/2   1   5     -31.69019872       -45067.109     0.331
   2   2p3/2  1/2  -2   3     -31.26716768         8612.113     0.333
   2   2p1/2  1/2   1   3     -31.69027395        45074.704    -0.332
   2   2p3/2  3/2  -2   3     -31.26709113        25848.211     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829150       -21226.144    -1.000
   2   3s1/2  1/2  -1   3      -3.36747183        21225.974     1.000
                                                     -0.171     0.000

   2   3p3/2 -3/2  -2  14      -1.63631529        -2967.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63604047        -1003.521    -0.318
   2   3p1/2 -1/2   1   5      -1.68388332        -5174.071     0.318
   2   3p3/2  1/2  -2   3      -1.63576877          975.289     0.348
   2   3p1/2  1/2   1   3      -1.68415530         5202.332    -0.348
   2   3p3/2  3/2  -2   3      -1.63550009         2967.154     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.263
                                      (S)             1.274
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000716

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03778449     -2023736.125    -0.991
   3   1s1/2  1/2  -1   2    -392.03775226      2023736.273     0.991
                                                      0.149    -0.000

   3   2s1/2 -1/2  -1   7     -42.99009014      -180163.834    -0.998
   3   2s1/2  1/2  -1   3     -42.98919151       180168.621     0.998
                                                      4.787    -0.000

   3   2p3/2 -3/2  -2   9     -35.59453098       -30277.537    -0.998
   3   2p3/2 -1/2  -2   3     -35.59429186       -10104.323    -0.332
   3   2p1/2 -1/2   1   5     -36.11438301       -53005.409     0.331
   3   2p3/2  1/2  -2   3     -35.59405294        10081.019     0.334
   3   2p1/2  1/2   1   3     -36.11461720        53027.893    -0.333
   3   2p3/2  3/2  -2   3     -35.59381425        30278.346     0.998
                                                     -0.010    -0.000

   3   3s1/2 -1/2  -1  10      -3.93307533       -25396.919    -1.000
   3   3s1/2  1/2  -1   3      -3.93072821        25395.591     1.000
                                                     -1.328     0.000

   3   3p3/2 -3/2  -2  14      -2.01537976        -3600.869    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459072        -1240.351    -0.299
   3   3p1/2 -1/2   1   5      -2.07531389        -6284.495     0.299
   3   3p3/2  1/2  -2   4      -2.01382171         1164.291     0.366
   3   3p1/2  1/2   1   4      -2.07608481         6360.844    -0.366
   3   3p3/2  3/2  -2   3      -2.01307128         3600.572     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.588
                                      (S)             3.608
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000786

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21673362     -2312165.301    -0.990
   4   1s1/2  1/2  -1   2    -430.21674746      2312163.970     0.990
                                                     -1.332     0.000

   4   2s1/2 -1/2  -1   7     -48.05343851      -209145.105    -0.998
   4   2s1/2  1/2  -1   3     -48.06167871       209099.037     0.998
                                                    -46.068     0.000

   4   2p3/2 -3/2  -2   9     -40.10958558       -35193.090    -0.998
   4   2p3/2 -1/2  -2   4     -40.11172015       -11631.184    -0.342
   4   2p1/2 -1/2   1   5     -40.74751865       -61982.319     0.340
   4   2p3/2  1/2  -2   3     -40.11386881        11831.275     0.324
   4   2p1/2  1/2   1   3     -40.74541783        61790.125    -0.323
   4   2p3/2  3/2  -2   3     -40.11603183        35185.310     0.998
                                                      0.118     0.000

   4   3s1/2 -1/2  -1  11      -4.47902792       -29945.781    -1.000
   4   3s1/2  1/2  -1   3      -4.49843377        29965.677     1.000
                                                     19.897    -0.000

   4   3p3/2 -3/2  -2  13      -2.37215623        -4284.993    -1.000
   4   3p3/2 -1/2  -2   4      -2.37749774        -1229.163    -0.523
   4   3p1/2 -1/2   1   5      -2.46244689        -7769.540     0.523
   4   3p3/2  1/2  -2   4      -2.38361971         1835.239     0.092
   4   3p1/2  1/2   1   4      -2.45629615         7158.968    -0.092
   4   3p3/2  3/2  -2   3      -2.39101462         4289.499     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -27.376
                                      (S)           -27.503
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002169

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41215456      -345275.223    -0.997
   5   1s1/2  1/2  -1   2    -109.41207925       345275.339     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76547578       -23353.553    -1.000
   5   2s1/2  1/2  -1   3      -6.76538508        23353.552     1.000
                                                     -0.001    -0.000

   5   2p3/2 -3/2  -2  18      -3.97687037        -3547.840    -1.000
   5   2p3/2 -1/2  -2   4      -3.97683382        -1185.976    -0.330
   5   2p1/2 -1/2   1   5      -4.00915941        -6008.519     0.330
   5   2p3/2  1/2  -2   3      -3.97679736         1179.288     0.336
   5   2p1/2  1/2   1   3      -4.00919585         6015.192    -0.336
   5   2p3/2  3/2  -2   3      -3.97676097         3547.856     1.000
                                                      0.000     0.000

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


          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    -355.65433297     -1761355.809    -0.992
   6   1s1/2  1/2  -1   2    -355.65431151      1761355.871     0.992
                                                      0.062    -0.000

   6   2s1/2 -1/2  -1   8     -38.16448932      -154133.356    -0.999
   6   2s1/2  1/2  -1   3     -38.16400936       154135.867     0.999
                                                      2.511    -0.000

   6   2p3/2 -3/2  -2  10     -31.29743332       -25847.033    -0.998
   6   2p3/2 -1/2  -2   3     -31.29730444        -8622.351    -0.332
   6   2p1/2 -1/2   1   5     -31.72019091       -45063.030     0.331
   6   2p3/2  1/2  -2   3     -31.29717563         8609.164     0.334
   6   2p1/2  1/2   1   3     -31.72031735        45075.786    -0.333
   6   2p3/2  3/2  -2   3     -31.29704691        25847.459     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39276320       -21263.032    -1.000
   6   3s1/2  1/2  -1   3      -3.39135321        21262.783     1.000
                                                     -0.249     0.000

   6   3p3/2 -3/2  -2  15      -1.65883515        -2975.741    -1.000
   6   3p3/2 -1/2  -2   4      -1.65835874        -1017.186    -0.307
   6   3p1/2 -1/2   1   5      -1.70619344        -5177.788     0.307
   6   3p3/2  1/2  -2   4      -1.65789163          968.667     0.359
   6   3p1/2  1/2   1   4      -1.70666101         5226.356    -0.359
   6   3p3/2  3/2  -2   3      -1.65743332         2975.680     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.308
                                      (S)             2.324
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.06252685     -2023735.545    -0.991
   7   1s1/2  1/2  -1   2    -392.06249654      2023735.737     0.991
                                                      0.192    -0.000

   7   2s1/2 -1/2  -1   7     -43.01623578      -180161.478    -0.998
   7   2s1/2  1/2  -1   3     -43.01508974       180167.636     0.998
                                                      6.157    -0.000

   7   2p3/2 -3/2  -2   9     -35.62048751       -30276.921    -0.998
   7   2p3/2 -1/2  -2   3     -35.62018356       -10107.325    -0.331
   7   2p1/2 -1/2   1   5     -36.14020104       -53001.475     0.330
   7   2p3/2  1/2  -2   3     -35.61987994        10077.712     0.334
   7   2p1/2  1/2   1   3     -36.14049857        53030.034    -0.333
   7   2p3/2  3/2  -2   3     -35.61957668        30277.962     0.998
                                                     -0.013    -0.000

   7   3s1/2 -1/2  -1  10      -3.95607113       -25423.443    -1.000
   7   3s1/2  1/2  -1   3      -3.95309069        25421.658     1.000
                                                     -1.785     0.000

   7   3p3/2 -3/2  -2  14      -2.03704946        -3607.419    -1.000
   7   3p3/2 -1/2  -2   4      -2.03604245        -1253.951    -0.290
   7   3p1/2 -1/2   1   5      -2.09671809        -6284.032     0.290
   7   3p3/2  1/2  -2   4      -2.03506788         1157.528     0.374
   7   3p1/2  1/2   1   4      -2.09769525         6380.853    -0.374
   7   3p3/2  3/2  -2   3      -2.03412280         3607.012     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.541
                                      (S)             4.564
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000793

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.23111661     -2312168.001    -0.990
   8   1s1/2  1/2  -1   2    -430.23116558      2312166.048     0.990
                                                     -1.953     0.000

   8   2s1/2 -1/2  -1   7     -48.06557741      -209154.277    -0.998
   8   2s1/2  1/2  -1   3     -48.07727714       209089.147     0.998
                                                    -65.130     0.000

   8   2p3/2 -3/2  -2   9     -40.12209721       -35194.722    -0.998
   8   2p3/2 -1/2  -2   4     -40.12512328       -11590.528    -0.345
   8   2p1/2 -1/2   1   5     -40.76184769       -62021.399     0.344
   8   2p3/2  1/2  -2   3     -40.12817771        11875.000     0.320
   8   2p1/2  1/2   1   3     -40.75886088        61748.094    -0.319
   8   2p3/2  3/2  -2   3     -40.13126130        35183.721     0.998
                                                      0.167     0.000

   8   3s1/2 -1/2  -1  11      -4.48851184       -29952.776    -1.000
   8   3s1/2  1/2  -1   3      -4.51603071        29980.516     1.000
                                                     27.740    -0.000

   8   3p3/2 -3/2  -2  13      -2.38107034        -4287.246    -1.000
   8   3p3/2 -1/2  -2   4      -2.38816712        -1193.458    -0.586
   8   3p1/2 -1/2   1   5      -2.47758809        -7812.438     0.586
   8   3p3/2  1/2  -2   4      -2.39663508         2068.140    -0.017
   8   3p1/2  1/2   1   4      -2.46908014         6931.491     0.017
   8   3p3/2  3/2  -2   3      -2.40783366         4293.517     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -39.170
                                      (S)           -39.343
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002463


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0331284678
                  INT       -0.0331284678     RAT   1.0000000000
 IT   1  spin     DNS       -0.0006655005
                  INT       -0.0006655005     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000096620
                  INT        0.0000096620     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192130776
                  INT       -0.0192130776     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004563939
                  INT       -0.0004563939     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003079318
                  INT       -0.0003079318     RAT   1.0000000000
 IT   3  charge   DNS        0.0051306881
                  INT        0.0051306881     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035442513
                  INT       -0.0035442513     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000560802
                  INT       -0.0000560802     RAT   1.0000000000
 IT   4  charge   DNS        0.0157220323
                  INT        0.0157220323     RAT   1.0000000000
 IT   4  spin     DNS       -0.0043816600
                  INT       -0.0043816600     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001480761
                  INT        0.0001480761     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333580608
                  INT       -0.0333580608     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005051593
                  INT       -0.0005051593     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000176843
                  INT       -0.0000176843     RAT   1.0000000000
 IT   6  charge   DNS       -0.0525977463
                  INT       -0.0525977463     RAT   1.0000000000
 IT   6  spin     DNS       -0.0028767597
                  INT       -0.0028767597     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000631504
                  INT       -0.0000631504     RAT   1.0000000000
 IT   7  charge   DNS       -0.0488417989
                  INT       -0.0488417989     RAT   1.0000000000
 IT   7  spin     DNS       -0.0047190770
                  INT       -0.0047190770     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000410261
                  INT       -0.0000410261     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346523521
                  INT       -0.0346523521     RAT   1.0000000000
 IT   8  spin     DNS        0.0032830115
                  INT        0.0032830115     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006512242
                  INT       -0.0006512242     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0050361879
 <SCF>:     TOTDOSEF    29.0634226348  TOTDOSEFX   29.0634226348

 <CHRDNS>:  TOTNOS       9.0050361879  DQ           0.0050361879
 <CHRDNS>:  TOTDOS      29.0634226348  TOTDOSX     29.0634226348


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00503619 els.
 E_F CORRECTION     -0.00017328
 NEW FERMI ENERGY    0.70024502


  33 E= 0.7002 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1147   1.0516    0.0013  -0.0013  -0.00000  0.00000    -3.63 s      0.14
  p    1.4768   1.5330   -0.0244  -0.0059   0.00104 -0.00000     0.03 ns     0.00
  d    1.4172   0.3191    0.0208   0.0010  -0.00352 -0.00005    -0.01 cor    0.14
  f    0.3660   0.0596    0.0004   0.0004  -0.00079  0.00002   -0.01
 sum   3.3746   2.9633   -0.0019  -0.0059  -0.00327 -0.00003    -3.62 v+c   -3.48
 E_band         1.28696532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636   -0.0015  -0.0016   0.00000  0.00000    -7.73 s      1.27
  p    2.5254   0.6582   -0.1591  -0.0013   0.00104 -0.00007    -0.07 ns    -0.01
  d   17.4424   2.6062   -0.7779  -0.0180   0.04807 -0.00106    -0.16 cor    1.26
  f    0.3699   0.0666    0.0000   0.0004  -0.00059  0.00002   -0.01
 sum  20.4865   3.8946   -0.9385  -0.0205   0.04852 -0.00110    -7.97 v+c   -6.71
 E_band         2.22640784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6066   -0.0010  -0.0019   0.00000  0.00000    -9.32 s      3.61
  p    2.3379   0.7242   -0.1365  -0.0025   0.00128 -0.00005    -0.03 ns    -0.02
  d   17.0672   3.5924   -0.5146  -0.0483   0.05214  0.00011     0.20 cor    3.59
  f    0.3573   0.0633    0.0000   0.0004  -0.00061  0.00002   -0.01
 sum  19.9064   4.9865   -0.6521  -0.0523   0.05280  0.00008    -9.17 v+c   -5.58
 E_band         2.87559833 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406   -0.0015   0.0013   0.00000 -0.00000     9.55 s    -27.50
  p    2.2677   0.7670   -0.1374   0.0022   0.00152 -0.00009    -0.12 ns     0.13
  d   15.2531   4.5959   -1.2098   0.1665   0.10292 -0.00167    -1.30 cor  -27.38
  f    0.3450   0.0605    0.0008   0.0005  -0.00057  0.00002   -0.01
 sum  18.0091   6.0639   -1.3478   0.1705   0.10386 -0.00174     8.11 v+c  -19.26
 E_band         3.50536463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2423   1.0390    0.0085  -0.0014  -0.00000  0.00000    -3.72 s      0.11
  p    1.4066   1.5396   -0.0174  -0.0052   0.00039  0.00000     0.02 ns     0.00
  d    1.8627   0.3743   -0.0719   0.0010  -0.00463 -0.00015    -0.01 cor    0.12
  f    0.3212   0.0630   -0.0129   0.0004  -0.00117 -0.00000   -0.01
 sum   3.8328   3.0159   -0.0938  -0.0052  -0.00542 -0.00015    -3.71 v+c   -3.60
 E_band         1.26337571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2082   0.5511    0.0022  -0.0014  -0.00000  0.00000    -6.58 s      2.32
  p    1.8971   0.7297   -0.0950  -0.0018   0.00059 -0.00002    -0.00 ns    -0.02
  d   11.3858   2.5912   -0.2016  -0.0267   0.00803 -0.00040    -0.01 cor    2.31
  f    0.3507   0.0690   -0.0137   0.0004  -0.00123 -0.00000   -0.00
 sum  13.8419   3.9409   -0.3080  -0.0295   0.00739 -0.00043    -6.60 v+c   -4.29
 E_band         2.16071377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2115   0.5915    0.0028  -0.0017  -0.00000  0.00000    -8.18 s      4.56
  p    1.8112   0.7871   -0.0830  -0.0027   0.00056 -0.00001     0.02 ns    -0.02
  d   16.4148   3.5861   -0.0075  -0.0559   0.00035  0.00016     0.22 cor    4.54
  f    0.3366   0.0659   -0.0133   0.0003  -0.00119 -0.00000   -0.00
 sum  18.7741   5.0305   -0.1011  -0.0599  -0.00028  0.00014    -7.95 v+c   -3.41
 E_band         2.80270514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7002 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.6203    0.0027   0.0028  -0.00000 -0.00000    17.22 s    -39.34
  p    1.7990   0.8191   -0.0875   0.0040   0.00071 -0.00006    -0.11 ns     0.17
  d   21.4879   4.6071    0.8918   0.3371   0.12244 -0.00547    -3.53 cor  -39.17
  f    0.3233   0.0630   -0.0122   0.0005  -0.00114 -0.00000   -0.01
 sum  23.8279   6.1096    0.7948   0.3444   0.12200 -0.00553    13.57 v+c  -25.60
 E_band         3.45230752 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0634   9.0000             0.0797           -0.00196
 E_band         4.88436632 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.963313797854656     
 <SCF>:   QEL    21.894633507170472     
 <SCF>:   QEL    22.986488959806007     
 <SCF>:   QEL    24.063942428945094     
 <SCF>:   QEL    13.015901469291158     
 <SCF>:   QEL    21.940934189160917     
 <SCF>:   QEL    23.030535182528347     
 <SCF>:   QEL    24.109609124448792     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96331  -0.03669   0.00000    1  -0.00949   0.00665
       2   721  22  21.89463  -0.10537  -0.00000    1  -0.00949   0.00665
       3   721  23  22.98649  -0.01351   0.00000    1  -0.00949   0.00665
       4   721  24  24.06394   0.06394  -0.00000    1  -0.00949   0.00665
       5   721  13  13.01590   0.01590  -0.00000    2   0.00949  -0.00665
       6   721  22  21.94093  -0.05907   0.00000    2   0.00949  -0.00665
       7   721  23  23.03054   0.03054   0.00000    2   0.00949  -0.00665
       8   721  24  24.10961   0.10961   0.00000    2   0.00949  -0.00665

     total energy       -3090.30313268

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750974
 *******************************************************************************

     rms-error for type  1:  V =  1.3364D-02     B =  1.0997D-04
     rms-error for type  2:  V =  2.9069D-03     B =  1.4600D-03
     rms-error for type  3:  V =  1.3997D-02     B =  2.3727D-03
     rms-error for type  4:  V =  1.1781D-02     B =  1.8122D-02
     rms-error for type  5:  V =  1.8414D-02     B =  5.8006D-04
     rms-error for type  6:  V =  7.9577D-03     B =  1.0821D-03
     rms-error for type  7:  V =  6.9313D-03     B =  2.0390D-03
     rms-error for type  8:  V =  7.4854D-03     B =  1.0822D-02
     iter.  19     average:  V =  1.8414D-02     B =  1.8122D-02

     execution time for last iteration        13.378 sec


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


 *******************************************************************************
  19 ERR 0.184E-01 0.181E-01 EF  0.70025 -0.00017 D  29.063 M   0.0797  -0.0020
     ETOT      -3090.30313268    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386982     2     2    core     -
          Al     1  13   2  s  1/2      -6.748873     2     4    core     -
          Al     1  13   2  p  1/2      -3.992181
          Al     1  13   2  p  3/2      -3.959855     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623007     2     2    core     -
          Ti     2  22   2  s  1/2     -38.132352     2     4    core     -
          Ti     2  22   2  p  1/2     -31.688385
          Ti     2  22   2  p  3/2     -31.265373     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368139     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684273
          Ti     2  22   3  p  3/2      -1.636170     6    18    core     -

          V      3  23   1  s  1/2    -392.032574     2     2    core     -
          V      3  23   2  s  1/2     -42.986903     2     4    core     -
          V      3  23   2  p  1/2     -36.111426
          V      3  23   2  p  3/2     -35.591122     6    10    core     -
          V      3  23   3  s  1/2      -3.931885     2    12    core     -
          V      3  23   3  p  1/2      -2.075707
          V      3  23   3  p  3/2      -2.014267     6    18    core     -

          Cr     4  24   1  s  1/2    -430.207399     2     2    core     -
          Cr     4  24   2  s  1/2     -48.052026     2     4    core     -
          Cr     4  24   2  p  1/2     -40.740383
          Cr     4  24   2  p  3/2     -40.106780     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488642     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458324
          Cr     4  24   3  p  3/2      -2.381598     6    18    core     -

          Al     5  13   1  s  1/2    -109.412106     2     2    core     -
          Al     5  13   2  s  1/2      -6.767462     2     4    core     -
          Al     5  13   2  p  1/2      -4.010986
          Al     5  13   2  p  3/2      -3.978628     6    10    core     -

          Ti     6  22   1  s  1/2    -355.650994     2     2    core     -
          Ti     6  22   2  s  1/2     -38.162794     2     4    core     -
          Ti     6  22   2  p  1/2     -31.718554
          Ti     6  22   2  p  3/2     -31.295555     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392166     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706524
          Ti     6  22   3  p  3/2      -1.658245     6    18    core     -

          V      7  23   1  s  1/2    -392.058423     2     2    core     -
          V      7  23   2  s  1/2     -43.013569     2     4    core     -
          V      7  23   2  p  1/2     -36.137981
          V      7  23   2  p  3/2     -35.617683     6    10    core     -
          V      7  23   3  s  1/2      -3.954595     2    12    core     -
          V      7  23   3  p  1/2      -2.097217
          V      7  23   3  p  3/2      -2.035639     6    18    core     -

          Cr     8  24   1  s  1/2    -430.223251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.066867     2     4    core     -
          Cr     8  24   2  p  1/2     -40.755295
          Cr     8  24   2  p  3/2     -40.121686     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502347     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471401
          Cr     8  24   3  p  3/2      -2.394596     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38702201      -345271.109    -0.997
   1   1s1/2  1/2  -1   2    -109.38694282       345271.255     0.997
                                                      0.146    -0.000

   1   2s1/2 -1/2  -1  12      -6.74892114       -23338.364    -1.000
   1   2s1/2  1/2  -1   3      -6.74882534        23338.359     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.95991370        -3544.181    -1.000
   1   2p3/2 -1/2  -2   4      -3.95987476        -1184.977    -0.330
   1   2p1/2 -1/2   1   5      -3.99216175        -6002.150     0.330
   1   2p3/2  1/2  -2   3      -3.95983591         1177.852     0.336
   1   2p1/2  1/2   1   3      -3.99220057         6009.259    -0.336
   1   2p3/2  3/2  -2   3      -3.95979716         3544.197     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62301795     -1761356.229    -0.992
   2   1s1/2  1/2  -1   2    -355.62299633      1761356.248     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.13251018      -154131.856    -0.999
   2   2s1/2  1/2  -1   3     -38.13219373       154133.474     0.999
                                                      1.618    -0.000

   2   2p3/2 -3/2  -2  10     -31.26550107       -25846.953    -0.998
   2   2p3/2 -1/2  -2   3     -31.26541556        -8620.077    -0.332
   2   2p1/2 -1/2   1   5     -31.68834296       -45064.937     0.331
   2   2p3/2  1/2  -2   3     -31.26533008         8611.325     0.333
   2   2p1/2  1/2   1   3     -31.68842691        45073.411    -0.332
   2   2p3/2  3/2  -2   3     -31.26524464        25847.228     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36859940       -21224.217    -1.000
   2   3s1/2  1/2  -1   3      -3.36767808        21224.033     1.000
                                                     -0.184     0.000

   2   3p3/2 -3/2  -2  14      -1.63662779        -2966.881    -1.000
   2   3p3/2 -1/2  -2   4      -1.63631846        -1005.259    -0.316
   2   3p1/2 -1/2   1   5      -1.68412390        -5171.670     0.316
   2   3p3/2  1/2  -2   3      -1.63601309          973.526     0.350
   2   3p1/2  1/2   1   3      -1.68442958         5203.435    -0.350
   2   3p3/2  3/2  -2   3      -1.63571153         2966.840     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.442
                                      (S)             1.453
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000804

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03258980     -2023733.584    -0.991
   3   1s1/2  1/2  -1   2    -392.03255813      2023733.747     0.991
                                                      0.163    -0.000

   3   2s1/2 -1/2  -1   7     -42.98740946      -180157.958    -0.998
   3   2s1/2  1/2  -1   3     -42.98639662       180163.381     0.998
                                                      5.422    -0.000

   3   2p3/2 -3/2  -2   9     -35.59152548       -30276.241    -0.998
   3   2p3/2 -1/2  -2   3     -35.59125645       -10105.370    -0.331
   3   2p1/2 -1/2   1   5     -36.11129449       -53001.846     0.330
   3   2p3/2  1/2  -2   3     -35.59098770        10079.156     0.334
   3   2p1/2  1/2   1   3     -36.11155790        53027.132    -0.333
   3   2p3/2  3/2  -2   3     -35.59071921        30277.158     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320617       -25392.580    -1.000
   3   3s1/2  1/2  -1   3      -3.93056371        25391.050     1.000
                                                     -1.529     0.000

   3   3p3/2 -3/2  -2  14      -2.01556544        -3600.068    -1.000
   3   3p3/2 -1/2  -2   4      -2.01467488        -1245.396    -0.295
   3   3p1/2 -1/2   1   5      -2.07529748        -6277.701     0.295
   3   3p3/2  1/2  -2   4      -2.01380979         1159.803     0.370
   3   3p1/2  1/2   1   4      -2.07616478         6363.628    -0.370
   3   3p3/2  3/2  -2   3      -2.01296812         3599.723     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.034
                                      (S)             4.056
  *********************************************************


          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    -430.20739917     -2312160.451    -0.990
   4   1s1/2  1/2  -1   1    -430.20739836      2312159.344     0.990
                                                     -1.106     0.000

   4   2s1/2 -1/2  -1   7     -48.04849774      -209131.843    -0.998
   4   2s1/2  1/2  -1   3     -48.05555470       209092.273     0.998
                                                    -39.570     0.000

   4   2p3/2 -3/2  -2   9     -40.10402224       -35190.425    -0.998
   4   2p3/2 -1/2  -2   4     -40.10585030       -11644.528    -0.340
   4   2p1/2 -1/2   1   5     -40.74129230       -61965.154     0.339
   4   2p3/2  1/2  -2   3     -40.10768869        11815.720     0.325
   4   2p1/2  1/2   1   3     -40.73949502        61800.745    -0.324
   4   2p3/2  3/2  -2   3     -40.10953758        35183.744     0.998
                                                      0.101     0.000

   4   3s1/2 -1/2  -1  11      -4.48035479       -29937.441    -1.000
   4   3s1/2  1/2  -1   3      -4.49692891        29954.926     1.000
                                                     17.485    -0.000

   4   3p3/2 -3/2  -2  13      -2.37355171        -4283.510    -1.000
   4   3p3/2 -1/2  -2   4      -2.37821788        -1247.094    -0.499
   4   3p1/2 -1/2   1   5      -2.46171727        -7747.635     0.499
   4   3p3/2  1/2  -2   4      -2.38347894         1761.476     0.129
   4   3p1/2  1/2   1   4      -2.45643097         7229.299    -0.129
   4   3p3/2  3/2  -2   3      -2.38964396         4287.468     1.000
                                                      0.005    -0.000

  ---------------------------------------------------------
                                                    -23.085
                                      (S)           -23.191
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001832

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41214294      -345274.922    -0.997
   5   1s1/2  1/2  -1   2    -109.41206944       345275.038     0.997
                                                      0.117    -0.000

   5   2s1/2 -1/2  -1  12      -6.76750643       -23352.328    -1.000
   5   2s1/2  1/2  -1   3      -6.76741773        23352.329     1.000
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  18      -3.97868168        -3547.518    -1.000
   5   2p3/2 -1/2  -2   4      -3.97864586        -1185.802    -0.330
   5   2p1/2 -1/2   1   5      -4.01096865        -6008.033     0.330
   5   2p3/2  1/2  -2   3      -3.97861011         1179.246     0.336
   5   2p1/2  1/2   1   3      -4.01100437         6014.573    -0.336
   5   2p3/2  3/2  -2   3      -3.97857444         3547.534     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.119
                                      (S)             0.118
  *********************************************************


          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    -355.65100406     -1761354.041    -0.992
   6   1s1/2  1/2  -1   2    -355.65098361      1761354.105     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16304610      -154129.605    -0.999
   6   2s1/2  1/2  -1   3     -38.16254224       154132.254     0.999
                                                      2.649    -0.000

   6   2p3/2 -3/2  -2  10     -31.29575795       -25846.159    -0.998
   6   2p3/2 -1/2  -2   3     -31.29562286        -8622.381    -0.332
   6   2p1/2 -1/2   1   5     -31.71848744       -45061.230     0.331
   6   2p3/2  1/2  -2   3     -31.29548786         8608.560     0.334
   6   2p1/2  1/2   1   3     -31.71861995        45074.596    -0.333
   6   2p3/2  3/2  -2   3     -31.29535295        25846.608     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39290704       -21261.335    -1.000
   6   3s1/2  1/2  -1   3      -3.39142591        21261.069     1.000
                                                     -0.267     0.000

   6   3p3/2 -3/2  -2  15      -1.65898080        -2975.473    -1.000
   6   3p3/2 -1/2  -2   4      -1.65847989        -1018.425    -0.306
   6   3p1/2 -1/2   1   5      -1.70628829        -5175.974     0.306
   6   3p3/2  1/2  -2   4      -1.65798928          967.460     0.360
   6   3p1/2  1/2   1   4      -1.70677939         5226.992    -0.360
   6   3p3/2  3/2  -2   3      -1.65750834         2975.407     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.430
                                      (S)             2.447
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001075

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05843798     -2023733.637    -0.991
   7   1s1/2  1/2  -1   2    -392.05840891      2023733.842     0.991
                                                      0.204    -0.000

   7   2s1/2 -1/2  -1   7     -43.01419463      -180156.791    -0.998
   7   2s1/2  1/2  -1   3     -43.01294400       180163.536     0.998
                                                      6.745    -0.000

   7   2p3/2 -3/2  -2   9     -35.61817904       -30275.873    -0.998
   7   2p3/2 -1/2  -2   3     -35.61784777       -10108.328    -0.331
   7   2p1/2 -1/2   1   5     -36.13781934       -52998.456     0.330
   7   2p3/2  1/2  -2   3     -35.61751691        10076.057     0.334
   7   2p1/2  1/2   1   3     -36.13814354        53029.571    -0.333
   7   2p3/2  3/2  -2   3     -35.61718646        30277.013     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95622005       -25420.134    -1.000
   7   3s1/2  1/2  -1   3      -3.95297076        25418.145     1.000
                                                     -1.989     0.000

   7   3p3/2 -3/2  -2  14      -2.03723313        -3606.824    -1.000
   7   3p3/2 -1/2  -2   4      -2.03613269        -1258.702    -0.286
   7   3p1/2 -1/2   1   5      -2.09672162        -6277.959     0.286
   7   3p3/2  1/2  -2   4      -2.03507092         1153.613     0.378
   7   3p1/2  1/2   1   4      -2.09778627         6383.493    -0.378
   7   3p3/2  3/2  -2   3      -2.03404403         3606.369     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.935
                                      (S)             4.960
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000859

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22323246     -2312163.842    -0.990
   8   1s1/2  1/2  -1   2    -430.22327040      2312162.012     0.990
                                                     -1.830     0.000

   8   2s1/2 -1/2  -1   7     -48.06129879      -209144.120    -0.998
   8   2s1/2  1/2  -1   3     -48.07243599       209082.032     0.998
                                                    -62.088     0.000

   8   2p3/2 -3/2  -2   9     -40.11732626       -35192.629    -0.998
   8   2p3/2 -1/2  -2   4     -40.12020689       -11596.530    -0.345
   8   2p1/2 -1/2   1   5     -40.75674284       -62011.856     0.344
   8   2p3/2  1/2  -2   3     -40.12311319        11867.202     0.320
   8   2p1/2  1/2   1   3     -40.75390099        61751.829    -0.319
   8   2p3/2  3/2  -2   3     -40.12604589        35182.142     0.998
                                                      0.159     0.000

   8   3s1/2 -1/2  -1  11      -4.48927346       -29945.407    -1.000
   8   3s1/2  1/2  -1   3      -4.51542081        29972.231     1.000
                                                     26.824    -0.000

   8   3p3/2 -3/2  -2  13      -2.38188900        -4285.943    -1.000
   8   3p3/2 -1/2  -2   4      -2.38870348        -1197.745    -0.576
   8   3p1/2 -1/2   1   5      -2.47731511        -7805.076     0.576
   8   3p3/2  1/2  -2   4      -2.39678468         2025.988     0.002
   8   3p1/2  1/2   1   4      -2.46919529         6970.774    -0.002
   8   3p3/2  3/2  -2   3      -2.40730519         4292.006     1.000
                                                      0.004    -0.000

  ---------------------------------------------------------
                                                    -36.931
                                      (S)           -37.094
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002328


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0331209886
                  INT       -0.0331209886     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005868270
                  INT       -0.0005868270     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000086536
                  INT        0.0000086536     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191268232
                  INT       -0.0191268232     RAT   1.0000000000
 IT   2  spin     DNS       -0.0006480638
                  INT       -0.0006480638     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002724004
                  INT       -0.0002724004     RAT   1.0000000000
 IT   3  charge   DNS        0.0052295162
                  INT        0.0052295162     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035528895
                  INT       -0.0035528895     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000382012
                  INT       -0.0000382012     RAT   1.0000000000
 IT   4  charge   DNS        0.0159039479
                  INT        0.0159039479     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041761916
                  INT       -0.0041761916     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001316870
                  INT        0.0001316870     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333432199
                  INT       -0.0333432199     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004648274
                  INT       -0.0004648274     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000158397
                  INT       -0.0000158397     RAT   1.0000000000
 IT   6  charge   DNS       -0.0525561246
                  INT       -0.0525561246     RAT   1.0000000000
 IT   6  spin     DNS       -0.0026057877
                  INT       -0.0026057877     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000535681
                  INT       -0.0000535681     RAT   1.0000000000
 IT   7  charge   DNS       -0.0488143592
                  INT       -0.0488143592     RAT   1.0000000000
 IT   7  spin     DNS       -0.0041976520
                  INT       -0.0041976520     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000350614
                  INT       -0.0000350614     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346376215
                  INT       -0.0346376215     RAT   1.0000000000
 IT   8  spin     DNS        0.0036408962
                  INT        0.0036408962     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0006190817
                  INT       -0.0006190817     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0053876278
 <SCF>:     TOTDOSEF    29.0272633221  TOTDOSEFX   29.0272633221

 <CHRDNS>:  TOTNOS       9.0053876278  DQ           0.0053876278
 <CHRDNS>:  TOTDOS      29.0272633221  TOTDOSX     29.0272633221


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00538763 els.
 E_F CORRECTION     -0.00018561
 NEW FERMI ENERGY    0.70005942


  33 E= 0.7001 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1146   1.0521    0.0015  -0.0012  -0.00000  0.00000    -3.24 s      0.14
  p    1.4767   1.5335   -0.0166  -0.0054   0.00097 -0.00000     0.03 ns     0.00
  d    1.4156   0.3190    0.0218   0.0008  -0.00326 -0.00005    -0.01 cor    0.14
  f    0.3655   0.0596    0.0011   0.0004  -0.00075  0.00002   -0.01
 sum   3.3724   2.9642    0.0078  -0.0053  -0.00304 -0.00003    -3.23 v+c   -3.08
 E_band         1.28671213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5635   -0.0009  -0.0014   0.00000  0.00000    -7.11 s      1.45
  p    2.5260   0.6580   -0.1364  -0.0014   0.00096 -0.00006    -0.07 ns    -0.01
  d   17.4642   2.6073   -0.7388  -0.0186   0.04645 -0.00092    -0.13 cor    1.44
  f    0.3695   0.0666    0.0008   0.0004  -0.00057  0.00002   -0.01
 sum  20.5084   3.8954   -0.8753  -0.0211   0.04685 -0.00096    -7.31 v+c   -5.87
 E_band         2.22628991 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6066   -0.0005  -0.0018   0.00000  0.00000    -8.85 s      4.06
  p    2.3379   0.7241   -0.1154  -0.0026   0.00117 -0.00005    -0.03 ns    -0.02
  d   17.0683   3.5930   -0.4424  -0.0498   0.04595  0.00022     0.23 cor    4.03
  f    0.3569   0.0633    0.0008   0.0004  -0.00059  0.00002   -0.01
 sum  19.9071   4.9870   -0.5575  -0.0538   0.04654  0.00019    -8.65 v+c   -4.62
 E_band         2.87504531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406   -0.0009   0.0010   0.00000 -0.00000     7.60 s    -23.19
  p    2.2679   0.7668   -0.1158   0.0015   0.00138 -0.00008    -0.11 ns     0.11
  d   15.2115   4.5969   -1.0151   0.1388   0.08925 -0.00140    -1.09 cor  -23.08
  f    0.3446   0.0604    0.0015   0.0005  -0.00055  0.00002   -0.01
 sum  17.9672   6.0648   -1.1304   0.1418   0.09008 -0.00146     6.40 v+c  -16.68
 E_band         3.50508190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2421   1.0389    0.0083  -0.0011  -0.00000  0.00000    -3.09 s      0.12
  p    1.4069   1.5389   -0.0110  -0.0046   0.00032  0.00000     0.02 ns     0.00
  d    1.8626   0.3741   -0.0632   0.0006  -0.00391 -0.00013    -0.01 cor    0.12
  f    0.3209   0.0630   -0.0111   0.0002  -0.00102 -0.00000   -0.00
 sum   3.8325   3.0149   -0.0770  -0.0049  -0.00461 -0.00013    -3.08 v+c   -2.96
 E_band         1.26261708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.5509    0.0028  -0.0012  -0.00000  0.00000    -5.99 s      2.45
  p    1.8962   0.7294   -0.0787  -0.0019   0.00048 -0.00001     0.00 ns    -0.02
  d   11.3720   2.5903   -0.1461  -0.0250   0.00629 -0.00032     0.00 cor    2.43
  f    0.3505   0.0690   -0.0117   0.0002  -0.00108 -0.00001   -0.00
 sum  13.8267   3.9396   -0.2336  -0.0280   0.00569 -0.00034    -5.99 v+c   -3.56
 E_band         2.15931176 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2113   0.5914    0.0033  -0.0016  -0.00000  0.00000    -7.68 s      4.96
  p    1.8101   0.7870   -0.0679  -0.0027   0.00045 -0.00001     0.02 ns    -0.03
  d   16.3903   3.5853    0.0333  -0.0546  -0.00109  0.00024     0.24 cor    4.93
  f    0.3364   0.0659   -0.0114   0.0002  -0.00104 -0.00000   -0.00
 sum  18.7481   5.0297   -0.0428  -0.0586  -0.00168  0.00023    -7.42 v+c   -2.49
 E_band         2.80125299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7001 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2175   0.6202    0.0032   0.0027  -0.00000 -0.00000    16.58 s    -37.09
  p    1.7982   0.8188   -0.0724   0.0037   0.00059 -0.00005    -0.10 ns     0.16
  d   21.4393   4.6079    0.8676   0.3233   0.11742 -0.00518    -3.36 cor  -36.93
  f    0.3232   0.0630   -0.0103   0.0004  -0.00100 -0.00000   -0.01
 sum  23.7781   6.1099    0.7880   0.3300   0.11702 -0.00523    13.11 v+c  -23.82
 E_band         3.45156765 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0273   9.0000             0.0695           -0.00172
 E_band         4.88281958 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964211682949802     
 <SCF>:   QEL    21.895381009000570     
 <SCF>:   QEL    22.987021761235628     
 <SCF>:   QEL    24.064784125713640     
 <SCF>:   QEL    13.014876983333522     
 <SCF>:   QEL    21.939599343028448     
 <SCF>:   QEL    23.029692008743002     
 <SCF>:   QEL    24.109931921230917     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96421  -0.03579   0.00000    1  -0.00869   0.00609
       2   721  22  21.89538  -0.10462  -0.00000    1  -0.00869   0.00609
       3   721  23  22.98702  -0.01298   0.00000    1  -0.00869   0.00609
       4   721  24  24.06478   0.06478   0.00000    1  -0.00869   0.00609
       5   721  13  13.01488   0.01488   0.00000    2   0.00869  -0.00609
       6   721  22  21.93960  -0.06040  -0.00000    2   0.00869  -0.00609
       7   721  23  23.02969   0.02969   0.00000    2   0.00869  -0.00609
       8   721  24  24.10993   0.10993   0.00000    2   0.00869  -0.00609

     total energy       -3090.30317962

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750950
 *******************************************************************************

     rms-error for type  1:  V =  8.5223D-03     B =  3.9496D-04
     rms-error for type  2:  V =  3.0107D-03     B =  1.1443D-03
     rms-error for type  3:  V =  1.1385D-02     B =  1.6882D-03
     rms-error for type  4:  V =  6.9935D-03     B =  1.4874D-02
     rms-error for type  5:  V =  8.2932D-03     B =  6.0921D-04
     rms-error for type  6:  V =  2.0673D-03     B =  4.8359D-04
     rms-error for type  7:  V =  5.4071D-03     B =  9.4671D-04
     rms-error for type  8:  V =  7.2804D-03     B =  8.5285D-03
     iter.  20     average:  V =  1.1385D-02     B =  1.4874D-02

     execution time for last iteration        13.349 sec


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


 *******************************************************************************
  20 ERR 0.114E-01 0.149E-01 EF  0.70006 -0.00019 D  29.027 M   0.0695  -0.0017
     ETOT      -3090.30317962    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387164     2     2    core     -
          Al     1  13   2  s  1/2      -6.750796     2     4    core     -
          Al     1  13   2  p  1/2      -3.993918
          Al     1  13   2  p  3/2      -3.961595     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619691     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130755     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686563
          Ti     2  22   2  p  3/2     -31.263566     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368158     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684308
          Ti     2  22   3  p  3/2      -1.636211     6    18    core     -

          V      3  23   1  s  1/2    -392.028253     2     2    core     -
          V      3  23   2  s  1/2     -42.984492     2     4    core     -
          V      3  23   2  p  1/2     -36.108750
          V      3  23   2  p  3/2     -35.588465     6    10    core     -
          V      3  23   3  s  1/2      -3.931760     2    12    core     -
          V      3  23   3  p  1/2      -2.075629
          V      3  23   3  p  3/2      -2.014203     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200152     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047621     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735572
          Cr     4  24   2  p  3/2     -40.102001     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488528     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458272
          Cr     4  24   3  p  3/2      -2.381572     6    18    core     -

          Al     5  13   1  s  1/2    -109.412164     2     2    core     -
          Al     5  13   2  s  1/2      -6.769133     2     4    core     -
          Al     5  13   2  p  1/2      -4.012479
          Al     5  13   2  p  3/2      -3.980123     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648255     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161521     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717087
          Ti     6  22   2  p  3/2     -31.294101     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392200     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706561
          Ti     6  22   3  p  3/2      -1.658286     6    18    core     -

          V      7  23   1  s  1/2    -392.055148     2     2    core     -
          V      7  23   2  s  1/2     -43.011828     2     4    core     -
          V      7  23   2  p  1/2     -36.136026
          V      7  23   2  p  3/2     -35.615743     6    10    core     -
          V      7  23   3  s  1/2      -3.954564     2    12    core     -
          V      7  23   3  p  1/2      -2.097212
          V      7  23   3  p  3/2      -2.035643     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217197     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063279     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751357
          Cr     8  24   2  p  3/2     -40.117774     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502363     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471454
          Cr     8  24   3  p  3/2      -2.394670     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38720241      -345270.797    -0.997
   1   1s1/2  1/2  -1   2    -109.38712468       345270.942     0.997
                                                      0.145    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084286       -23337.290    -1.000
   1   2s1/2  1/2  -1   3      -6.75074900        23337.287     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165225        -3543.898    -1.000
   1   2p3/2 -1/2  -2   4      -3.96161403        -1184.817    -0.330
   1   2p1/2 -1/2   1   5      -3.99389869        -6001.733     0.330
   1   2p3/2  1/2  -2   3      -3.96157591         1177.823     0.336
   1   2p1/2  1/2   1   3      -3.99393679         6008.711    -0.336
   1   2p3/2  3/2  -2   3      -3.96153787         3543.914     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61970169     -1761354.504    -0.992
   2   1s1/2  1/2  -1   2    -355.61968050      1761354.528     0.992
                                                      0.024    -0.000

   2   2s1/2 -1/2  -1   8     -38.13092802      -154128.256    -0.999
   2   2s1/2  1/2  -1   3     -38.13058218       154130.038     0.999
                                                      1.782    -0.000

   2   2p3/2 -3/2  -2  10     -31.26370569       -25846.132    -0.998
   2   2p3/2 -1/2  -2   3     -31.26361245        -8620.203    -0.332
   2   2p1/2 -1/2   1   5     -31.68651750       -45063.159     0.331
   2   2p3/2  1/2  -2   3     -31.26351925         8610.661     0.333
   2   2p1/2  1/2   1   3     -31.68660903        45072.394    -0.333
   2   2p3/2  3/2  -2   3     -31.26342609        25846.435     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36866283       -21222.149    -1.000
   2   3s1/2  1/2  -1   3      -3.36765317        21221.954     1.000
                                                     -0.195     0.000

   2   3p3/2 -3/2  -2  14      -1.63671300        -2966.519    -1.000
   2   3p3/2 -1/2  -2   4      -1.63637361        -1006.748    -0.314
   2   3p1/2 -1/2   1   5      -1.68414512        -5169.416     0.314
   2   3p3/2  1/2  -2   3      -1.63603897          971.972     0.352
   2   3p1/2  1/2   1   3      -1.68448009         5204.227    -0.351
   2   3p3/2  3/2  -2   3      -1.63570890         2966.474     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.598
                                      (S)             1.611
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000882

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02826882     -2023731.664    -0.991
   3   1s1/2  1/2  -1   2    -392.02823783      2023731.840     0.991
                                                      0.176    -0.000

   3   2s1/2 -1/2  -1   7     -42.98504793      -180153.260    -0.998
   3   2s1/2  1/2  -1   3     -42.98393582       180159.236     0.998
                                                      5.975    -0.000

   3   2p3/2 -3/2  -2   9     -35.58890740       -30275.213    -0.998
   3   2p3/2 -1/2  -2   3     -35.58861239       -10106.313    -0.331
   3   2p1/2 -1/2   1   5     -36.10860621       -52998.922     0.330
   3   2p3/2  1/2  -2   3     -35.58831770        10077.571     0.334
   3   2p1/2  1/2   1   3     -36.10889499        53026.642    -0.333
   3   2p3/2  3/2  -2   3     -35.58802335        30276.224     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320986       -25388.640    -1.000
   3   3s1/2  1/2  -1   3      -3.93031050        25386.933     1.000
                                                     -1.707     0.000

   3   3p3/2 -3/2  -2  14      -2.01562712        -3599.326    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464776        -1249.822    -0.291
   3   3p1/2 -1/2   1   5      -2.07518317        -6271.661     0.291
   3   3p3/2  1/2  -2   4      -2.01369918         1155.937     0.373
   3   3p1/2  1/2   1   4      -2.07613423         6365.922    -0.373
   3   3p3/2  3/2  -2   3      -2.01277863         3598.940     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.421
                                      (S)             4.445
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000952

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20015849     -2312156.868    -0.990
   4   1s1/2  1/2  -1   2    -430.20014569      2312155.962     0.990
                                                     -0.906     0.000

   4   2s1/2 -1/2  -1   7     -48.04462922      -209121.282    -0.998
   4   2s1/2  1/2  -1   3     -48.05061248       209087.621     0.998
                                                    -33.661     0.000

   4   2p3/2 -3/2  -2   9     -40.09966522       -35188.328    -0.998
   4   2p3/2 -1/2  -2   4     -40.10121481       -11656.789    -0.339
   4   2p1/2 -1/2   1   5     -40.73634094       -61950.094     0.338
   4   2p3/2  1/2  -2   3     -40.10277182        11801.774     0.326
   4   2p1/2  1/2   1   3     -40.73481891        61810.878    -0.325
   4   2p3/2  3/2  -2   3     -40.10433635        35182.645     0.998
                                                      0.086     0.000

   4   3s1/2 -1/2  -1  11      -4.48152299       -29930.756    -1.000
   4   3s1/2  1/2  -1   3      -4.49553276        29946.009     1.000
                                                     15.254    -0.000

   4   3p3/2 -3/2  -2  13      -2.37477746        -4282.319    -1.000
   4   3p3/2 -1/2  -2   4      -2.37880285        -1266.231    -0.476
   4   3p1/2 -1/2   1   5      -2.46105185        -7725.209     0.476
   4   3p3/2  1/2  -2   4      -2.38326988         1698.660     0.163
   4   3p1/2  1/2   1   4      -2.45656285         7289.329    -0.163
   4   3p3/2  3/2  -2   3      -2.38836609         4285.772     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -19.225
                                      (S)           -19.313
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001521

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41219963      -345274.728    -0.997
   5   1s1/2  1/2  -1   2    -109.41212874       345274.844     0.997
                                                      0.116    -0.000

   5   2s1/2 -1/2  -1  12      -6.76917613       -23351.353    -1.000
   5   2s1/2  1/2  -1   3      -6.76909036        23351.358     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.98017507        -3547.262    -1.000
   5   2p3/2 -1/2  -2   4      -3.98014035        -1185.615    -0.330
   5   2p1/2 -1/2   1   5      -4.01246147        -6007.697     0.330
   5   2p3/2  1/2  -2   3      -3.98010571         1179.261     0.336
   5   2p1/2  1/2   1   3      -4.01249608         6014.035    -0.336
   5   2p3/2  3/2  -2   3      -3.98007114         3547.279     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64826474     -1761352.695    -0.992
   6   1s1/2  1/2  -1   2    -355.64824530      1761352.762     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16178138      -154126.629    -0.999
   6   2s1/2  1/2  -1   3     -38.16126128       154129.374     0.999
                                                      2.746    -0.000

   6   2p3/2 -3/2  -2  10     -31.29431008       -25845.468    -0.998
   6   2p3/2 -1/2  -2   3     -31.29417081        -8622.368    -0.332
   6   2p1/2 -1/2   1   5     -31.71701880       -45059.841     0.331
   6   2p3/2  1/2  -2   3     -31.29403163         8608.120     0.334
   6   2p1/2  1/2   1   3     -31.71715539        45073.618    -0.333
   6   2p3/2  3/2  -2   3     -31.29389254        25845.934     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39296496       -21259.763    -1.000
   6   3s1/2  1/2  -1   3      -3.39143503        21259.484     1.000
                                                     -0.279     0.000

   6   3p3/2 -3/2  -2  15      -1.65904692        -2975.214    -1.000
   6   3p3/2 -1/2  -2   4      -1.65852917        -1019.254    -0.305
   6   3p1/2 -1/2   1   5      -1.70631828        -5174.594     0.305
   6   3p3/2  1/2  -2   4      -1.65802241          966.608     0.361
   6   3p1/2  1/2   1   4      -1.70682555         5227.295    -0.361
   6   3p3/2  3/2  -2   3      -1.65752596         2975.146     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.515
                                      (S)             2.533
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001116

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05516199     -2023732.221    -0.991
   7   1s1/2  1/2  -1   2    -392.05513430      2023732.435     0.991
                                                      0.214    -0.000

   7   2s1/2 -1/2  -1   7     -43.01249523      -180153.126    -0.998
   7   2s1/2  1/2  -1   3     -43.01116078       180160.344     0.998
                                                      7.218    -0.000

   7   2p3/2 -3/2  -2   9     -35.61627159       -30275.056    -0.998
   7   2p3/2 -1/2  -2   3     -35.61591847       -10109.138    -0.331
   7   2p1/2 -1/2   1   5     -36.13585377       -52996.080     0.330
   7   2p3/2  1/2  -2   3     -35.61556582        10074.742     0.334
   7   2p1/2  1/2   1   3     -36.13619929        53029.239    -0.334
   7   2p3/2  3/2  -2   3     -35.61521363        30276.277     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95629666       -25417.310    -1.000
   7   3s1/2  1/2  -1   3      -3.95283188        25415.153     1.000
                                                     -2.157     0.000

   7   3p3/2 -3/2  -2  14      -2.03734281        -3606.310    -1.000
   7   3p3/2 -1/2  -2   4      -2.03616714        -1262.537    -0.283
   7   3p1/2 -1/2   1   5      -2.09668673        -6272.990     0.283
   7   3p3/2  1/2  -2   4      -2.03503556         1150.501     0.381
   7   3p1/2  1/2   1   4      -2.09782142         6385.508    -0.381
   7   3p3/2  3/2  -2   3      -2.03394347         3605.817     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.249
                                      (S)             5.276
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000912

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21718198     -2312160.797    -0.990
   8   1s1/2  1/2  -1   2    -430.21721108      2312159.075     0.990
                                                     -1.721     0.000

   8   2s1/2 -1/2  -1   7     -48.05796684      -209136.236    -0.998
   8   2s1/2  1/2  -1   3     -48.06859211       209076.926     0.998
                                                    -59.310     0.000

   8   2p3/2 -3/2  -2   9     -40.11361658       -35191.019    -0.998
   8   2p3/2 -1/2  -2   4     -40.11636488       -11602.096    -0.344
   8   2p1/2 -1/2   1   5     -40.75273564       -62003.682     0.343
   8   2p3/2  1/2  -2   3     -40.11913655        11860.225     0.321
   8   2p1/2  1/2   1   3     -40.75002556        61755.722    -0.320
   8   2p3/2  3/2  -2   3     -40.12193221        35181.002     0.998
                                                      0.152     0.000

   8   3s1/2 -1/2  -1  11      -4.48991073       -29939.593    -1.000
   8   3s1/2  1/2  -1   3      -4.51481546        29965.545     1.000
                                                     25.952    -0.000

   8   3p3/2 -3/2  -2  13      -2.38257188        -4284.919    -1.000
   8   3p3/2 -1/2  -2   4      -2.38912508        -1202.179    -0.567
   8   3p1/2 -1/2   1   5      -2.47701844        -7798.169     0.567
   8   3p3/2  1/2  -2   4      -2.39685136         1988.604     0.019
   8   3p1/2  1/2   1   4      -2.46925483         7005.882    -0.018
   8   3p3/2  3/2  -2   3      -2.40676872         4290.783     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -34.926
                                      (S)           -35.079
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002205


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330944465
                  INT       -0.0330944465     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005164397
                  INT       -0.0005164397     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000077627
                  INT        0.0000077627     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191820179
                  INT       -0.0191820179     RAT   1.0000000000
 IT   2  spin     DNS       -0.0007965556
                  INT       -0.0007965556     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002415913
                  INT       -0.0002415913     RAT   1.0000000000
 IT   3  charge   DNS        0.0052992001
                  INT        0.0052992001     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035483982
                  INT       -0.0035483982     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000231534
                  INT       -0.0000231534     RAT   1.0000000000
 IT   4  charge   DNS        0.0161060412
                  INT        0.0161060412     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039743807
                  INT       -0.0039743807     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001155354
                  INT        0.0001155354     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333217867
                  INT       -0.0333217867     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004275059
                  INT       -0.0004275059     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000140608
                  INT       -0.0000140608     RAT   1.0000000000
 IT   6  charge   DNS       -0.0524887471
                  INT       -0.0524887471     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023573267
                  INT       -0.0023573267     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000448963
                  INT       -0.0000448963     RAT   1.0000000000
 IT   7  charge   DNS       -0.0487328839
                  INT       -0.0487328839     RAT   1.0000000000
 IT   7  spin     DNS       -0.0037250427
                  INT       -0.0037250427     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000296723
                  INT       -0.0000296723     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345704927
                  INT       -0.0345704927     RAT   1.0000000000
 IT   8  spin     DNS        0.0039610576
                  INT        0.0039610576     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005891686
                  INT       -0.0005891686     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0034096890
 <SCF>:     TOTDOSEF    29.0202615371  TOTDOSEFX   29.0202615371

 <CHRDNS>:  TOTNOS       9.0034096890  DQ           0.0034096890
 <CHRDNS>:  TOTDOS      29.0202615371  TOTDOSX     29.0202615371


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00340969 els.
 E_F CORRECTION     -0.00011749
 NEW FERMI ENERGY    0.69994193


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1147   1.0524    0.0017  -0.0011  -0.00000  0.00000    -2.88 s      0.14
  p    1.4788   1.5337   -0.0099  -0.0048   0.00091 -0.00000     0.02 ns     0.00
  d    1.4138   0.3190    0.0224   0.0007  -0.00302 -0.00005    -0.01 cor    0.14
  f    0.3651   0.0596    0.0017   0.0004  -0.00070  0.00001   -0.01
 sum   3.3725   2.9647    0.0159  -0.0048  -0.00281 -0.00003    -2.88 v+c   -2.73
 E_band         1.28653478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1490   0.5635   -0.0004  -0.0013   0.00000  0.00000    -6.55 s      1.61
  p    2.5313   0.6579   -0.1165  -0.0016   0.00089 -0.00006    -0.06 ns    -0.01
  d   17.4997   2.6071   -0.7034  -0.0190   0.04461 -0.00080    -0.11 cor    1.60
  f    0.3692   0.0666    0.0015   0.0004  -0.00054  0.00002   -0.00
 sum  20.5493   3.8950   -0.8187  -0.0215   0.04495 -0.00084    -6.72 v+c   -5.13
 E_band         2.22569111 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1442   0.6067    0.0000  -0.0017   0.00000  0.00000    -8.43 s      4.45
  p    2.3423   0.7241   -0.0969  -0.0027   0.00107 -0.00004    -0.02 ns    -0.02
  d   17.0948   3.5932   -0.3801  -0.0510   0.04032  0.00032     0.26 cor    4.42
  f    0.3567   0.0633    0.0015   0.0003  -0.00056  0.00002   -0.00
 sum  19.9380   4.9873   -0.4755  -0.0551   0.04083  0.00029    -8.19 v+c   -3.77
 E_band         2.87462186 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1435   0.6407   -0.0003   0.0007   0.00000 -0.00000     5.86 s    -19.31
  p    2.2723   0.7667   -0.0969   0.0009   0.00125 -0.00007    -0.09 ns     0.09
  d   15.1970   4.5981   -0.8438   0.1138   0.07701 -0.00116    -0.90 cor  -19.22
  f    0.3444   0.0604    0.0020   0.0004  -0.00052  0.00002   -0.01
 sum  17.9571   6.0659   -0.9390   0.1158   0.07774 -0.00121     4.87 v+c  -14.35
 E_band         3.50520362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2419   1.0389    0.0080  -0.0010  -0.00000  0.00000    -2.53 s      0.12
  p    1.4088   1.5384   -0.0055  -0.0041   0.00026  0.00000     0.02 ns     0.00
  d    1.8638   0.3739   -0.0553   0.0003  -0.00326 -0.00012    -0.01 cor    0.12
  f    0.3211   0.0630   -0.0095   0.0001  -0.00088 -0.00000   -0.00
 sum   3.8355   3.0143   -0.0623  -0.0046  -0.00389 -0.00012    -2.51 v+c   -2.39
 E_band         1.26215752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2079   0.5508    0.0032  -0.0011  -0.00000  0.00000    -5.45 s      2.53
  p    1.8989   0.7293   -0.0643  -0.0020   0.00038 -0.00001     0.01 ns    -0.02
  d   11.3665   2.5896   -0.0973  -0.0235   0.00468 -0.00024     0.01 cor    2.52
  f    0.3507   0.0690   -0.0099   0.0001  -0.00093 -0.00001   -0.00
 sum  13.8240   3.9387   -0.1684  -0.0265   0.00413 -0.00026    -5.44 v+c   -2.92
 E_band         2.15838808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2112   0.5914    0.0037  -0.0015  -0.00000  0.00000    -7.22 s      5.28
  p    1.8124   0.7870   -0.0547  -0.0027   0.00035 -0.00000     0.02 ns    -0.03
  d   16.3745   3.5849    0.0683  -0.0531  -0.00241  0.00032     0.26 cor    5.25
  f    0.3367   0.0659   -0.0097   0.0001  -0.00090 -0.00001   -0.00
 sum  18.7348   5.0293    0.0076  -0.0572  -0.00296  0.00031    -6.94 v+c   -1.69
 E_band         2.80037534 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.6201    0.0036   0.0026  -0.00000 -0.00000    16.01 s    -35.08
  p    1.8009   0.8186   -0.0592   0.0033   0.00048 -0.00005    -0.09 ns     0.15
  d   21.3984   4.6081    0.8409   0.3108   0.11263 -0.00492    -3.21 cor  -34.93
  f    0.3233   0.0630   -0.0087   0.0003  -0.00086 -0.00000   -0.00
 sum  23.7400   6.1098    0.7766   0.3170   0.11225 -0.00497    12.70 v+c  -22.22
 E_band         3.45094824 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0203   9.0000             0.0605           -0.00151
 E_band         4.88182480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964668820824739     
 <SCF>:   QEL    21.894996513397899     
 <SCF>:   QEL    22.987348874131300     
 <SCF>:   QEL    24.065929760713807     
 <SCF>:   QEL    13.014256298633560     
 <SCF>:   QEL    21.938701827369059     
 <SCF>:   QEL    23.029300693125929     
 <SCF>:   QEL    24.109815814981527     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96467  -0.03533   0.00000    1  -0.00814   0.00570
       2   721  22  21.89500  -0.10500  -0.00000    1  -0.00814   0.00570
       3   721  23  22.98735  -0.01265  -0.00000    1  -0.00814   0.00570
       4   721  24  24.06593   0.06593   0.00000    1  -0.00814   0.00570
       5   721  13  13.01426   0.01426   0.00000    2   0.00814  -0.00570
       6   721  22  21.93870  -0.06130  -0.00000    2   0.00814  -0.00570
       7   721  23  23.02930   0.02930   0.00000    2   0.00814  -0.00570
       8   721  24  24.10982   0.10982   0.00000    2   0.00814  -0.00570

     total energy       -3090.30320824

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750943
 *******************************************************************************

     rms-error for type  1:  V =  4.3146D-03     B =  6.5507D-04
     rms-error for type  2:  V =  7.0972D-03     B =  8.4261D-04
     rms-error for type  3:  V =  8.8952D-03     B =  1.0793D-03
     rms-error for type  4:  V =  3.4455D-03     B =  1.2064D-02
     rms-error for type  5:  V =  3.4207D-03     B =  6.8298D-04
     rms-error for type  6:  V =  4.8587D-03     B =  5.9203D-04
     rms-error for type  7:  V =  1.8323D-03     B =  3.0981D-04
     rms-error for type  8:  V =  9.8424D-03     B =  6.5700D-03
     iter.  21     average:  V =  9.8424D-03     B =  1.2064D-02

     execution time for last iteration        13.348 sec


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


 *******************************************************************************
  21 ERR 0.984E-02 0.121E-01 EF  0.69994 -0.00012 D  29.020 M   0.0605  -0.0015
     ETOT      -3090.30320824    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387143     2     2    core     -
          Al     1  13   2  s  1/2      -6.751082     2     4    core     -
          Al     1  13   2  p  1/2      -3.994170
          Al     1  13   2  p  3/2      -3.961848     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619139     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130461     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686234
          Ti     2  22   2  p  3/2     -31.263239     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368157     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684313
          Ti     2  22   3  p  3/2      -1.636217     6    18    core     -

          V      3  23   1  s  1/2    -392.027627     2     2    core     -
          V      3  23   2  s  1/2     -42.984126     2     4    core     -
          V      3  23   2  p  1/2     -36.108347
          V      3  23   2  p  3/2     -35.588065     6    10    core     -
          V      3  23   3  s  1/2      -3.931755     2    12    core     -
          V      3  23   3  p  1/2      -2.075633
          V      3  23   3  p  3/2      -2.014209     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199230     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047035     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734937
          Cr     4  24   2  p  3/2     -40.101369     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488545     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458297
          Cr     4  24   3  p  3/2      -2.381601     6    18    core     -

          Al     5  13   1  s  1/2    -109.412339     2     2    core     -
          Al     5  13   2  s  1/2      -6.769553     2     4    core     -
          Al     5  13   2  p  1/2      -4.012868
          Al     5  13   2  p  3/2      -3.980513     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647885     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161367     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716903
          Ti     6  22   2  p  3/2     -31.293919     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392251     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706612
          Ti     6  22   3  p  3/2      -1.658338     6    18    core     -

          V      7  23   1  s  1/2    -392.054731     2     2    core     -
          V      7  23   2  s  1/2     -43.011617     2     4    core     -
          V      7  23   2  p  1/2     -36.135786
          V      7  23   2  p  3/2     -35.615504     6    10    core     -
          V      7  23   3  s  1/2      -3.954597     2    12    core     -
          V      7  23   3  p  1/2      -2.097248
          V      7  23   3  p  3/2      -2.035680     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216461     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062834     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750869
          Cr     8  24   2  p  3/2     -40.117290     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502410     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471504
          Cr     8  24   3  p  3/2      -2.394722     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38718148      -345270.765    -0.997
   1   1s1/2  1/2  -1   2    -109.38710476       345270.909     0.997
                                                      0.144    -0.000

   1   2s1/2 -1/2  -1  12      -6.75112845       -23337.078    -1.000
   1   2s1/2  1/2  -1   3      -6.75103583        23337.075     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96190451        -3543.844    -1.000
   1   2p3/2 -1/2  -2   4      -3.96186678        -1184.753    -0.330
   1   2p1/2 -1/2   1   5      -3.99415134        -6001.685     0.330
   1   2p3/2  1/2  -2   3      -3.96182914         1177.849     0.336
   1   2p1/2  1/2   1   3      -3.99418896         6008.574    -0.336
   1   2p3/2  3/2  -2   3      -3.96179159         3543.860     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61914959     -1761354.271    -0.992
   2   1s1/2  1/2  -1   2    -355.61912852      1761354.297     0.992
                                                      0.026    -0.000

   2   2s1/2 -1/2  -1   8     -38.13063731      -154127.683    -0.999
   2   2s1/2  1/2  -1   3     -38.13028487       154129.502     0.999
                                                      1.819    -0.000

   2   2p3/2 -3/2  -2  10     -31.26338165       -25846.003    -0.998
   2   2p3/2 -1/2  -2   3     -31.26328667        -8620.251    -0.332
   2   2p1/2 -1/2   1   5     -31.68618772       -45062.855     0.331
   2   2p3/2  1/2  -2   3     -31.26319173         8610.530     0.333
   2   2p1/2  1/2   1   3     -31.68628095        45072.263    -0.333
   2   2p3/2  3/2  -2   3     -31.26309683        25846.312     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36867154       -21221.691    -1.000
   2   3s1/2  1/2  -1   3      -3.36764182        21221.494     1.000
                                                     -0.198     0.000

   2   3p3/2 -3/2  -2  14      -1.63672899        -2966.435    -1.000
   2   3p3/2 -1/2  -2   4      -1.63638275        -1007.087    -0.314
   2   3p1/2 -1/2   1   5      -1.68414656        -5168.901     0.314
   2   3p3/2  1/2  -2   3      -1.63604147          971.619     0.352
   2   3p1/2  1/2   1   3      -1.68448819         5204.405    -0.352
   2   3p3/2  3/2  -2   3      -1.63570493         2966.390     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.634
                                      (S)             1.647
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000900

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02764216     -2023731.437    -0.991
   3   1s1/2  1/2  -1   2    -392.02761147      2023731.616     0.991
                                                      0.180    -0.000

   3   2s1/2 -1/2  -1   7     -42.98469350      -180152.568    -0.998
   3   2s1/2  1/2  -1   3     -42.98355853       180158.672     0.998
                                                      6.104    -0.000

   3   2p3/2 -3/2  -2   9     -35.58851563       -30275.064    -0.998
   3   2p3/2 -1/2  -2   3     -35.58821464       -10106.559    -0.331
   3   2p1/2 -1/2   1   5     -36.10819996       -52998.402     0.330
   3   2p3/2  1/2  -2   3     -35.58791400        10077.235     0.334
   3   2p1/2  1/2   1   3     -36.10849458        53026.680    -0.333
   3   2p3/2  3/2  -2   3     -35.58761369        30276.096     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.93323439       -25387.960    -1.000
   3   3s1/2  1/2  -1   3      -3.93027566        25386.211     1.000
                                                     -1.749     0.000

   3   3p3/2 -3/2  -2  14      -2.01566233        -3599.197    -1.000
   3   3p3/2 -1/2  -2   4      -2.01466239        -1250.866    -0.290
   3   3p1/2 -1/2   1   5      -2.07517857        -6270.335     0.290
   3   3p3/2  1/2  -2   4      -2.01369453         1155.065     0.374
   3   3p1/2  1/2   1   4      -2.07614897         6366.521    -0.374
   3   3p3/2  3/2  -2   3      -2.01275583         3598.801     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.510
                                      (S)             4.535
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000970

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19923729     -2312156.453    -0.990
   4   1s1/2  1/2  -1   2    -430.19922220      2312155.599     0.990
                                                     -0.855     0.000

   4   2s1/2 -1/2  -1   7     -48.04418613      -209119.540    -0.998
   4   2s1/2  1/2  -1   3     -48.04988379       209087.459     0.998
                                                    -32.081     0.000

   4   2p3/2 -3/2  -2   9     -40.09914566       -35187.998    -0.998
   4   2p3/2 -1/2  -2   4     -40.10062122       -11660.129    -0.339
   4   2p1/2 -1/2   1   5     -40.73566815       -61946.481     0.338
   4   2p3/2  1/2  -2   3     -40.10210350        11798.155     0.326
   4   2p1/2  1/2   1   3     -40.73421921        61813.954    -0.325
   4   2p3/2  3/2  -2   3     -40.10359259        35182.582     0.998
                                                      0.082     0.000

   4   3s1/2 -1/2  -1  11      -4.48187942       -29929.924    -1.000
   4   3s1/2  1/2  -1   3      -4.49521074        29944.552     1.000
                                                     14.628    -0.000

   4   3p3/2 -3/2  -2  13      -2.37513730        -4282.183    -1.000
   4   3p3/2 -1/2  -2   4      -2.37898857        -1271.821    -0.470
   4   3p1/2 -1/2   1   5      -2.46092012        -7719.110     0.470
   4   3p3/2  1/2  -2   4      -2.38324372         1682.756     0.172
   4   3p1/2  1/2   1   4      -2.45664390         7304.866    -0.172
   4   3p3/2  3/2  -2   3      -2.38806452         4285.494     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -18.224
                                      (S)           -18.307
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001440

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41237338      -345274.740    -0.997
   5   1s1/2  1/2  -1   2    -109.41230386       345274.854     0.997
                                                      0.114    -0.000

   5   2s1/2 -1/2  -1  12      -6.76959489       -23351.222    -1.000
   5   2s1/2  1/2  -1   3      -6.76951068        23351.227     1.000
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  18      -3.98056369        -3547.228    -1.000
   5   2p3/2 -1/2  -2   4      -3.98052958        -1185.547    -0.330
   5   2p1/2 -1/2   1   5      -4.01285092        -6007.694     0.330
   5   2p3/2  1/2  -2   3      -3.98049554         1179.305     0.336
   5   2p1/2  1/2   1   3      -4.01288493         6013.921    -0.336
   5   2p3/2  3/2  -2   3      -3.98046158         3547.244     1.000
                                                      0.000     0.000

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


          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    -355.64789453     -1761352.523    -0.992
   6   1s1/2  1/2  -1   2    -355.64787541      1761352.590     0.992
                                                      0.067    -0.000

   6   2s1/2 -1/2  -1   8     -38.16162679      -154126.191    -0.999
   6   2s1/2  1/2  -1   3     -38.16110651       154128.940     0.999
                                                      2.749    -0.000

   6   2p3/2 -3/2  -2  10     -31.29412798       -25845.365    -0.998
   6   2p3/2 -1/2  -2   3     -31.29398870        -8622.335    -0.332
   6   2p1/2 -1/2   1   5     -31.71683481       -45059.663     0.331
   6   2p3/2  1/2  -2   3     -31.29384950         8608.085     0.334
   6   2p1/2  1/2   1   3     -31.71697142        45073.442    -0.333
   6   2p3/2  3/2  -2   3     -31.29371039        25845.832     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39301659       -21259.514    -1.000
   6   3s1/2  1/2  -1   3      -3.39148567        21259.234     1.000
                                                     -0.280     0.000

   6   3p3/2 -3/2  -2  15      -1.65909882        -2975.176    -1.000
   6   3p3/2 -1/2  -2   4      -1.65858071        -1019.261    -0.305
   6   3p1/2 -1/2   1   5      -1.70636885        -5174.506     0.305
   6   3p3/2  1/2  -2   4      -1.65807359          966.579     0.361
   6   3p1/2  1/2   1   4      -1.70687647         5227.243    -0.361
   6   3p3/2  3/2  -2   3      -1.65757681         2975.108     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.519
                                      (S)             2.536
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001119

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05474420     -2023732.063    -0.991
   7   1s1/2  1/2  -1   2    -392.05471705      2023732.279     0.991
                                                      0.216    -0.000

   7   2s1/2 -1/2  -1   7     -43.01229142      -180152.622    -0.998
   7   2s1/2  1/2  -1   3     -43.01094344       180159.919     0.998
                                                      7.297    -0.000

   7   2p3/2 -3/2  -2   9     -35.61603848       -30274.943    -0.998
   7   2p3/2 -1/2  -2   3     -35.61568187       -10109.273    -0.331
   7   2p1/2 -1/2   1   5     -36.13561172       -52995.732     0.330
   7   2p3/2  1/2  -2   3     -35.61532573        10074.538     0.335
   7   2p1/2  1/2   1   3     -36.13596064        53029.216    -0.334
   7   2p3/2  3/2  -2   3     -35.61497008        30276.177     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95634720       -25416.908    -1.000
   7   3s1/2  1/2  -1   3      -3.95284756        25414.720     1.000
                                                     -2.188     0.000

   7   3p3/2 -3/2  -2  14      -2.03739679        -3606.241    -1.000
   7   3p3/2 -1/2  -2   4      -2.03620895        -1263.163    -0.282
   7   3p1/2 -1/2   1   5      -2.09671765        -6272.207     0.282
   7   3p3/2  1/2  -2   4      -2.03506613         1150.006     0.381
   7   3p1/2  1/2   1   4      -2.09786364         6385.853    -0.381
   7   3p3/2  3/2  -2   3      -2.03396355         3605.741     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.299
                                      (S)             5.326
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000921

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21644682     -2312160.453    -0.990
   8   1s1/2  1/2  -1   2    -430.21647437      2312158.758     0.990
                                                     -1.695     0.000

   8   2s1/2 -1/2  -1   7     -48.05759087      -209135.060    -0.998
   8   2s1/2  1/2  -1   3     -48.06807855       209076.504     0.998
                                                    -58.556     0.000

   8   2p3/2 -3/2  -2   9     -40.11318653       -35190.787    -0.998
   8   2p3/2 -1/2  -2   4     -40.11589936       -11603.656    -0.344
   8   2p1/2 -1/2   1   5     -40.75222989       -62001.840     0.343
   8   2p3/2  1/2  -2   3     -40.11863495        11858.424     0.321
   8   2p1/2  1/2   1   3     -40.74955510        61757.111    -0.320
   8   2p3/2  3/2  -2   3     -40.12139391        35180.898     0.998
                                                      0.150     0.000

   8   3s1/2 -1/2  -1  11      -4.49012272       -29938.870    -1.000
   8   3s1/2  1/2  -1   3      -4.51469746        29964.558     1.000
                                                     25.688    -0.000

   8   3p3/2 -3/2  -2  13      -2.38278580        -4284.803    -1.000
   8   3p3/2 -1/2  -2   4      -2.38926890        -1203.483    -0.564
   8   3p1/2 -1/2   1   5      -2.47697662        -7796.525     0.564
   8   3p3/2  1/2  -2   4      -2.39690045         1978.867     0.023
   8   3p1/2  1/2   1   4      -2.46930812         7015.339    -0.023
   8   3p3/2  3/2  -2   3      -2.40665971         4290.607     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -34.411
                                      (S)           -34.562
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002174


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330692821
                  INT       -0.0330692821     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004985479
                  INT       -0.0004985479     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000075408
                  INT        0.0000075408     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192780049
                  INT       -0.0192780049     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008174291
                  INT       -0.0008174291     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002345565
                  INT       -0.0002345565     RAT   1.0000000000
 IT   3  charge   DNS        0.0053062897
                  INT        0.0053062897     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035378244
                  INT       -0.0035378244     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000199802
                  INT       -0.0000199802     RAT   1.0000000000
 IT   4  charge   DNS        0.0162057368
                  INT        0.0162057368     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039129816
                  INT       -0.0039129816     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001108031
                  INT        0.0001108031     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333074976
                  INT       -0.0333074976     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004168273
                  INT       -0.0004168273     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000135413
                  INT       -0.0000135413     RAT   1.0000000000
 IT   6  charge   DNS       -0.0524415675
                  INT       -0.0524415675     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022902501
                  INT       -0.0022902501     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000426258
                  INT       -0.0000426258     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486606436
                  INT       -0.0486606436     RAT   1.0000000000
 IT   7  spin     DNS       -0.0036010639
                  INT       -0.0036010639     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000282237
                  INT       -0.0000282237     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344932042
                  INT       -0.0344932042     RAT   1.0000000000
 IT   8  spin     DNS        0.0040390974
                  INT        0.0040390974     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005804252
                  INT       -0.0005804252     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0011909836
 <SCF>:     TOTDOSEF    29.0417275160  TOTDOSEFX   29.0417275160

 <CHRDNS>:  TOTNOS       9.0011909836  DQ           0.0011909836
 <CHRDNS>:  TOTDOS      29.0417275160  TOTDOSX     29.0417275160


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00119098 els.
 E_F CORRECTION     -0.00004101
 NEW FERMI ENERGY    0.69990092


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1148   1.0524    0.0017  -0.0010  -0.00000  0.00000    -2.80 s      0.14
  p    1.4815   1.5337   -0.0084  -0.0047   0.00090 -0.00000     0.02 ns     0.00
  d    1.4132   0.3189    0.0225   0.0007  -0.00296 -0.00004    -0.01 cor    0.14
  f    0.3651   0.0596    0.0019   0.0004  -0.00069  0.00001   -0.01
 sum   3.3746   2.9646    0.0176  -0.0047  -0.00275 -0.00003    -2.79 v+c   -2.65
 E_band         1.28641734 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1492   0.5635   -0.0002  -0.0013   0.00000  0.00000    -6.41 s      1.65
  p    2.5372   0.6578   -0.1117  -0.0016   0.00086 -0.00006    -0.06 ns    -0.01
  d   17.5222   2.6069   -0.6942  -0.0191   0.04391 -0.00077    -0.10 cor    1.63
  f    0.3693   0.0666    0.0017   0.0003  -0.00053  0.00002   -0.00
 sum  20.5779   3.8948   -0.8044  -0.0216   0.04424 -0.00081    -6.57 v+c   -4.94
 E_band         2.22540451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1444   0.6067    0.0001  -0.0016  -0.00000  0.00000    -8.31 s      4.53
  p    2.3477   0.7241   -0.0925  -0.0027   0.00104 -0.00004    -0.02 ns    -0.02
  d   17.1243   3.5932   -0.3662  -0.0513   0.03887  0.00034     0.27 cor    4.51
  f    0.3568   0.0633    0.0016   0.0003  -0.00055  0.00002   -0.00
 sum  19.9732   4.9874   -0.4570  -0.0553   0.03936  0.00032    -8.07 v+c   -3.56
 E_band         2.87443597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1437   0.6407   -0.0002   0.0007  -0.00000 -0.00000     5.41 s    -18.31
  p    2.2777   0.7667   -0.0924   0.0007   0.00121 -0.00007    -0.09 ns     0.08
  d   15.2142   4.5983   -0.8028   0.1072   0.07391 -0.00110    -0.85 cor  -18.22
  f    0.3444   0.0604    0.0021   0.0004  -0.00051  0.00002   -0.01
 sum  17.9800   6.0661   -0.8933   0.1090   0.07461 -0.00115     4.48 v+c  -13.75
 E_band         3.50512614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2418   1.0390    0.0079  -0.0009  -0.00000  0.00000    -2.38 s      0.12
  p    1.4109   1.5384   -0.0043  -0.0039   0.00024  0.00001     0.02 ns     0.00
  d    1.8653   0.3739   -0.0533   0.0002  -0.00310 -0.00011    -0.00 cor    0.12
  f    0.3214   0.0630   -0.0091   0.0001  -0.00085 -0.00000   -0.00
 sum   3.8394   3.0143   -0.0588  -0.0046  -0.00370 -0.00011    -2.36 v+c   -2.24
 E_band         1.26207960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.5508    0.0033  -0.0011  -0.00000  0.00000    -5.31 s      2.54
  p    1.9029   0.7293   -0.0609  -0.0020   0.00035 -0.00001     0.01 ns    -0.02
  d   11.3716   2.5897   -0.0857  -0.0230   0.00427 -0.00022     0.02 cor    2.52
  f    0.3511   0.0690   -0.0095   0.0001  -0.00089 -0.00001   -0.00
 sum  13.8336   3.9388   -0.1528  -0.0260   0.00373 -0.00024    -5.29 v+c   -2.77
 E_band         2.15830298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2112   0.5914    0.0038  -0.0014  -0.00000  0.00000    -7.08 s      5.33
  p    1.8162   0.7870   -0.0515  -0.0027   0.00033 -0.00000     0.02 ns    -0.03
  d   16.3761   3.5850    0.0761  -0.0526  -0.00275  0.00033     0.26 cor    5.30
  f    0.3370   0.0659   -0.0093   0.0001  -0.00087 -0.00001   -0.00
 sum  18.7405   5.0293    0.0191  -0.0566  -0.00329  0.00032    -6.80 v+c   -1.50
 E_band         2.80021471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2175   0.6200    0.0037   0.0026  -0.00000 -0.00000    15.87 s    -34.56
  p    1.8046   0.8185   -0.0561   0.0033   0.00046 -0.00005    -0.09 ns     0.15
  d   21.3898   4.6082    0.8299   0.3075   0.11123 -0.00485    -3.17 cor  -34.41
  f    0.3237   0.0630   -0.0084   0.0002  -0.00083 -0.00000   -0.00
 sum  23.7356   6.1097    0.7692   0.3137   0.11086 -0.00490    12.61 v+c  -21.80
 E_band         3.45075152 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0417   9.0000             0.0583           -0.00145
 E_band         4.88155956 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964567993288487     
 <SCF>:   QEL    21.894750491122785     
 <SCF>:   QEL    22.987374901446547     
 <SCF>:   QEL    24.066091491675145     
 <SCF>:   QEL    13.014328218291652     
 <SCF>:   QEL    21.938766028076277     
 <SCF>:   QEL    23.029320160875159     
 <SCF>:   QEL    24.109714688250030     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96457  -0.03543  -0.00000    1  -0.00815   0.00571
       2   721  22  21.89475  -0.10525   0.00000    1  -0.00815   0.00571
       3   721  23  22.98737  -0.01263  -0.00000    1  -0.00815   0.00571
       4   721  24  24.06609   0.06609  -0.00000    1  -0.00815   0.00571
       5   721  13  13.01433   0.01433   0.00000    2   0.00815  -0.00571
       6   721  22  21.93877  -0.06123   0.00000    2   0.00815  -0.00571
       7   721  23  23.02932   0.02932   0.00000    2   0.00815  -0.00571
       8   721  24  24.10971   0.10971   0.00000    2   0.00815  -0.00571

     total energy       -3090.30321183

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750937
 *******************************************************************************

     rms-error for type  1:  V =  2.6898D-03     B =  7.0417D-04
     rms-error for type  2:  V =  8.8517D-03     B =  7.4834D-04
     rms-error for type  3:  V =  7.3345D-03     B =  9.2616D-04
     rms-error for type  4:  V =  5.8261D-03     B =  1.1396D-02
     rms-error for type  5:  V =  2.3705D-03     B =  6.9113D-04
     rms-error for type  6:  V =  3.8612D-03     B =  6.9575D-04
     rms-error for type  7:  V =  1.2912D-03     B =  4.2726D-04
     rms-error for type  8:  V =  7.8924D-03     B =  6.1225D-03
     iter.  22     average:  V =  8.8517D-03     B =  1.1396D-02

     execution time for last iteration        13.355 sec


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


 *******************************************************************************
  22 ERR 0.885E-02 0.114E-01 EF  0.69990 -0.00004 D  29.042 M   0.0583  -0.0015
     ETOT      -3090.30321183    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387071     2     2    core     -
          Al     1  13   2  s  1/2      -6.751121     2     4    core     -
          Al     1  13   2  p  1/2      -3.994196
          Al     1  13   2  p  3/2      -3.961874     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618942     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130305     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686071
          Ti     2  22   2  p  3/2     -31.263076     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368134     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684297
          Ti     2  22   3  p  3/2      -1.636203     6    18    core     -

          V      3  23   1  s  1/2    -392.027505     2     2    core     -
          V      3  23   2  s  1/2     -42.984009     2     4    core     -
          V      3  23   2  p  1/2     -36.108227
          V      3  23   2  p  3/2     -35.587945     6    10    core     -
          V      3  23   3  s  1/2      -3.931743     2    12    core     -
          V      3  23   3  p  1/2      -2.075627
          V      3  23   3  p  3/2      -2.014204     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199269     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046993     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734903
          Cr     4  24   2  p  3/2     -40.101335     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488562     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458316
          Cr     4  24   3  p  3/2      -2.381620     6    18    core     -

          Al     5  13   1  s  1/2    -109.412493     2     2    core     -
          Al     5  13   2  s  1/2      -6.769766     2     4    core     -
          Al     5  13   2  p  1/2      -4.013071
          Al     5  13   2  p  3/2      -3.980716     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647798     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161309     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716840
          Ti     6  22   2  p  3/2     -31.293857     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392269     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706632
          Ti     6  22   3  p  3/2      -1.658358     6    18    core     -

          V      7  23   1  s  1/2    -392.054693     2     2    core     -
          V      7  23   2  s  1/2     -43.011582     2     4    core     -
          V      7  23   2  p  1/2     -36.135748
          V      7  23   2  p  3/2     -35.615467     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097266
          V      7  23   3  p  3/2      -2.035698     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216527     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062829     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750871
          Cr     8  24   2  p  3/2     -40.117292     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502441     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471534
          Cr     8  24   3  p  3/2      -2.394753     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38710870      -345270.783    -0.997
   1   1s1/2  1/2  -1   2    -109.38703338       345270.925     0.997
                                                      0.141    -0.000

   1   2s1/2 -1/2  -1  12      -6.75116686       -23336.969    -1.000
   1   2s1/2  1/2  -1   3      -6.75107597        23336.967     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96192943        -3543.819    -1.000
   1   2p3/2 -1/2  -2   4      -3.96189239        -1184.681    -0.330
   1   2p1/2 -1/2   1   5      -3.99417736        -6001.705     0.330
   1   2p3/2  1/2  -2   3      -3.96185544         1177.903     0.336
   1   2p1/2  1/2   1   3      -3.99421429         6008.468    -0.336
   1   2p3/2  3/2  -2   3      -3.96181857         3543.834     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.139
                                      (S)             0.138
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61895263     -1761354.273    -0.992
   2   1s1/2  1/2  -1   2    -355.61893167      1761354.301     0.992
                                                      0.028    -0.000

   2   2s1/2 -1/2  -1   8     -38.13048342      -154127.537    -0.999
   2   2s1/2  1/2  -1   3     -38.13012682       154129.379     0.999
                                                      1.843    -0.000

   2   2p3/2 -3/2  -2  10     -31.26322040       -25845.973    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312432        -8620.298    -0.332
   2   2p1/2 -1/2   1   5     -31.68602379       -45062.753     0.331
   2   2p3/2  1/2  -2   3     -31.26302828         8610.465     0.333
   2   2p1/2  1/2   1   3     -31.68611810        45072.270    -0.333
   2   2p3/2  3/2  -2   3     -31.26293228        25846.287     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36865511       -21221.359    -1.000
   2   3s1/2  1/2  -1   3      -3.36761252        21221.160     1.000
                                                     -0.199     0.000

   2   3p3/2 -3/2  -2  14      -1.63672112        -2966.369    -1.000
   2   3p3/2 -1/2  -2   4      -1.63637048        -1007.301    -0.314
   2   3p1/2 -1/2   1   5      -1.68412915        -5168.550     0.314
   2   3p3/2  1/2  -2   3      -1.63602493          971.388     0.352
   2   3p1/2  1/2   1   3      -1.68447505         5204.498    -0.352
   2   3p3/2  3/2  -2   3      -1.63568423         2966.323     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.658
                                      (S)             1.672
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000913

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02751997     -2023731.490    -0.991
   3   1s1/2  1/2  -1   2    -392.02748965      2023731.672     0.991
                                                      0.182    -0.000

   3   2s1/2 -1/2  -1   7     -42.98458425      -180152.461    -0.998
   3   2s1/2  1/2  -1   3     -42.98343394       180158.652     0.998
                                                      6.191    -0.000

   3   2p3/2 -3/2  -2   9     -35.58840169       -30275.045    -0.998
   3   2p3/2 -1/2  -2   3     -35.58809672       -10106.751    -0.331
   3   2p1/2 -1/2   1   5     -36.10807791       -52998.194     0.330
   3   2p3/2  1/2  -2   3     -35.58779209        10077.038     0.334
   3   2p1/2  1/2   1   3     -36.10837642        53026.846    -0.333
   3   2p3/2  3/2  -2   3     -35.58748781        30276.092     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93324239       -25387.647    -1.000
   3   3s1/2  1/2  -1   3      -3.93024365        25385.869     1.000
                                                     -1.779     0.000

   3   3p3/2 -3/2  -2  14      -2.01567712        -3599.136    -1.000
   3   3p3/2 -1/2  -2   4      -2.01466333        -1251.578    -0.290
   3   3p1/2 -1/2   1   5      -2.07516704        -6269.485     0.289
   3   3p3/2  1/2  -2   4      -2.01368250         1154.488     0.375
   3   3p1/2  1/2   1   4      -2.07615045         6366.967    -0.375
   3   3p3/2  3/2  -2   3      -2.01273160         3598.733     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.570
                                      (S)             4.595
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000982

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19927711     -2312156.576    -0.990
   4   1s1/2  1/2  -1   2    -430.19926099      2312155.761     0.990
                                                     -0.815     0.000

   4   2s1/2 -1/2  -1   7     -48.04426258      -209118.998    -0.998
   4   2s1/2  1/2  -1   3     -48.04972370       209088.235     0.998
                                                    -30.764     0.000

   4   2p3/2 -3/2  -2   9     -40.09920435       -35187.917    -0.998
   4   2p3/2 -1/2  -2   4     -40.10061868       -11662.958    -0.339
   4   2p1/2 -1/2   1   5     -40.73560406       -61943.830     0.337
   4   2p3/2  1/2  -2   3     -40.10203919        11795.231     0.327
   4   2p1/2  1/2   1   3     -40.73421552        61816.829    -0.326
   4   2p3/2  3/2  -2   3     -40.10346596        35182.723     0.998
                                                      0.079     0.000

   4   3s1/2 -1/2  -1  11      -4.48217541       -29929.959    -1.000
   4   3s1/2  1/2  -1   3      -4.49494808        29944.039     1.000
                                                     14.080    -0.000

   4   3p3/2 -3/2  -2  13      -2.37542845        -4282.204    -1.000
   4   3p3/2 -1/2  -2   4      -2.37913505        -1276.615    -0.465
   4   3p1/2 -1/2   1   5      -2.46081111        -7714.170     0.465
   4   3p3/2  1/2  -2   4      -2.38321542         1669.924     0.179
   4   3p1/2  1/2   1   4      -2.45671047         7317.674    -0.179
   4   3p3/2  3/2  -2   3      -2.38781197         4285.392     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -17.419
                                      (S)           -17.498
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001375

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41252696      -345274.791    -0.997
   5   1s1/2  1/2  -1   2    -109.41245922       345274.903     0.997
                                                      0.112    -0.000

   5   2s1/2 -1/2  -1  12      -6.76980753       -23351.192    -1.000
   5   2s1/2  1/2  -1   3      -6.76972535        23351.198     1.000
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  18      -3.98076546        -3547.221    -1.000
   5   2p3/2 -1/2  -2   4      -3.98073216        -1185.471    -0.330
   5   2p1/2 -1/2   1   5      -4.01305421        -6007.757     0.330
   5   2p3/2  1/2  -2   3      -3.98069892         1179.375     0.336
   5   2p1/2  1/2   1   3      -4.01308742         6013.836    -0.336
   5   2p3/2  3/2  -2   3      -3.98066575         3547.237     1.000
                                                      0.000     0.000

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


          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    -355.64780773     -1761352.540    -0.992
   6   1s1/2  1/2  -1   2    -355.64778894      1761352.607     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16156761      -154126.117    -0.999
   6   2s1/2  1/2  -1   3     -38.16105128       154128.847     0.999
                                                      2.730    -0.000

   6   2p3/2 -3/2  -2  10     -31.29406397       -25845.348    -0.998
   6   2p3/2 -1/2  -2   3     -31.29392576        -8622.274    -0.332
   6   2p1/2 -1/2   1   5     -31.71677259       -45059.685     0.331
   6   2p3/2  1/2  -2   3     -31.29378763         8608.133     0.334
   6   2p1/2  1/2   1   3     -31.71690815        45073.357    -0.333
   6   2p3/2  3/2  -2   3     -31.29364959        25845.812     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39302922       -21259.356    -1.000
   6   3s1/2  1/2  -1   3      -3.39150934        21259.079     1.000
                                                     -0.277     0.000

   6   3p3/2 -3/2  -2  15      -1.65911369        -2975.149    -1.000
   6   3p3/2 -1/2  -2   4      -1.65859935        -1019.047    -0.305
   6   3p1/2 -1/2   1   5      -1.70639036        -5174.665     0.305
   6   3p3/2  1/2  -2   4      -1.65809585          966.742     0.361
   6   3p1/2  1/2   1   4      -1.70689436         5227.025    -0.360
   6   3p3/2  3/2  -2   3      -1.65760254         2975.081     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.502
                                      (S)             2.520
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001114

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05470658     -2023732.119    -0.991
   7   1s1/2  1/2  -1   2    -392.05468005      2023732.335     0.991
                                                      0.216    -0.000

   7   2s1/2 -1/2  -1   7     -43.01225702      -180152.588    -0.998
   7   2s1/2  1/2  -1   3     -43.01090664       180159.903     0.998
                                                      7.315    -0.000

   7   2p3/2 -3/2  -2   9     -35.61600166       -30274.936    -0.998
   7   2p3/2 -1/2  -2   3     -35.61564449       -10109.299    -0.331
   7   2p1/2 -1/2   1   5     -36.13557369       -52995.696     0.330
   7   2p3/2  1/2  -2   3     -35.61528780        10074.509     0.335
   7   2p1/2  1/2   1   3     -36.13592315        53029.232    -0.334
   7   2p3/2  3/2  -2   3     -35.61493158        30276.173     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95636662       -25416.763    -1.000
   7   3s1/2  1/2  -1   3      -3.95286070        25414.565     1.000
                                                     -2.199     0.000

   7   3p3/2 -3/2  -2  14      -2.03741791        -3606.216    -1.000
   7   3p3/2 -1/2  -2   4      -2.03622795        -1263.268    -0.282
   7   3p1/2 -1/2   1   5      -2.09673451        -6272.046     0.282
   7   3p3/2  1/2  -2   4      -2.03508315         1149.915     0.381
   7   3p1/2  1/2   1   4      -2.09788249         6385.891    -0.381
   7   3p3/2  3/2  -2   3      -2.03397873         3605.714     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.306
                                      (S)             5.333
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000922

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21651358     -2312160.572    -0.990
   8   1s1/2  1/2  -1   2    -430.21654060      2312158.898     0.990
                                                     -1.674     0.000

   8   2s1/2 -1/2  -1   7     -48.05764322      -209134.855    -0.998
   8   2s1/2  1/2  -1   3     -48.06801581       209076.937     0.998
                                                    -57.918     0.000

   8   2p3/2 -3/2  -2   9     -40.11323347       -35190.761    -0.998
   8   2p3/2 -1/2  -2   4     -40.11591671       -11605.013    -0.344
   8   2p1/2 -1/2   1   5     -40.75221708       -62000.596     0.343
   8   2p3/2  1/2  -2   3     -40.11862224        11856.979     0.321
   8   2p1/2  1/2   1   3     -40.74957169        61758.559    -0.320
   8   2p3/2  3/2  -2   3     -40.12135061        35180.980     0.998
                                                      0.148     0.000

   8   3s1/2 -1/2  -1  11      -4.49029054       -29938.855    -1.000
   8   3s1/2  1/2  -1   3      -4.51459263        29964.296     1.000
                                                     25.441    -0.000

   8   3p3/2 -3/2  -2  13      -2.38295000        -4284.813    -1.000
   8   3p3/2 -1/2  -2   4      -2.38937510        -1204.617    -0.562
   8   3p1/2 -1/2   1   5      -2.47693232        -7795.325     0.562
   8   3p3/2  1/2  -2   4      -2.39692841         1970.915     0.027
   8   3p1/2  1/2   1   4      -2.46934243         7023.280    -0.027
   8   3p3/2  3/2  -2   3      -2.40655792         4290.561     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -34.003
                                      (S)           -34.152
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002150


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330592860
                  INT       -0.0330592860     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004852442
                  INT       -0.0004852442     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000073817
                  INT        0.0000073817     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192961893
                  INT       -0.0192961893     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008386684
                  INT       -0.0008386684     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002287858
                  INT       -0.0002287858     RAT   1.0000000000
 IT   3  charge   DNS        0.0053204886
                  INT        0.0053204886     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035353273
                  INT       -0.0035353273     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000171016
                  INT       -0.0000171016     RAT   1.0000000000
 IT   4  charge   DNS        0.0162552137
                  INT        0.0162552137     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038766933
                  INT       -0.0038766933     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001072467
                  INT        0.0001072467     RAT   1.0000000000
 IT   5  charge   DNS       -0.0333012639
                  INT       -0.0333012639     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004094480
                  INT       -0.0004094480     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000131478
                  INT       -0.0000131478     RAT   1.0000000000
 IT   6  charge   DNS       -0.0524195888
                  INT       -0.0524195888     RAT   1.0000000000
 IT   6  spin     DNS       -0.0022402392
                  INT       -0.0022402392     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000408553
                  INT       -0.0000408553     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486337087
                  INT       -0.0486337087     RAT   1.0000000000
 IT   7  spin     DNS       -0.0035022820
                  INT       -0.0035022820     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000275695
                  INT       -0.0000275695     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344729110
                  INT       -0.0344729110     RAT   1.0000000000
 IT   8  spin     DNS        0.0040982115
                  INT        0.0040982115     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005744148
                  INT       -0.0005744148     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0004937785
 <SCF>:     TOTDOSEF    29.0453298376  TOTDOSEFX   29.0453298376

 <CHRDNS>:  TOTNOS       9.0004937785  DQ           0.0004937785
 <CHRDNS>:  TOTDOS      29.0453298376  TOTDOSX     29.0453298376


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00049378 els.
 E_F CORRECTION     -0.00001700
 NEW FERMI ENERGY    0.69988392


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1148   1.0524    0.0017  -0.0010  -0.00000  0.00000    -2.73 s      0.14
  p    1.4823   1.5336   -0.0072  -0.0046   0.00088 -0.00000     0.02 ns     0.00
  d    1.4127   0.3189    0.0226   0.0007  -0.00290 -0.00004    -0.01 cor    0.14
  f    0.3651   0.0596    0.0020   0.0004  -0.00068  0.00001   -0.01
 sum   3.3749   2.9644    0.0191  -0.0045  -0.00270 -0.00003    -2.72 v+c   -2.58
 E_band         1.28634440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1493   0.5635   -0.0002  -0.0013   0.00000  0.00000    -6.30 s      1.67
  p    2.5390   0.6579   -0.1079  -0.0016   0.00084 -0.00006    -0.06 ns    -0.01
  d   17.5298   2.6068   -0.6886  -0.0191   0.04351 -0.00075    -0.10 cor    1.66
  f    0.3693   0.0666    0.0018   0.0003  -0.00053  0.00002   -0.01
 sum  20.5874   3.8948   -0.7948  -0.0216   0.04383 -0.00078    -6.46 v+c   -4.80
 E_band         2.22535983 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1444   0.6068    0.0002  -0.0016  -0.00000  0.00000    -8.22 s      4.60
  p    2.3493   0.7242   -0.0890  -0.0027   0.00102 -0.00004    -0.02 ns    -0.03
  d   17.1328   3.5933   -0.3564  -0.0515   0.03778  0.00036     0.28 cor    4.57
  f    0.3568   0.0633    0.0017   0.0003  -0.00054  0.00002   -0.00
 sum  19.9833   4.9875   -0.4435  -0.0554   0.03826  0.00033    -7.97 v+c   -3.40
 E_band         2.87441106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1437   0.6407   -0.0001   0.0006  -0.00000 -0.00000     5.05 s    -17.50
  p    2.2793   0.7667   -0.0888   0.0006   0.00119 -0.00007    -0.08 ns     0.08
  d   15.2165   4.5983   -0.7687   0.1018   0.07133 -0.00105    -0.80 cor  -17.42
  f    0.3444   0.0604    0.0022   0.0004  -0.00051  0.00002   -0.00
 sum  17.9839   6.0661   -0.8555   0.1034   0.07201 -0.00110     4.16 v+c  -13.26
 E_band         3.50511347 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2417   1.0390    0.0079  -0.0009  -0.00000  0.00000    -2.26 s      0.12
  p    1.4113   1.5385   -0.0033  -0.0038   0.00023  0.00001     0.02 ns     0.00
  d    1.8659   0.3739   -0.0518   0.0001  -0.00297 -0.00011    -0.00 cor    0.12
  f    0.3215   0.0630   -0.0088   0.0001  -0.00082 -0.00000   -0.00
 sum   3.8405   3.0145   -0.0560  -0.0045  -0.00356 -0.00011    -2.24 v+c   -2.12
 E_band         1.26208359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.5508    0.0034  -0.0011  -0.00000  0.00000    -5.18 s      2.52
  p    1.9040   0.7293   -0.0582  -0.0020   0.00033 -0.00001     0.01 ns    -0.02
  d   11.3722   2.5898   -0.0756  -0.0226   0.00390 -0.00021     0.02 cor    2.50
  f    0.3512   0.0690   -0.0092   0.0001  -0.00086 -0.00001   -0.00
 sum  13.8354   3.9389   -0.1396  -0.0255   0.00336 -0.00022    -5.16 v+c   -2.65
 E_band         2.15833030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2112   0.5914    0.0038  -0.0014  -0.00000  0.00000    -6.95 s      5.33
  p    1.8173   0.7870   -0.0490  -0.0027   0.00030 -0.00000     0.02 ns    -0.03
  d   16.3747   3.5850    0.0840  -0.0519  -0.00306  0.00034     0.26 cor    5.31
  f    0.3371   0.0659   -0.0090   0.0001  -0.00084 -0.00001   -0.00
 sum  18.7403   5.0294    0.0299  -0.0559  -0.00360  0.00033    -6.67 v+c   -1.36
 E_band         2.80018498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.6200    0.0038   0.0026  -0.00000 -0.00000    15.76 s    -34.15
  p    1.8058   0.8184   -0.0535   0.0032   0.00043 -0.00005    -0.09 ns     0.15
  d   21.3834   4.6081    0.8241   0.3048   0.11010 -0.00480    -3.13 cor  -34.00
  f    0.3238   0.0630   -0.0081   0.0002  -0.00080 -0.00000   -0.00
 sum  23.7304   6.1095    0.7663   0.3109   0.10973 -0.00485    12.53 v+c  -21.47
 E_band         3.45062548 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0453   9.0000             0.0566           -0.00141
 E_band         4.88148931 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964401382933204     
 <SCF>:   QEL    21.894791076157738     
 <SCF>:   QEL    22.987494275153860     
 <SCF>:   QEL    24.066140923486202     
 <SCF>:   QEL    13.014460957488030     
 <SCF>:   QEL    21.938890850526679     
 <SCF>:   QEL    23.029376702126420     
 <SCF>:   QEL    24.109527772546631     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96440  -0.03560   0.00000    1  -0.00819   0.00573
       2   721  22  21.89479  -0.10521  -0.00000    1  -0.00819   0.00573
       3   721  23  22.98749  -0.01251   0.00000    1  -0.00819   0.00573
       4   721  24  24.06614   0.06614  -0.00000    1  -0.00819   0.00573
       5   721  13  13.01446   0.01446   0.00000    2   0.00819  -0.00573
       6   721  22  21.93889  -0.06111  -0.00000    2   0.00819  -0.00573
       7   721  23  23.02938   0.02938  -0.00000    2   0.00819  -0.00573
       8   721  24  24.10953   0.10953   0.00000    2   0.00819  -0.00573

     total energy       -3090.30321500

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750935
 *******************************************************************************

     rms-error for type  1:  V =  9.1439D-04     B =  7.2400D-04
     rms-error for type  2:  V =  7.2577D-03     B =  6.6251D-04
     rms-error for type  3:  V =  4.8496D-03     B =  8.1232D-04
     rms-error for type  4:  V =  6.8151D-03     B =  1.0917D-02
     rms-error for type  5:  V =  1.5594D-03     B =  6.8158D-04
     rms-error for type  6:  V =  2.4376D-03     B =  7.6086D-04
     rms-error for type  7:  V =  7.8400D-04     B =  5.4980D-04
     rms-error for type  8:  V =  4.7562D-03     B =  5.8212D-03
     iter.  23     average:  V =  7.2577D-03     B =  1.0917D-02

     execution time for last iteration        13.361 sec


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


 *******************************************************************************
  23 ERR 0.726E-02 0.109E-01 EF  0.69988 -0.00002 D  29.045 M   0.0566  -0.0014
     ETOT      -3090.30321500    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387066     2     2    core     -
          Al     1  13   2  s  1/2      -6.751250     2     4    core     -
          Al     1  13   2  p  1/2      -3.994306
          Al     1  13   2  p  3/2      -3.961985     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618704     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130111     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685868
          Ti     2  22   2  p  3/2     -31.262874     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368100     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684272
          Ti     2  22   3  p  3/2      -1.636179     6    18    core     -

          V      3  23   1  s  1/2    -392.027376     2     2    core     -
          V      3  23   2  s  1/2     -42.983875     2     4    core     -
          V      3  23   2  p  1/2     -36.108090
          V      3  23   2  p  3/2     -35.587808     6    10    core     -
          V      3  23   3  s  1/2      -3.931725     2    12    core     -
          V      3  23   3  p  1/2      -2.075616
          V      3  23   3  p  3/2      -2.014194     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199331     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046940     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734863
          Cr     4  24   2  p  3/2     -40.101293     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488575     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458331
          Cr     4  24   3  p  3/2      -2.381636     6    18    core     -

          Al     5  13   1  s  1/2    -109.412622     2     2    core     -
          Al     5  13   2  s  1/2      -6.769992     2     4    core     -
          Al     5  13   2  p  1/2      -4.013281
          Al     5  13   2  p  3/2      -3.980926     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647649     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161197     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716721
          Ti     6  22   2  p  3/2     -31.293738     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392267     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706634
          Ti     6  22   3  p  3/2      -1.658361     6    18    core     -

          V      7  23   1  s  1/2    -392.054614     2     2    core     -
          V      7  23   2  s  1/2     -43.011504     2     4    core     -
          V      7  23   2  p  1/2     -36.135667
          V      7  23   2  p  3/2     -35.615386     6    10    core     -
          V      7  23   3  s  1/2      -3.954615     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.216580     2     2    core     -
          Cr     8  24   2  s  1/2     -48.062788     2     4    core     -
          Cr     8  24   2  p  1/2     -40.750840
          Cr     8  24   2  p  3/2     -40.117260     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502471     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471565
          Cr     8  24   3  p  3/2      -2.394784     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38710227      -345270.824    -0.997
   1   1s1/2  1/2  -1   2    -109.38702921       345270.961     0.997
                                                      0.138    -0.000

   1   2s1/2 -1/2  -1  12      -6.75129363       -23336.849    -1.000
   1   2s1/2  1/2  -1   3      -6.75120551        23336.846     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96203847        -3543.790    -1.000
   1   2p3/2 -1/2  -2   4      -3.96200255        -1184.569    -0.330
   1   2p1/2 -1/2   1   5      -3.99428832        -6001.759     0.330
   1   2p3/2  1/2  -2   3      -3.96196670         1177.994     0.336
   1   2p1/2  1/2   1   3      -3.99432414         6008.319    -0.336
   1   2p3/2  3/2  -2   3      -3.96193093         3543.805     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61871458     -1761354.289    -0.992
   2   1s1/2  1/2  -1   2    -355.61869387      1761354.320     0.992
                                                      0.032    -0.000

   2   2s1/2 -1/2  -1   8     -38.13029218      -154127.369    -0.999
   2   2s1/2  1/2  -1   3     -38.12992989       154129.244     0.999
                                                      1.876    -0.000

   2   2p3/2 -3/2  -2  10     -31.26302061       -25845.939    -0.998
   2   2p3/2 -1/2  -2   3     -31.26292302        -8620.365    -0.332
   2   2p1/2 -1/2   1   5     -31.68582047       -45062.626     0.331
   2   2p3/2  1/2  -2   3     -31.26282548         8610.378     0.333
   2   2p1/2  1/2   1   3     -31.68591624        45072.290    -0.333
   2   2p3/2  3/2  -2   3     -31.26272799        25846.258     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36863007       -21220.954    -1.000
   2   3s1/2  1/2  -1   3      -3.36756975        21220.753     1.000
                                                     -0.201     0.000

   2   3p3/2 -3/2  -2  14      -1.63670624        -2966.289    -1.000
   2   3p3/2 -1/2  -2   4      -1.63634955        -1007.599    -0.314
   2   3p1/2 -1/2   1   5      -1.68410133        -5168.086     0.313
   2   3p3/2  1/2  -2   3      -1.63599811          971.075     0.353
   2   3p1/2  1/2   1   3      -1.68445312         5204.646    -0.352
   2   3p3/2  3/2  -2   3      -1.63565170         2966.243     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.692
                                      (S)             1.706
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000930

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02739072     -2023731.575    -0.991
   3   1s1/2  1/2  -1   2    -392.02736101      2023731.762     0.991
                                                      0.186    -0.000

   3   2s1/2 -1/2  -1   7     -42.98446146      -180152.348    -0.998
   3   2s1/2  1/2  -1   3     -42.98328909       180158.666     0.998
                                                      6.318    -0.000

   3   2p3/2 -3/2  -2   9     -35.58827398       -30275.026    -0.998
   3   2p3/2 -1/2  -2   3     -35.58796327       -10107.028    -0.331
   3   2p1/2 -1/2   1   5     -36.10793868       -52997.910     0.330
   3   2p3/2  1/2  -2   3     -35.58765292        10076.758     0.334
   3   2p1/2  1/2   1   3     -36.10824279        53027.098    -0.333
   3   2p3/2  3/2  -2   3     -35.58734294        30276.094     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93325298       -25387.294    -1.000
   3   3s1/2  1/2  -1   3      -3.93019665        25385.472     1.000
                                                     -1.822     0.000

   3   3p3/2 -3/2  -2  14      -2.01569505        -3599.067    -1.000
   3   3p3/2 -1/2  -2   4      -2.01466130        -1252.611    -0.289
   3   3p1/2 -1/2   1   5      -2.07514746        -6268.294     0.289
   3   3p3/2  1/2  -2   4      -2.01366181         1153.666     0.376
   3   3p1/2  1/2   1   4      -2.07614959         6367.640    -0.375
   3   3p3/2  3/2  -2   3      -2.01269339         3598.654     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.656
                                      (S)             4.682
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000998

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19934016     -2312156.744    -0.990
   4   1s1/2  1/2  -1   2    -430.19932261      2312155.989     0.990
                                                     -0.754     0.000

   4   2s1/2 -1/2  -1   7     -48.04439061      -209118.168    -0.998
   4   2s1/2  1/2  -1   3     -48.04948947       209089.422     0.998
                                                    -28.745     0.000

   4   2p3/2 -3/2  -2   9     -40.09930456       -35187.791    -0.998
   4   2p3/2 -1/2  -2   4     -40.10062512       -11667.292    -0.338
   4   2p1/2 -1/2   1   5     -40.73551629       -61939.763     0.337
   4   2p3/2  1/2  -2   3     -40.10195105        11790.757     0.327
   4   2p1/2  1/2   1   3     -40.73422023        61821.223    -0.326
   4   2p3/2  3/2  -2   3     -40.10328244        35182.939     0.998
                                                      0.073     0.000

   4   3s1/2 -1/2  -1  11      -4.48261669       -29930.093    -1.000
   4   3s1/2  1/2  -1   3      -4.49453425        29943.328     1.000
                                                     13.235    -0.000

   4   3p3/2 -3/2  -2  13      -2.37586084        -4282.253    -1.000
   4   3p3/2 -1/2  -2   4      -2.37934327        -1284.230    -0.457
   4   3p1/2 -1/2   1   5      -2.46063415        -7706.359     0.457
   4   3p3/2  1/2  -2   4      -2.38315516         1650.648     0.190
   4   3p1/2  1/2   1   4      -2.45680321         7336.946    -0.190
   4   3p3/2  3/2  -2   3      -2.38741232         4285.249     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -16.191
                                      (S)           -16.265
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001276

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41265408      -345274.856    -0.997
   5   1s1/2  1/2  -1   2    -109.41258915       345274.965     0.997
                                                      0.109    -0.000

   5   2s1/2 -1/2  -1  12      -6.77003161       -23351.125    -1.000
   5   2s1/2  1/2  -1   3      -6.76995267        23351.132     1.000
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  18      -3.98097349        -3547.206    -1.000
   5   2p3/2 -1/2  -2   4      -3.98094147        -1185.347    -0.331
   5   2p1/2 -1/2   1   5      -4.01326463        -6007.848     0.330
   5   2p3/2  1/2  -2   3      -3.98090952         1179.487     0.336
   5   2p1/2  1/2   1   3      -4.01329655         6013.694    -0.336
   5   2p3/2  3/2  -2   3      -3.98087763         3547.222     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.117
                                      (S)             0.117
  *********************************************************


          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    -355.64765784     -1761352.568    -0.992
   6   1s1/2  1/2  -1   2    -355.64763959      1761352.637     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16145188      -154126.023    -0.999
   6   2s1/2  1/2  -1   3     -38.16094287       154128.717     0.999
                                                      2.694    -0.000

   6   2p3/2 -3/2  -2  10     -31.29394200       -25845.327    -0.998
   6   2p3/2 -1/2  -2   3     -31.29380576        -8622.164    -0.332
   6   2p1/2 -1/2   1   5     -31.71665411       -45059.740     0.331
   6   2p3/2  1/2  -2   3     -31.29366961         8608.226     0.334
   6   2p1/2  1/2   1   3     -31.71678773        45073.216    -0.333
   6   2p3/2  3/2  -2   3     -31.29353354        25845.784     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39301705       -21259.106    -1.000
   6   3s1/2  1/2  -1   3      -3.39151783        21258.834     1.000
                                                     -0.272     0.000

   6   3p3/2 -3/2  -2  15      -1.65910594        -2975.104    -1.000
   6   3p3/2 -1/2  -2   4      -1.65859867        -1018.648    -0.305
   6   3p1/2 -1/2   1   5      -1.70639516        -5174.972     0.305
   6   3p3/2  1/2  -2   4      -1.65810195          967.047     0.360
   6   3p1/2  1/2   1   4      -1.70689237         5226.626    -0.360
   6   3p3/2  3/2  -2   3      -1.65761514         2975.038     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.472
                                      (S)             2.489
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001104

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05462679     -2023732.199    -0.991
   7   1s1/2  1/2  -1   2    -392.05460125      2023732.415     0.991
                                                      0.216    -0.000

   7   2s1/2 -1/2  -1   7     -43.01217911      -180152.546    -0.998
   7   2s1/2  1/2  -1   3     -43.01082835       180159.871     0.998
                                                      7.325    -0.000

   7   2p3/2 -3/2  -2   9     -35.61592073       -30274.927    -0.998
   7   2p3/2 -1/2  -2   3     -35.61556356       -10109.295    -0.331
   7   2p1/2 -1/2   1   5     -36.13549264       -52995.683     0.330
   7   2p3/2  1/2  -2   3     -35.61520688        10074.507     0.335
   7   2p1/2  1/2   1   3     -36.13584207        53029.217    -0.334
   7   2p3/2  3/2  -2   3     -35.61485067        30276.166     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95636862       -25416.526    -1.000
   7   3s1/2  1/2  -1   3      -3.95286161        25414.316     1.000
                                                     -2.210     0.000

   7   3p3/2 -3/2  -2  14      -2.03742352        -3606.174    -1.000
   7   3p3/2 -1/2  -2   4      -2.03623328        -1263.268    -0.282
   7   3p1/2 -1/2   1   5      -2.09673887        -6271.953     0.282
   7   3p3/2  1/2  -2   4      -2.03508824         1149.890     0.382
   7   3p1/2  1/2   1   4      -2.09788711         6385.825    -0.381
   7   3p3/2  3/2  -2   3      -2.03398359         3605.669     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.304
                                      (S)             5.331
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000922

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21656686     -2312160.730    -0.990
   8   1s1/2  1/2  -1   2    -430.21659318      2312159.086     0.990
                                                     -1.643     0.000

   8   2s1/2 -1/2  -1   7     -48.05769054      -209134.503    -0.998
   8   2s1/2  1/2  -1   3     -48.06788668       209077.564     0.998
                                                    -56.939     0.000

   8   2p3/2 -3/2  -2   9     -40.11327057       -35190.714    -0.998
   8   2p3/2 -1/2  -2   4     -40.11590848       -11607.091    -0.344
   8   2p1/2 -1/2   1   5     -40.75216247       -61998.676     0.343
   8   2p3/2  1/2  -2   3     -40.11856792        11854.764     0.322
   8   2p1/2  1/2   1   3     -40.74956216        61760.764    -0.320
   8   2p3/2  3/2  -2   3     -40.12124943        35181.098     0.998
                                                      0.146     0.000

   8   3s1/2 -1/2  -1  11      -4.49052939       -29938.787    -1.000
   8   3s1/2  1/2  -1   3      -4.51441370        29963.844     1.000
                                                     25.056    -0.000

   8   3p3/2 -3/2  -2  13      -2.38318492        -4284.818    -1.000
   8   3p3/2 -1/2  -2   4      -2.38952064        -1206.397    -0.559
   8   3p1/2 -1/2   1   5      -2.47684820        -7793.418     0.559
   8   3p3/2  1/2  -2   4      -2.39695369         1958.801     0.032
   8   3p1/2  1/2   1   4      -2.46937913         7035.354    -0.032
   8   3p3/2  3/2  -2   3      -2.40638541         4290.479     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -33.380
                                      (S)           -33.526
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002113


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330556545
                  INT       -0.0330556545     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004653146
                  INT       -0.0004653146     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000071482
                  INT        0.0000071482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192831351
                  INT       -0.0192831351     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008774413
                  INT       -0.0008774413     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002197099
                  INT       -0.0002197099     RAT   1.0000000000
 IT   3  charge   DNS        0.0053434523
                  INT        0.0053434523     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035371949
                  INT       -0.0035371949     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000123630
                  INT       -0.0000123630     RAT   1.0000000000
 IT   4  charge   DNS        0.0162982740
                  INT        0.0162982740     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038296241
                  INT       -0.0038296241     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001020290
                  INT        0.0001020290     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332974441
                  INT       -0.0332974441     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003990513
                  INT       -0.0003990513     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000125692
                  INT       -0.0000125692     RAT   1.0000000000
 IT   6  charge   DNS       -0.0524057865
                  INT       -0.0524057865     RAT   1.0000000000
 IT   6  spin     DNS       -0.0021662073
                  INT       -0.0021662073     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000382211
                  INT       -0.0000382211     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486241421
                  INT       -0.0486241421     RAT   1.0000000000
 IT   7  spin     DNS       -0.0033517539
                  INT       -0.0033517539     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000269097
                  INT       -0.0000269097     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344724764
                  INT       -0.0344724764     RAT   1.0000000000
 IT   8  spin     DNS        0.0041895855
                  INT        0.0041895855     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005659675
                  INT       -0.0005659675     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003680850
 <SCF>:     TOTDOSEF    29.0398107817  TOTDOSEFX   29.0398107817

 <CHRDNS>:  TOTNOS       9.0003680850  DQ           0.0003680850
 <CHRDNS>:  TOTDOS      29.0398107817  TOTDOSX     29.0398107817


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00036808 els.
 E_F CORRECTION     -0.00001268
 NEW FERMI ENERGY    0.69987124


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1148   1.0524    0.0018  -0.0010  -0.00000  0.00000    -2.62 s      0.14
  p    1.4823   1.5335   -0.0053  -0.0044   0.00086 -0.00000     0.02 ns     0.00
  d    1.4123   0.3189    0.0230   0.0007  -0.00283 -0.00004    -0.01 cor    0.14
  f    0.3650   0.0596    0.0022   0.0004  -0.00066  0.00001   -0.01
 sum   3.3744   2.9644    0.0216  -0.0043  -0.00263 -0.00003    -2.62 v+c   -2.48
 E_band         1.28631158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1493   0.5635   -0.0000  -0.0012   0.00000  0.00000    -6.13 s      1.71
  p    2.5392   0.6579   -0.1020  -0.0016   0.00082 -0.00005    -0.05 ns    -0.01
  d   17.5335   2.6069   -0.6811  -0.0191   0.04304 -0.00071    -0.09 cor    1.69
  f    0.3692   0.0666    0.0020   0.0003  -0.00051  0.00002   -0.01
 sum  20.5912   3.8949   -0.7811  -0.0216   0.04334 -0.00075    -6.28 v+c   -4.58
 E_band         2.22534997 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1444   0.6068    0.0003  -0.0016  -0.00000  0.00000    -8.08 s      4.68
  p    2.3494   0.7242   -0.0837  -0.0027   0.00098 -0.00004    -0.02 ns    -0.03
  d   17.1336   3.5933   -0.3416  -0.0517   0.03616  0.00039     0.28 cor    4.66
  f    0.3567   0.0633    0.0020   0.0003  -0.00053  0.00002   -0.00
 sum  19.9842   4.9876   -0.4230  -0.0556   0.03662  0.00036    -7.82 v+c   -3.16
 E_band         2.87442244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1437   0.6407    0.0000   0.0005  -0.00000 -0.00000     4.50 s    -16.26
  p    2.2795   0.7667   -0.0833   0.0004   0.00114 -0.00006    -0.08 ns     0.07
  d   15.2105   4.5983   -0.7154   0.0935   0.06733 -0.00097    -0.74 cor  -16.19
  f    0.3443   0.0604    0.0024   0.0004  -0.00050  0.00002   -0.00
 sum  17.9780   6.0661   -0.7963   0.0948   0.06798 -0.00101     3.68 v+c  -12.51
 E_band         3.50510702 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2416   1.0390    0.0078  -0.0008  -0.00000  0.00000    -2.07 s      0.12
  p    1.4112   1.5386   -0.0017  -0.0037   0.00021  0.00001     0.02 ns     0.00
  d    1.8661   0.3739   -0.0495   0.0000  -0.00276 -0.00010    -0.00 cor    0.12
  f    0.3215   0.0630   -0.0083   0.0001  -0.00078 -0.00000   -0.00
 sum   3.8405   3.0145   -0.0517  -0.0044  -0.00333 -0.00010    -2.06 v+c   -1.94
 E_band         1.26207589 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2080   0.5508    0.0035  -0.0010  -0.00000  0.00000    -4.98 s      2.49
  p    1.9041   0.7293   -0.0540  -0.0020   0.00030 -0.00001     0.01 ns    -0.02
  d   11.3700   2.5898   -0.0597  -0.0218   0.00331 -0.00019     0.02 cor    2.47
  f    0.3512   0.0690   -0.0086   0.0001  -0.00082 -0.00001   -0.00
 sum  13.8332   3.9389   -0.1187  -0.0248   0.00279 -0.00020    -4.96 v+c   -2.48
 E_band         2.15831284 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2112   0.5914    0.0040  -0.0014  -0.00000  0.00000    -6.76 s      5.33
  p    1.8172   0.7870   -0.0451  -0.0027   0.00027 -0.00000     0.02 ns    -0.03
  d   16.3710   3.5850    0.0972  -0.0507  -0.00356  0.00035     0.26 cor    5.30
  f    0.3371   0.0659   -0.0085   0.0000  -0.00079 -0.00001   -0.00
 sum  18.7365   5.0294    0.0476  -0.0548  -0.00409  0.00034    -6.47 v+c   -1.17
 E_band         2.80011641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2174   0.6200    0.0039   0.0026  -0.00000 -0.00000    15.60 s    -33.53
  p    1.8058   0.8184   -0.0497   0.0031   0.00040 -0.00004    -0.09 ns     0.15
  d   21.3747   4.6081    0.8176   0.3007   0.10845 -0.00472    -3.09 cor  -33.38
  f    0.3237   0.0630   -0.0076   0.0002  -0.00076 -0.00000   -0.00
 sum  23.7216   6.1094    0.7642   0.3066   0.10809 -0.00476    12.42 v+c  -20.96
 E_band         3.45057121 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0398   9.0000             0.0540           -0.00135
 E_band         4.88143410 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964366367630900     
 <SCF>:   QEL    21.894865769950503     
 <SCF>:   QEL    22.987642624455088     
 <SCF>:   QEL    24.066106483632517     
 <SCF>:   QEL    13.014514378670620     
 <SCF>:   QEL    21.938929300575442     
 <SCF>:   QEL    23.029357097829354     
 <SCF>:   QEL    24.109420963801476     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96437  -0.03563  -0.00000    1  -0.00817   0.00573
       2   721  22  21.89487  -0.10513   0.00000    1  -0.00817   0.00573
       3   721  23  22.98764  -0.01236   0.00000    1  -0.00817   0.00573
       4   721  24  24.06611   0.06611  -0.00000    1  -0.00817   0.00573
       5   721  13  13.01451   0.01451  -0.00000    2   0.00817  -0.00573
       6   721  22  21.93893  -0.06107   0.00000    2   0.00817  -0.00573
       7   721  23  23.02936   0.02936   0.00000    2   0.00817  -0.00573
       8   721  24  24.10942   0.10942  -0.00000    2   0.00817  -0.00573

     total energy       -3090.30322125

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750936
 *******************************************************************************

     rms-error for type  1:  V =  6.9962D-04     B =  7.4948D-04
     rms-error for type  2:  V =  5.6794D-03     B =  5.3865D-04
     rms-error for type  3:  V =  2.5389D-03     B =  6.4768D-04
     rms-error for type  4:  V =  6.1598D-03     B =  1.0204D-02
     rms-error for type  5:  V =  1.1423D-03     B =  6.6638D-04
     rms-error for type  6:  V =  1.5596D-03     B =  8.5947D-04
     rms-error for type  7:  V =  6.5083D-04     B =  7.5555D-04
     rms-error for type  8:  V =  3.0105D-03     B =  5.3776D-03
     iter.  24     average:  V =  6.1598D-03     B =  1.0204D-02

     execution time for last iteration        13.352 sec


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


 *******************************************************************************
  24 ERR 0.616E-02 0.102E-01 EF  0.69987 -0.00001 D  29.040 M   0.0540  -0.0014
     ETOT      -3090.30322125    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387105     2     2    core     -
          Al     1  13   2  s  1/2      -6.751299     2     4    core     -
          Al     1  13   2  p  1/2      -3.994346
          Al     1  13   2  p  3/2      -3.962025     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618713     2     2    core     -
          Ti     2  22   2  s  1/2     -38.129951     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685724
          Ti     2  22   2  p  3/2     -31.262729     6    10    core     -
          Ti     2  22   3  s  1/2      -3.368018     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684205
          Ti     2  22   3  p  3/2      -1.636114     6    18    core     -

          V      3  23   1  s  1/2    -392.027745     2     2    core     -
          V      3  23   2  s  1/2     -42.983951     2     4    core     -
          V      3  23   2  p  1/2     -36.108200
          V      3  23   2  p  3/2     -35.587915     6    10    core     -
          V      3  23   3  s  1/2      -3.931691     2    12    core     -
          V      3  23   3  p  1/2      -2.075589
          V      3  23   3  p  3/2      -2.014168     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200493     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047456     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735463
          Cr     4  24   2  p  3/2     -40.101887     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488614     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458365
          Cr     4  24   3  p  3/2      -2.381668     6    18    core     -

          Al     5  13   1  s  1/2    -109.412771     2     2    core     -
          Al     5  13   2  s  1/2      -6.770131     2     4    core     -
          Al     5  13   2  p  1/2      -4.013410
          Al     5  13   2  p  3/2      -3.981056     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647701     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161113     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716649
          Ti     6  22   2  p  3/2     -31.293666     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392230     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706604
          Ti     6  22   3  p  3/2      -1.658332     6    18    core     -

          V      7  23   1  s  1/2    -392.054900     2     2    core     -
          V      7  23   2  s  1/2     -43.011570     2     4    core     -
          V      7  23   2  p  1/2     -36.135758
          V      7  23   2  p  3/2     -35.615475     6    10    core     -
          V      7  23   3  s  1/2      -3.954609     2    12    core     -
          V      7  23   3  p  1/2      -2.097268
          V      7  23   3  p  3/2      -2.035701     6    18    core     -

          Cr     8  24   1  s  1/2    -430.217514     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063179     2     4    core     -
          Cr     8  24   2  p  1/2     -40.751301
          Cr     8  24   2  p  3/2     -40.117715     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502518     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471609
          Cr     8  24   3  p  3/2      -2.394828     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38713894      -345270.969    -0.997
   1   1s1/2  1/2  -1   2    -109.38707097       345271.097     0.997
                                                      0.129    -0.000

   1   2s1/2 -1/2  -1  12      -6.75134027       -23336.775    -1.000
   1   2s1/2  1/2  -1   3      -6.75125836        23336.773     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96207511        -3543.777    -1.000
   1   2p3/2 -1/2  -2   4      -3.96204169        -1184.334    -0.330
   1   2p1/2 -1/2   1   5      -3.99432980        -6001.966     0.330
   1   2p3/2  1/2  -2   3      -3.96200834         1178.216     0.336
   1   2p1/2  1/2   1   3      -3.99436313         6008.070    -0.336
   1   2p3/2  3/2  -2   3      -3.96197506         3543.792     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.127
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61872318     -1761354.586    -0.992
   2   1s1/2  1/2  -1   2    -355.61870303      1761354.624     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13013554      -154127.571    -0.999
   2   2s1/2  1/2  -1   3     -38.12976567       154129.492     0.999
                                                      1.921    -0.000

   2   2p3/2 -3/2  -2  10     -31.26287847       -25845.994    -0.998
   2   2p3/2 -1/2  -2   3     -31.26277889        -8620.486    -0.332
   2   2p1/2 -1/2   1   5     -31.68567547       -45062.629     0.331
   2   2p3/2  1/2  -2   3     -31.26267936         8610.296     0.333
   2   2p1/2  1/2   1   3     -31.68577319        45072.489    -0.333
   2   2p3/2  3/2  -2   3     -31.26257988        25846.320     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36856044       -21220.457    -1.000
   2   3s1/2  1/2  -1   3      -3.36747587        21220.253     1.000
                                                     -0.204     0.000

   2   3p3/2 -3/2  -2  14      -1.63665329        -2966.184    -1.000
   2   3p3/2 -1/2  -2   4      -1.63628830        -1008.010    -0.313
   2   3p1/2 -1/2   1   5      -1.68403077        -5167.460     0.313
   2   3p3/2  1/2  -2   3      -1.63592881          970.649     0.353
   2   3p1/2  1/2   1   3      -1.68439061         5204.857    -0.353
   2   3p3/2  3/2  -2   3      -1.63557459         2966.138     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.742
                                      (S)             1.756
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000954

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02775924     -2023732.041    -0.991
   3   1s1/2  1/2  -1   2    -392.02773090      2023732.233     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98455356      -180152.813    -0.998
   3   2s1/2  1/2  -1   3     -42.98334784       180159.325     0.998
                                                      6.512    -0.000

   3   2p3/2 -3/2  -2   9     -35.58839374       -30275.138    -0.998
   3   2p3/2 -1/2  -2   3     -35.58807441       -10107.492    -0.331
   3   2p1/2 -1/2   1   5     -36.10804385       -52997.729     0.330
   3   2p3/2  1/2  -2   3     -35.58775546        10076.384     0.334
   3   2p1/2  1/2   1   3     -36.10835636        53027.723    -0.333
   3   2p3/2  3/2  -2   3     -35.58743690        30276.239     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93326327       -25387.176    -1.000
   3   3s1/2  1/2  -1   3      -3.93011953        25385.285     1.000
                                                     -1.891     0.000

   3   3p3/2 -3/2  -2  14      -2.01571097        -3599.042    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464695        -1254.207    -0.287
   3   3p1/2 -1/2   1   5      -2.07510799        -6266.622     0.287
   3   3p3/2  1/2  -2   4      -2.01361920         1152.452     0.377
   3   3p1/2  1/2   1   4      -2.07613848         6368.795    -0.377
   3   3p3/2  3/2  -2   3      -2.01262425         3598.612     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.787
                                      (S)             4.813
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20050283     -2312157.598    -0.990
   4   1s1/2  1/2  -1   2    -430.20048399      2312156.952     0.990
                                                     -0.646     0.000

   4   2s1/2 -1/2  -1   7     -48.04524096      -209117.760    -0.998
   4   2s1/2  1/2  -1   3     -48.04967098       209092.754     0.998
                                                    -25.006     0.000

   4   2p3/2 -3/2  -2   9     -40.10015946       -35187.798    -0.998
   4   2p3/2 -1/2  -2   4     -40.10130691       -11675.381    -0.337
   4   2p1/2 -1/2   1   5     -40.73602942       -61932.664     0.336
   4   2p3/2  1/2  -2   3     -40.10245842        11782.603     0.328
   4   2p1/2  1/2   1   3     -40.73490390        61829.727    -0.327
   4   2p3/2  3/2  -2   3     -40.10361404        35183.577     0.998
                                                      0.064     0.000

   4   3s1/2 -1/2  -1  11      -4.48344229       -29931.419    -1.000
   4   3s1/2  1/2  -1   3      -4.49378611        29943.043     1.000
                                                     11.623    -0.000

   4   3p3/2 -3/2  -2  13      -2.37665715        -4282.545    -1.000
   4   3p3/2 -1/2  -2   4      -2.37971863        -1299.185    -0.442
   4   3p1/2 -1/2   1   5      -2.46032261        -7691.452     0.441
   4   3p3/2  1/2  -2   4      -2.38303392         1616.396     0.210
   4   3p1/2  1/2   1   4      -2.45699058         7371.608    -0.210
   4   3p3/2  3/2  -2   3      -2.38667890         4285.178     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -13.965
                                      (S)           -14.029
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001097

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41280035      -345275.013    -0.997
   5   1s1/2  1/2  -1   2    -109.41274164       345275.114     0.997
                                                      0.102    -0.000

   5   2s1/2 -1/2  -1  12      -6.77016679       -23351.094    -1.000
   5   2s1/2  1/2  -1   3      -6.77009501        23351.104     1.000
                                                      0.010    -0.000

   5   2p3/2 -3/2  -2  18      -3.98109919        -3547.204    -1.000
   5   2p3/2 -1/2  -2   4      -3.98107002        -1185.084    -0.331
   5   2p1/2 -1/2   1   5      -4.01339596        -6008.106     0.331
   5   2p3/2  1/2  -2   3      -3.98104091         1179.744     0.336
   5   2p1/2  1/2   1   3      -4.01342506         6013.431    -0.335
   5   2p3/2  3/2  -2   3      -3.98101184         3547.219     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          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    -355.64770996     -1761352.830    -0.992
   6   1s1/2  1/2  -1   2    -355.64769277      1761352.899     0.992
                                                      0.069    -0.000

   6   2s1/2 -1/2  -1   8     -38.16135704      -154126.269    -0.999
   6   2s1/2  1/2  -1   3     -38.16086925       154128.854     0.999
                                                      2.585    -0.000

   6   2p3/2 -3/2  -2  10     -31.29386124       -25845.384    -0.998
   6   2p3/2 -1/2  -2   3     -31.29373069        -8621.888    -0.332
   6   2p1/2 -1/2   1   5     -31.71658555       -45060.105     0.331
   6   2p3/2  1/2  -2   3     -31.29360022         8608.532     0.334
   6   2p1/2  1/2   1   3     -31.71671359        45073.019    -0.333
   6   2p3/2  3/2  -2   3     -31.29346983        25845.822     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  11      -3.39294956       -21258.778    -1.000
   6   3s1/2  1/2  -1   3      -3.39151093        21258.520     1.000
                                                     -0.258     0.000

   6   3p3/2 -3/2  -2  15      -1.65904781        -2975.039    -1.000
   6   3p3/2 -1/2  -2   4      -1.65856129        -1017.501    -0.306
   6   3p1/2 -1/2   1   5      -1.70637507        -5175.993     0.306
   6   3p3/2  1/2  -2   4      -1.65808447          967.971     0.359
   6   3p1/2  1/2   1   4      -1.70685234         5225.571    -0.359
   6   3p3/2  3/2  -2   3      -1.65761681         2974.978     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.379
                                      (S)             2.396
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00001070

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05491129     -2023732.576    -0.991
   7   1s1/2  1/2  -1   2    -392.05488785      2023732.788     0.991
                                                      0.212    -0.000

   7   2s1/2 -1/2  -1   7     -43.01223693      -180153.002    -0.998
   7   2s1/2  1/2  -1   3     -43.01090367       180160.246     0.998
                                                      7.244    -0.000

   7   2p3/2 -3/2  -2   9     -35.61600277       -30275.028    -0.998
   7   2p3/2 -1/2  -2   3     -35.61565044       -10109.090    -0.331
   7   2p1/2 -1/2   1   5     -36.13558609       -52996.077     0.330
   7   2p3/2  1/2  -2   3     -35.61529857        10074.772     0.334
   7   2p1/2  1/2   1   3     -36.13593079        53029.155    -0.334
   7   2p3/2  3/2  -2   3     -35.61494717        30276.253     0.998
                                                     -0.016    -0.000

   7   3s1/2 -1/2  -1  10      -3.95634026       -25416.398    -1.000
   7   3s1/2  1/2  -1   3      -3.95287814        25414.198     1.000
                                                     -2.200     0.000

   7   3p3/2 -3/2  -2  14      -2.03739913        -3606.150    -1.000
   7   3p3/2 -1/2  -2   4      -2.03622487        -1262.407    -0.283
   7   3p1/2 -1/2   1   5      -2.09674269        -6272.770     0.283
   7   3p3/2  1/2  -2   4      -2.03509461         1150.500     0.381
   7   3p1/2  1/2   1   4      -2.09787612         6385.168    -0.381
   7   3p3/2  3/2  -2   3      -2.03400375         3605.648     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      5.230
                                      (S)             5.256
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000911

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21750073     -2312161.487    -0.990
   8   1s1/2  1/2  -1   2    -430.21752693      2312159.897     0.990
                                                     -1.589     0.000

   8   2s1/2 -1/2  -1   7     -48.05824552      -209134.781    -0.998
   8   2s1/2  1/2  -1   3     -48.06811396       209079.671     0.998
                                                    -55.111     0.000

   8   2p3/2 -3/2  -2   9     -40.11385377       -35190.825    -0.998
   8   2p3/2 -1/2  -2   4     -40.11640760       -11611.014    -0.343
   8   2p1/2 -1/2   1   5     -40.75257970       -61995.462     0.342
   8   2p3/2  1/2  -2   3     -40.11898161        11850.729     0.322
   8   2p1/2  1/2   1   3     -40.75006291        61765.195    -0.321
   8   2p3/2  3/2  -2   3     -40.12157629        35181.518     0.998
                                                      0.141     0.000

   8   3s1/2 -1/2  -1  11      -4.49096174       -29939.438    -1.000
   8   3s1/2  1/2  -1   3      -4.51407505        29963.737     1.000
                                                     24.299    -0.000

   8   3p3/2 -3/2  -2  13      -2.38360343        -4284.966    -1.000
   8   3p3/2 -1/2  -2   4      -2.38977283        -1209.873    -0.553
   8   3p1/2 -1/2   1   5      -2.47668312        -7789.987     0.553
   8   3p3/2  1/2  -2   4      -2.39698306         1936.744     0.043
   8   3p1/2  1/2   1   4      -2.46943794         7057.626    -0.043
   8   3p3/2  3/2  -2   3      -2.40605335         4290.457     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -32.259
                                      (S)           -32.401
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00002047


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330501242
                  INT       -0.0330501242     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004305472
                  INT       -0.0004305472     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000067536
                  INT        0.0000067536     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192694376
                  INT       -0.0192694376     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009375755
                  INT       -0.0009375755     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002039157
                  INT       -0.0002039157     RAT   1.0000000000
 IT   3  charge   DNS        0.0053752766
                  INT        0.0053752766     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035395479
                  INT       -0.0035395479     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000040042
                  INT       -0.0000040042     RAT   1.0000000000
 IT   4  charge   DNS        0.0163702031
                  INT        0.0163702031     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037511924
                  INT       -0.0037511924     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000923825
                  INT        0.0000923825     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332911684
                  INT       -0.0332911684     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003807286
                  INT       -0.0003807286     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000114920
                  INT       -0.0000114920     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523839358
                  INT       -0.0523839358     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020335163
                  INT       -0.0020335163     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000335079
                  INT       -0.0000335079     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486060400
                  INT       -0.0486060400     RAT   1.0000000000
 IT   7  spin     DNS       -0.0030772878
                  INT       -0.0030772878     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000263309
                  INT       -0.0000263309     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344661012
                  INT       -0.0344661012     RAT   1.0000000000
 IT   8  spin     DNS        0.0043488109
                  INT        0.0043488109     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005507926
                  INT       -0.0005507926     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999973544
 <SCF>:     TOTDOSEF    29.0333096273  TOTDOSEFX   29.0333096273

 <CHRDNS>:  TOTNOS       8.9999973544  DQ          -0.0000026456
 <CHRDNS>:  TOTDOS      29.0333096273  TOTDOSX     29.0333096273


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000265 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69987133


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1147   1.0524    0.0018  -0.0009  -0.00000  0.00000    -2.44 s      0.13
  p    1.4822   1.5336   -0.0021  -0.0041   0.00083 -0.00000     0.02 ns     0.00
  d    1.4117   0.3189    0.0237   0.0006  -0.00268 -0.00004    -0.01 cor    0.13
  f    0.3649   0.0596    0.0026   0.0004  -0.00063  0.00001   -0.01
 sum   3.3736   2.9644    0.0261  -0.0040  -0.00249 -0.00003    -2.44 v+c   -2.31
 E_band         1.28632855 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1492   0.5636    0.0002  -0.0012  -0.00000  0.00000    -5.82 s      1.76
  p    2.5396   0.6580   -0.0919  -0.0016   0.00076 -0.00005    -0.05 ns    -0.01
  d   17.5395   2.6068   -0.6696  -0.0190   0.04219 -0.00065    -0.08 cor    1.74
  f    0.3692   0.0666    0.0025   0.0003  -0.00049  0.00002   -0.01
 sum  20.5975   3.8950   -0.7588  -0.0215   0.04246 -0.00069    -5.95 v+c   -4.21
 E_band         2.22539239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1444   0.6068    0.0005  -0.0015  -0.00000  0.00000    -7.81 s      4.81
  p    2.3497   0.7243   -0.0743  -0.0027   0.00092 -0.00004    -0.02 ns    -0.03
  d   17.1381   3.5933   -0.3185  -0.0519   0.03333  0.00043     0.30 cor    4.79
  f    0.3566   0.0633    0.0024   0.0003  -0.00051  0.00001   -0.00
 sum  19.9888   4.9877   -0.3899  -0.0558   0.03374  0.00041    -7.54 v+c   -2.75
 E_band         2.87442960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1437   0.6406    0.0003   0.0004  -0.00000 -0.00000     3.50 s    -14.03
  p    2.2799   0.7666   -0.0737   0.0001   0.00107 -0.00006    -0.07 ns     0.06
  d   15.2031   4.5982   -0.6201   0.0782   0.06002 -0.00082    -0.62 cor  -13.96
  f    0.3442   0.0604    0.0028   0.0004  -0.00048  0.00002   -0.00
 sum  17.9709   6.0659   -0.6908   0.0791   0.06061 -0.00086     2.81 v+c  -11.16
 E_band         3.50516414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2415   1.0390    0.0077  -0.0007  -0.00000  0.00000    -1.74 s      0.11
  p    1.4112   1.5386    0.0010  -0.0033   0.00017  0.00001     0.02 ns     0.00
  d    1.8665   0.3739   -0.0453  -0.0002  -0.00240 -0.00010    -0.00 cor    0.11
  f    0.3215   0.0630   -0.0074   0.0000  -0.00070 -0.00000   -0.00
 sum   3.8406   3.0145   -0.0441  -0.0042  -0.00293 -0.00009    -1.72 v+c   -1.61
 E_band         1.26209602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2079   0.5508    0.0038  -0.0010  -0.00000  0.00000    -4.61 s      2.40
  p    1.9042   0.7293   -0.0466  -0.0020   0.00024 -0.00001     0.01 ns    -0.02
  d   11.3669   2.5898   -0.0307  -0.0204   0.00220 -0.00016     0.02 cor    2.38
  f    0.3511   0.0690   -0.0077   0.0000  -0.00074 -0.00001   -0.00
 sum  13.8302   3.9390   -0.0813  -0.0233   0.00170 -0.00017    -4.58 v+c   -2.20
 E_band         2.15832675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2111   0.5914    0.0042  -0.0013  -0.00000  0.00000    -6.36 s      5.26
  p    1.8174   0.7870   -0.0384  -0.0027   0.00021  0.00000     0.03 ns    -0.03
  d   16.3665   3.5850    0.1220  -0.0483  -0.00451  0.00035     0.26 cor    5.23
  f    0.3371   0.0659   -0.0076  -0.0000  -0.00071 -0.00001   -0.00
 sum  18.7320   5.0294    0.0802  -0.0522  -0.00501  0.00034    -6.08 v+c   -0.85
 E_band         2.80015640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2173   0.6199    0.0041   0.0025  -0.00000 -0.00000    15.31 s    -32.40
  p    1.8060   0.8183   -0.0429   0.0030   0.00033 -0.00004    -0.08 ns     0.14
  d   21.3612   4.6081    0.8055   0.2932   0.10535 -0.00457    -3.00 cor  -32.26
  f    0.3237   0.0630   -0.0068   0.0001  -0.00068 -0.00000   -0.00
 sum  23.7082   6.1094    0.7600   0.2988   0.10500 -0.00461    12.23 v+c  -20.03
 E_band         3.45068174 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0333   9.0000             0.0495           -0.00125
 E_band         4.88150570 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964387016448052     
 <SCF>:   QEL    21.894976791852169     
 <SCF>:   QEL    22.987682139266489     
 <SCF>:   QEL    24.065925536882780     
 <SCF>:   QEL    13.014514235292440     
 <SCF>:   QEL    21.938955098010410     
 <SCF>:   QEL    23.029423984081035     
 <SCF>:   QEL    24.109390536388783     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96439  -0.03561  -0.00000    1  -0.00820   0.00574
       2   721  22  21.89498  -0.10502  -0.00000    1  -0.00820   0.00574
       3   721  23  22.98768  -0.01232  -0.00000    1  -0.00820   0.00574
       4   721  24  24.06593   0.06593   0.00000    1  -0.00820   0.00574
       5   721  13  13.01451   0.01451  -0.00000    2   0.00820  -0.00574
       6   721  22  21.93896  -0.06104  -0.00000    2   0.00820  -0.00574
       7   721  23  23.02942   0.02942  -0.00000    2   0.00820  -0.00574
       8   721  24  24.10939   0.10939  -0.00000    2   0.00820  -0.00574

     total energy       -3090.30323190

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750940
 *******************************************************************************

     rms-error for type  1:  V =  5.1097D-04     B =  7.6154D-04
     rms-error for type  2:  V =  2.9562D-03     B =  3.0768D-04
     rms-error for type  3:  V =  1.1012D-03     B =  3.7813D-04
     rms-error for type  4:  V =  3.5508D-03     B =  9.0145D-03
     rms-error for type  5:  V =  4.8248D-04     B =  6.1428D-04
     rms-error for type  6:  V =  1.0384D-03     B =  9.9661D-04
     rms-error for type  7:  V =  1.8245D-04     B =  1.1034D-03
     rms-error for type  8:  V =  1.5979D-03     B =  4.6763D-03
     iter.  25     average:  V =  3.5508D-03     B =  9.0145D-03

     execution time for last iteration        13.368 sec


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


 *******************************************************************************
  25 ERR 0.355E-02 0.901E-02 EF  0.69987  0.00000 D  29.033 M   0.0495  -0.0012
     ETOT      -3090.30323190    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387135     2     2    core     -
          Al     1  13   2  s  1/2      -6.751206     2     4    core     -
          Al     1  13   2  p  1/2      -3.994249
          Al     1  13   2  p  3/2      -3.961927     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618991     2     2    core     -
          Ti     2  22   2  s  1/2     -38.129732     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685559
          Ti     2  22   2  p  3/2     -31.262560     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367828     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684045
          Ti     2  22   3  p  3/2      -1.635957     6    18    core     -

          V      3  23   1  s  1/2    -392.028828     2     2    core     -
          V      3  23   2  s  1/2     -42.984273     2     4    core     -
          V      3  23   2  p  1/2     -36.108614
          V      3  23   2  p  3/2     -35.588323     6    10    core     -
          V      3  23   3  s  1/2      -3.931616     2    12    core     -
          V      3  23   3  p  1/2      -2.075524
          V      3  23   3  p  3/2      -2.014103     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203407     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048814     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737025
          Cr     4  24   2  p  3/2     -40.103434     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458409
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413055     2     2    core     -
          Al     5  13   2  s  1/2      -6.770257     2     4    core     -
          Al     5  13   2  p  1/2      -4.013534
          Al     5  13   2  p  3/2      -3.981179     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648012     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161015     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716595
          Ti     6  22   2  p  3/2     -31.293608     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392127     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706518
          Ti     6  22   3  p  3/2      -1.658248     6    18    core     -

          V      7  23   1  s  1/2    -392.055713     2     2    core     -
          V      7  23   2  s  1/2     -43.011806     2     4    core     -
          V      7  23   2  p  1/2     -36.136062
          V      7  23   2  p  3/2     -35.615774     6    10    core     -
          V      7  23   3  s  1/2      -3.954571     2    12    core     -
          V      7  23   3  p  1/2      -2.097236
          V      7  23   3  p  3/2      -2.035670     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219883     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064229     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752521
          Cr     8  24   2  p  3/2     -40.118922     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502581     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471666
          Cr     8  24   3  p  3/2      -2.394881     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38716360      -345271.294    -0.997
   1   1s1/2  1/2  -1   2    -109.38710662       345271.403     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.75123975       -23336.703    -1.000
   1   2s1/2  1/2  -1   3      -6.75117128        23336.702     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96196940        -3543.773    -1.000
   1   2p3/2 -1/2  -2   4      -3.96194141        -1183.832    -0.331
   1   2p1/2 -1/2   1   5      -3.99423485        -6002.456     0.331
   1   2p3/2  1/2  -2   3      -3.96191347         1178.706     0.335
   1   2p1/2  1/2   1   3      -3.99426278         6007.569    -0.335
   1   2p3/2  3/2  -2   3      -3.96188557         3543.785     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.109
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61900058     -1761355.347    -0.992
   2   1s1/2  1/2  -1   2    -355.61898166      1761355.398     0.992
                                                      0.052    -0.000

   2   2s1/2 -1/2  -1   8     -38.12992319      -154128.296    -0.999
   2   2s1/2  1/2  -1   3     -38.12954040       154130.296     0.999
                                                      2.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.26271430       -25846.176    -0.998
   2   2p3/2 -1/2  -2   3     -31.26261134        -8620.723    -0.332
   2   2p1/2 -1/2   1   5     -31.68550809       -45062.791     0.331
   2   2p3/2  1/2  -2   3     -31.26250842         8610.186     0.333
   2   2p1/2  1/2   1   3     -31.68560913        45072.985    -0.333
   2   2p3/2  3/2  -2   3     -31.26240555        25846.515     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36839123       -21219.585    -1.000
   2   3s1/2  1/2  -1   3      -3.36726465        21219.377     1.000
                                                     -0.208     0.000

   2   3p3/2 -3/2  -2  14      -1.63651751        -2965.994    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613814        -1008.720    -0.312
   2   3p1/2 -1/2   1   5      -1.68386437        -5166.360     0.312
   2   3p3/2  1/2  -2   3      -1.63576472          969.908     0.354
   2   3p1/2  1/2   1   3      -1.68423815         5205.209    -0.354
   2   3p3/2  3/2  -2   3      -1.63539697         2965.947     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.829
                                      (S)             1.844
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000996

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02884025     -2023733.154    -0.991
   3   1s1/2  1/2  -1   2    -392.02881486      2023733.357     0.991
                                                      0.204    -0.000

   3   2s1/2 -1/2  -1   7     -42.98490705      -180154.140    -0.998
   3   2s1/2  1/2  -1   3     -42.98363968       180161.014     0.998
                                                      6.874    -0.000

   3   2p3/2 -3/2  -2   9     -35.58882478       -30275.451    -0.998
   3   2p3/2 -1/2  -2   3     -35.58848956       -10108.384    -0.331
   3   2p1/2 -1/2   1   5     -36.10845002       -52997.581     0.330
   3   2p3/2  1/2  -2   3     -35.58815475        10075.730     0.334
   3   2p1/2  1/2   1   3     -36.10877803        53029.058    -0.333
   3   2p3/2  3/2  -2   3     -35.58782037        30276.613     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93326922       -25387.206    -1.000
   3   3s1/2  1/2  -1   3      -3.92996371        25385.184     1.000
                                                     -2.022     0.000

   3   3p3/2 -3/2  -2  14      -2.01572529        -3599.040    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460515        -1257.187    -0.285
   3   3p1/2 -1/2   1   5      -2.07502084        -6263.594     0.285
   3   3p3/2  1/2  -2   4      -2.01352517         1150.236     0.379
   3   3p1/2  1/2   1   4      -2.07610376         6370.993    -0.379
   3   3p3/2  3/2  -2   3      -2.01248133         3598.578     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.028
                                      (S)             5.055
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001066

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20341723     -2312159.638    -0.990
   4   1s1/2  1/2  -1   2    -430.20339676      2312159.209     0.990
                                                     -0.429     0.000

   4   2s1/2 -1/2  -1   7     -48.04728021      -209117.548    -0.998
   4   2s1/2  1/2  -1   3     -48.05034842       209100.166     0.998
                                                    -17.382     0.000

   4   2p3/2 -3/2  -2   9     -40.10223888       -35187.943    -0.998
   4   2p3/2 -1/2  -2   4     -40.10303345       -11691.949    -0.336
   4   2p1/2 -1/2   1   5     -40.73741647       -61918.387     0.335
   4   2p3/2  1/2  -2   3     -40.10382998        11766.113     0.329
   4   2p1/2  1/2   1   3     -40.73663803        61847.201    -0.328
   4   2p3/2  3/2  -2   3     -40.10462846        35185.009     0.998
                                                      0.044     0.000

   4   3s1/2 -1/2  -1  11      -4.48509963       -29934.669    -1.000
   4   3s1/2  1/2  -1   3      -4.49224297        29942.973     1.000
                                                      8.304    -0.000

   4   3p3/2 -3/2  -2  13      -2.37825022        -4283.238    -1.000
   4   3p3/2 -1/2  -2   4      -2.38041944        -1333.316    -0.410
   4   3p1/2 -1/2   1   5      -2.45970170        -7657.614     0.410
   4   3p3/2  1/2  -2   4      -2.38271509         1551.325     0.249
   4   3p1/2  1/2   1   4      -2.45739411         7437.720    -0.249
   4   3p3/2  3/2  -2   3      -2.38516218         4285.121     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.464
                                      (S)            -9.507
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000732

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41307768      -345275.353    -0.997
   5   1s1/2  1/2  -1   2    -109.41303235       345275.439     0.997
                                                      0.086    -0.000

   5   2s1/2 -1/2  -1  12      -6.77028552       -23351.104    -1.000
   5   2s1/2  1/2  -1   3      -6.77022915        23351.119     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.98121328        -3547.219    -1.000
   5   2p3/2 -1/2  -2   4      -3.98119025        -1184.524    -0.331
   5   2p1/2 -1/2   1   5      -4.01352243        -6008.695     0.331
   5   2p3/2  1/2  -2   3      -3.98116725         1180.306     0.335
   5   2p1/2  1/2   1   3      -4.01354540         6012.900    -0.335
   5   2p3/2  3/2  -2   3      -3.98114428         3547.233     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    -355.64801947     -1761353.486    -0.992
   6   1s1/2  1/2  -1   2    -355.64800449      1761353.555     0.992
                                                      0.069    -0.000

   6   2s1/2 -1/2  -1   8     -38.16123455      -154127.039    -0.999
   6   2s1/2  1/2  -1   3     -38.16079631       154129.369     0.999
                                                      2.329    -0.000

   6   2p3/2 -3/2  -2  10     -31.29378390       -25845.562    -0.998
   6   2p3/2 -1/2  -2   3     -31.29366660        -8621.261    -0.332
   6   2p1/2 -1/2   1   5     -31.71653746       -45061.035     0.331
   6   2p3/2  1/2  -2   3     -31.29354937         8609.260     0.334
   6   2p1/2  1/2   1   3     -31.71665250        45072.637    -0.333
   6   2p3/2  3/2  -2   3     -31.29343220        25845.956     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39277509       -21258.200    -1.000
   6   3s1/2  1/2  -1   3      -3.39147838        21257.976     1.000
                                                     -0.224     0.000

   6   3p3/2 -3/2  -2  15      -1.65889341        -2974.919    -1.000
   6   3p3/2 -1/2  -2   4      -1.65845536        -1014.838    -0.309
   6   3p1/2 -1/2   1   5      -1.70631043        -5178.426     0.309
   6   3p3/2  1/2  -2   4      -1.65802520          970.161     0.357
   6   3p1/2  1/2   1   4      -1.70674099         5223.142    -0.357
   6   3p3/2  3/2  -2   3      -1.65760250         2974.869     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.159
                                      (S)             2.175
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000989

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05572288     -2023733.469    -0.991
   7   1s1/2  1/2  -1   2    -392.05570387      2023733.673     0.991
                                                      0.204    -0.000

   7   2s1/2 -1/2  -1   7     -43.01244699      -180154.258    -0.998
   7   2s1/2  1/2  -1   3     -43.01116588       180161.247     0.998
                                                      6.988    -0.000

   7   2p3/2 -3/2  -2   9     -35.61628069       -30275.308    -0.998
   7   2p3/2 -1/2  -2   3     -35.61594255       -10108.482    -0.331
   7   2p1/2 -1/2   1   5     -36.13589713       -52997.198     0.330
   7   2p3/2  1/2  -2   3     -35.61560484        10075.545     0.334
   7   2p1/2  1/2   1   3     -36.13622792        53028.939    -0.333
   7   2p3/2  3/2  -2   3     -35.61526755        30276.489     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95623466       -25416.299    -1.000
   7   3s1/2  1/2  -1   3      -3.95290662        25414.147     1.000
                                                     -2.152     0.000

   7   3p3/2 -3/2  -2  14      -2.03730116        -3606.128    -1.000
   7   3p3/2 -1/2  -2   4      -2.03617434        -1259.871    -0.285
   7   3p1/2 -1/2   1   5      -2.09672959        -6275.282     0.285
   7   3p3/2  1/2  -2   4      -2.03508807         1152.340     0.379
   7   3p1/2  1/2   1   4      -2.09781895         6383.292    -0.379
   7   3p3/2  3/2  -2   3      -2.03403827         3605.638     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.015
                                      (S)             5.040
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000876

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21986949     -2312163.294    -0.990
   8   1s1/2  1/2  -1   2    -430.21989633      2312161.813     0.990
                                                     -1.481     0.000

   8   2s1/2 -1/2  -1   7     -48.05962898      -209135.890    -0.998
   8   2s1/2  1/2  -1   3     -48.06882895       209084.519     0.998
                                                    -51.372     0.000

   8   2p3/2 -3/2  -2   9     -40.11532220       -35191.167    -0.998
   8   2p3/2 -1/2  -2   4     -40.11770452       -11619.063    -0.343
   8   2p1/2 -1/2   1   5     -40.75371229       -61989.101     0.342
   8   2p3/2  1/2  -2   3     -40.12010438        11842.556     0.323
   8   2p1/2  1/2   1   3     -40.75136576        61774.414    -0.322
   8   2p3/2  3/2  -2   3     -40.12252220        35182.492     0.998
                                                      0.131     0.000

   8   3s1/2 -1/2  -1  11      -4.49180918       -29941.215    -1.000
   8   3s1/2  1/2  -1   3      -4.51335325        29963.935     1.000
                                                     22.720    -0.000

   8   3p3/2 -3/2  -2  13      -2.38441987        -4285.346    -1.000
   8   3p3/2 -1/2  -2   4      -2.39024400        -1217.602    -0.541
   8   3p1/2 -1/2   1   5      -2.47632090        -7782.503     0.541
   8   3p3/2  1/2  -2   4      -2.39699604         1892.816     0.064
   8   3p1/2  1/2   1   4      -2.46953619         7102.155    -0.064
   8   3p3/2  3/2  -2   3      -2.40534318         4290.481     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -30.001
                                      (S)           -30.133
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001913


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330409666
                  INT       -0.0330409666     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003615196
                  INT       -0.0003615196     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000059828
                  INT        0.0000059828     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192375720
                  INT       -0.0192375720     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010523520
                  INT       -0.0010523520     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001723757
                  INT       -0.0001723757     RAT   1.0000000000
 IT   3  charge   DNS        0.0054402259
                  INT        0.0054402259     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035452425
                  INT       -0.0035452425     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000128220
                  INT        0.0000128220     RAT   1.0000000000
 IT   4  charge   DNS        0.0164938446
                  INT        0.0164938446     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035985266
                  INT       -0.0035985266     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000724493
                  INT        0.0000724493     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332801934
                  INT       -0.0332801934     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003443559
                  INT       -0.0003443559     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000092811
                  INT       -0.0000092811     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523446927
                  INT       -0.0523446927     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017671666
                  INT       -0.0017671666     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000240017
                  INT       -0.0000240017     RAT   1.0000000000
 IT   7  charge   DNS       -0.0485764530
                  INT       -0.0485764530     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025206720
                  INT       -0.0025206720     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000257643
                  INT       -0.0000257643     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344647350
                  INT       -0.0344647350     RAT   1.0000000000
 IT   8  spin     DNS        0.0046663378
                  INT        0.0046663378     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005205478
                  INT       -0.0005205478     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9992547458
 <SCF>:     TOTDOSEF    29.0205006564  TOTDOSEFX   29.0205006564

 <CHRDNS>:  TOTNOS       8.9992547458  DQ          -0.0007452542
 <CHRDNS>:  TOTDOS      29.0205006564  TOTDOSX     29.0205006564


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00074525 els.
 E_F CORRECTION      0.00002568
 NEW FERMI ENERGY    0.69989701


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1147   1.0524    0.0019  -0.0008  -0.00000  0.00000    -2.09 s      0.11
  p    1.4818   1.5336    0.0043  -0.0034   0.00076 -0.00000     0.02 ns     0.00
  d    1.4107   0.3189    0.0252   0.0006  -0.00239 -0.00004    -0.01 cor    0.11
  f    0.3647   0.0596    0.0035   0.0004  -0.00057  0.00001   -0.01
 sum   3.3718   2.9644    0.0349  -0.0032  -0.00221 -0.00003    -2.09 v+c   -1.98
 E_band         1.28641624 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1491   0.5637    0.0007  -0.0010  -0.00000  0.00000    -5.19 s      1.84
  p    2.5400   0.6583   -0.0717  -0.0017   0.00065 -0.00005    -0.05 ns    -0.01
  d   17.5500   2.6068   -0.6486  -0.0188   0.04047 -0.00054    -0.05 cor    1.83
  f    0.3690   0.0666    0.0034   0.0003  -0.00045  0.00001   -0.01
 sum  20.6082   3.8953   -0.7163  -0.0211   0.04068 -0.00057    -5.29 v+c   -3.47
 E_band         2.22562066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1443   0.6069    0.0009  -0.0014  -0.00000  0.00000    -7.27 s      5.06
  p    2.3499   0.7245   -0.0558  -0.0026   0.00079 -0.00004    -0.01 ns    -0.03
  d   17.1448   3.5933   -0.2747  -0.0523   0.02765  0.00052     0.32 cor    5.03
  f    0.3565   0.0633    0.0032   0.0003  -0.00046  0.00001   -0.00
 sum  19.9954   4.9880   -0.3264  -0.0560   0.02797  0.00050    -6.97 v+c   -1.94
 E_band         2.87467391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1437   0.6406    0.0007   0.0001  -0.00000 -0.00000     1.49 s     -9.51
  p    2.2804   0.7666   -0.0546  -0.0004   0.00091 -0.00005    -0.05 ns     0.04
  d   15.1902   4.5979   -0.4281   0.0470   0.04513 -0.00052    -0.38 cor   -9.46
  f    0.3440   0.0604    0.0035   0.0004  -0.00043  0.00001   -0.01
 sum  17.9583   6.0655   -0.4785   0.0470   0.04561 -0.00055     1.05 v+c   -8.41
 E_band         3.50531298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2412   1.0391    0.0076  -0.0004  -0.00000  0.00000    -1.06 s      0.10
  p    1.4108   1.5386    0.0063  -0.0027   0.00008  0.00001     0.01 ns     0.00
  d    1.8672   0.3739   -0.0371  -0.0005  -0.00165 -0.00008     0.00 cor    0.10
  f    0.3214   0.0630   -0.0058  -0.0001  -0.00054 -0.00000    0.00
 sum   3.8407   3.0146   -0.0290  -0.0037  -0.00211 -0.00008    -1.04 v+c   -0.94
 E_band         1.26222831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2077   0.5509    0.0043  -0.0008  -0.00000  0.00000    -3.84 s      2.17
  p    1.9044   0.7294   -0.0320  -0.0019   0.00011 -0.00000     0.01 ns    -0.02
  d   11.3609   2.5898    0.0279  -0.0174  -0.00009 -0.00009     0.03 cor    2.16
  f    0.3511   0.0690   -0.0059  -0.0001  -0.00057 -0.00001    0.00
 sum  13.8242   3.9391   -0.0057  -0.0202  -0.00055 -0.00010    -3.80 v+c   -1.64
 E_band         2.15847475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2109   0.5914    0.0046  -0.0011  -0.00000  0.00000    -5.53 s      5.04
  p    1.8175   0.7871   -0.0250  -0.0026   0.00009  0.00000     0.03 ns    -0.03
  d   16.3580   3.5850    0.1731  -0.0428  -0.00646  0.00035     0.24 cor    5.02
  f    0.3371   0.0659   -0.0059  -0.0001  -0.00055 -0.00001    0.00
 sum  18.7235   5.0295    0.1469  -0.0466  -0.00693  0.00035    -5.26 v+c   -0.24
 E_band         2.80031808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.6199    0.0046   0.0025  -0.00000 -0.00000    14.74 s    -30.13
  p    1.8061   0.8183   -0.0294   0.0028   0.00020 -0.00004    -0.07 ns     0.13
  d   21.3366   4.6079    0.7820   0.2778   0.09894 -0.00427    -2.82 cor  -30.00
  f    0.3237   0.0630   -0.0051   0.0000  -0.00053 -0.00000   -0.00
 sum  23.6835   6.1092    0.7521   0.2830   0.09861 -0.00431    11.85 v+c  -18.15
 E_band         3.45093441 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0205   9.0000             0.0405           -0.00103
 E_band         4.88182768 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964389772897004     
 <SCF>:   QEL    21.895305122517684     
 <SCF>:   QEL    22.987971036497985     
 <SCF>:   QEL    24.065475607433935     
 <SCF>:   QEL    13.014617496035591     
 <SCF>:   QEL    21.939080517260798     
 <SCF>:   QEL    23.029512259646637     
 <SCF>:   QEL    24.109183534347526     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96439  -0.03561   0.00000    1  -0.00824   0.00577
       2   721  22  21.89531  -0.10469  -0.00000    1  -0.00824   0.00577
       3   721  23  22.98797  -0.01203  -0.00000    1  -0.00824   0.00577
       4   721  24  24.06548   0.06548  -0.00000    1  -0.00824   0.00577
       5   721  13  13.01462   0.01462   0.00000    2   0.00824  -0.00577
       6   721  22  21.93908  -0.06092  -0.00000    2   0.00824  -0.00577
       7   721  23  23.02951   0.02951   0.00000    2   0.00824  -0.00577
       8   721  24  24.10918   0.10918   0.00000    2   0.00824  -0.00577

     total energy       -3090.30324982

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750955
 *******************************************************************************

     rms-error for type  1:  V =  6.0875D-04     B =  7.6459D-04
     rms-error for type  2:  V =  3.4126D-03     B =  1.9540D-04
     rms-error for type  3:  V =  3.9605D-03     B =  2.0712D-04
     rms-error for type  4:  V =  3.0497D-03     B =  6.7064D-03
     rms-error for type  5:  V =  6.2451D-04     B =  5.0333D-04
     rms-error for type  6:  V =  8.8986D-04     B =  1.2566D-03
     rms-error for type  7:  V =  9.5340D-04     B =  1.7886D-03
     rms-error for type  8:  V =  2.9699D-03     B =  3.3510D-03
     iter.  26     average:  V =  3.9605D-03     B =  6.7064D-03

     execution time for last iteration        13.362 sec


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


 *******************************************************************************
  26 ERR 0.396E-02 0.671E-02 EF  0.69990  0.00003 D  29.021 M   0.0405  -0.0010
     ETOT      -3090.30324982    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387149     2     2    core     -
          Al     1  13   2  s  1/2      -6.751275     2     4    core     -
          Al     1  13   2  p  1/2      -3.994315
          Al     1  13   2  p  3/2      -3.961994     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618912     2     2    core     -
          Ti     2  22   2  s  1/2     -38.129773     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685586
          Ti     2  22   2  p  3/2     -31.262588     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367875     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684086
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.028559     2     2    core     -
          V      3  23   2  s  1/2     -42.984185     2     4    core     -
          V      3  23   2  p  1/2     -36.108503
          V      3  23   2  p  3/2     -35.588214     6    10    core     -
          V      3  23   3  s  1/2      -3.931636     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202691     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048461     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736623
          Cr     4  24   2  p  3/2     -40.103035     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488662     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381702     6    18    core     -

          Al     5  13   1  s  1/2    -109.413013     2     2    core     -
          Al     5  13   2  s  1/2      -6.770279     2     4    core     -
          Al     5  13   2  p  1/2      -4.013552
          Al     5  13   2  p  3/2      -3.981197     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647923     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161029     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716597
          Ti     6  22   2  p  3/2     -31.293611     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392157     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706544
          Ti     6  22   3  p  3/2      -1.658274     6    18    core     -

          V      7  23   1  s  1/2    -392.055507     2     2    core     -
          V      7  23   2  s  1/2     -43.011740     2     4    core     -
          V      7  23   2  p  1/2     -36.135978
          V      7  23   2  p  3/2     -35.615692     6    10    core     -
          V      7  23   3  s  1/2      -3.954584     2    12    core     -
          V      7  23   3  p  1/2      -2.097248
          V      7  23   3  p  3/2      -2.035682     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219302     2     2    core     -
          Cr     8  24   2  s  1/2     -48.063955     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752207
          Cr     8  24   2  p  3/2     -40.118611     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502575     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471663
          Cr     8  24   3  p  3/2      -2.394878     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38717831      -345271.234    -0.997
   1   1s1/2  1/2  -1   2    -109.38712000       345271.346     0.997
                                                      0.112    -0.000

   1   2s1/2 -1/2  -1  12      -6.75130998       -23336.699    -1.000
   1   2s1/2  1/2  -1   3      -6.75123987        23336.697     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96203663        -3543.769    -1.000
   1   2p3/2 -1/2  -2   4      -3.96200799        -1183.891    -0.331
   1   2p1/2 -1/2   1   5      -3.99430074        -6002.389     0.331
   1   2p3/2  1/2  -2   3      -3.96197939         1178.646     0.336
   1   2p1/2  1/2   1   3      -3.99432932         6007.622    -0.335
   1   2p3/2  3/2  -2   3      -3.96195085         3543.781     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.110
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61892135     -1761355.178    -0.992
   2   1s1/2  1/2  -1   2    -355.61890232      1761355.227     0.992
                                                      0.050    -0.000

   2   2s1/2 -1/2  -1   8     -38.12996313      -154128.112    -0.999
   2   2s1/2  1/2  -1   3     -38.12958223       154130.101     0.999
                                                      1.989    -0.000

   2   2p3/2 -3/2  -2  10     -31.26274194       -25846.130    -0.998
   2   2p3/2 -1/2  -2   3     -31.26263947        -8620.681    -0.332
   2   2p1/2 -1/2   1   5     -31.68553585       -45062.734     0.331
   2   2p3/2  1/2  -2   3     -31.26253706         8610.196     0.333
   2   2p1/2  1/2   1   3     -31.68563640        45072.879    -0.333
   2   2p3/2  3/2  -2   3     -31.26243469        25846.468     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36843567       -21219.759    -1.000
   2   3s1/2  1/2  -1   3      -3.36731519        21219.552     1.000
                                                     -0.208     0.000

   2   3p3/2 -3/2  -2  14      -1.63655442        -2966.034    -1.000
   2   3p3/2 -1/2  -2   4      -1.63617715        -1008.620    -0.312
   2   3p1/2 -1/2   1   5      -1.68390593        -5166.541     0.312
   2   3p3/2  1/2  -2   3      -1.63580576          970.020     0.354
   2   3p1/2  1/2   1   3      -1.68427769         5205.177    -0.353
   2   3p3/2  3/2  -2   3      -1.63543998         2965.986     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.817
                                      (S)             1.831
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000990

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02857180     -2023732.907    -0.991
   3   1s1/2  1/2  -1   2    -392.02854607      2023733.109     0.991
                                                      0.202    -0.000

   3   2s1/2 -1/2  -1   7     -42.98481482      -180153.802    -0.998
   3   2s1/2  1/2  -1   3     -42.98355504       180160.631     0.998
                                                      6.829    -0.000

   3   2p3/2 -3/2  -2   9     -35.58871283       -30275.372    -0.998
   3   2p3/2 -1/2  -2   3     -35.58837956       -10108.261    -0.331
   3   2p1/2 -1/2   1   5     -36.10834036       -52997.529     0.330
   3   2p3/2  1/2  -2   3     -35.58804672        10075.797     0.334
   3   2p1/2  1/2   1   3     -36.10866646        53028.823    -0.333
   3   2p3/2  3/2  -2   3     -35.58771428        30276.527     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93327845       -25387.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92999296        25385.157     1.000
                                                     -2.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01573286        -3599.034    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461968        -1256.815    -0.285
   3   3p1/2 -1/2   1   5      -2.07504086        -6263.959     0.285
   3   3p3/2  1/2  -2   4      -2.01354617         1150.507     0.379
   3   3p1/2  1/2   1   4      -2.07611728         6370.712    -0.378
   3   3p3/2  3/2  -2   3      -2.01250838         3598.577     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      4.998
                                      (S)             5.025
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001060

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20270111     -2312159.157    -0.990
   4   1s1/2  1/2  -1   2    -430.20268063      2312158.705     0.990
                                                     -0.452     0.000

   4   2s1/2 -1/2  -1   7     -48.04685226      -209117.107    -0.998
   4   2s1/2  1/2  -1   3     -48.05006902       209098.892     0.998
                                                    -18.215     0.000

   4   2p3/2 -3/2  -2   9     -40.10178265       -35187.827    -0.998
   4   2p3/2 -1/2  -2   4     -40.10261573       -11690.105    -0.336
   4   2p1/2 -1/2   1   5     -40.73703367       -61919.772     0.335
   4   2p3/2  1/2  -2   3     -40.10345095        11767.873     0.329
   4   2p1/2  1/2   1   3     -40.73621738        61845.125    -0.328
   4   2p3/2  3/2  -2   3     -40.10428833        35184.752     0.998
                                                      0.047     0.000

   4   3s1/2 -1/2  -1  11      -4.48491590       -29934.007    -1.000
   4   3s1/2  1/2  -1   3      -4.49240789        29942.676     1.000
                                                      8.668    -0.000

   4   3p3/2 -3/2  -2  13      -2.37807700        -4283.103    -1.000
   4   3p3/2 -1/2  -2   4      -2.38034583        -1329.331    -0.413
   4   3p1/2 -1/2   1   5      -2.45976610        -7661.444     0.413
   4   3p3/2  1/2  -2   4      -2.38275310         1558.098     0.245
   4   3p1/2  1/2   1   4      -2.45734637         7430.710    -0.245
   4   3p3/2  3/2  -2   3      -2.38532767         4285.069     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.953
                                      (S)            -9.998
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000772

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41303652      -345275.290    -0.997
   5   1s1/2  1/2  -1   2    -109.41298959       345275.378     0.997
                                                      0.088    -0.000

   5   2s1/2 -1/2  -1  12      -6.77030805       -23351.080    -1.000
   5   2s1/2  1/2  -1   3      -6.77024983        23351.094     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.98123256        -3547.211    -1.000
   5   2p3/2 -1/2  -2   4      -3.98120879        -1184.589    -0.331
   5   2p1/2 -1/2   1   5      -4.01354015        -6008.613     0.331
   5   2p3/2  1/2  -2   3      -3.98118506         1180.237     0.335
   5   2p1/2  1/2   1   3      -4.01356386         6012.952    -0.335
   5   2p3/2  3/2  -2   3      -3.98116136         3547.225     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.101
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64793067     -1761353.342    -0.992
   6   1s1/2  1/2  -1   2    -355.64791540      1761353.411     0.992
                                                      0.069    -0.000

   6   2s1/2 -1/2  -1   8     -38.16125031      -154126.861    -0.999
   6   2s1/2  1/2  -1   3     -38.16080703       154129.215     0.999
                                                      2.355    -0.000

   6   2p3/2 -3/2  -2  10     -31.29378847       -25845.519    -0.998
   6   2p3/2 -1/2  -2   3     -31.29366982        -8621.317    -0.332
   6   2p1/2 -1/2   1   5     -31.71653858       -45060.897     0.331
   6   2p3/2  1/2  -2   3     -31.29355123         8609.177     0.334
   6   2p1/2  1/2   1   3     -31.71665495        45072.634    -0.333
   6   2p3/2  3/2  -2   3     -31.29343271        25845.918     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39281240       -21258.301    -1.000
   6   3s1/2  1/2  -1   3      -3.39150140        21258.074     1.000
                                                     -0.227     0.000

   6   3p3/2 -3/2  -2  15      -1.65892626        -2974.942    -1.000
   6   3p3/2 -1/2  -2   4      -1.65848334        -1015.108    -0.309
   6   3p1/2 -1/2   1   5      -1.70633442        -5178.200     0.309
   6   3p3/2  1/2  -2   4      -1.65804848          969.943     0.357
   6   3p1/2  1/2   1   4      -1.70676967         5223.405    -0.357
   6   3p3/2  3/2  -2   3      -1.65762126         2974.891     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.181
                                      (S)             2.197
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000997

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05551704     -2023733.274    -0.991
   7   1s1/2  1/2  -1   2    -392.05549748      2023733.479     0.991
                                                      0.204    -0.000

   7   2s1/2 -1/2  -1   7     -43.01238160      -180153.977    -0.998
   7   2s1/2  1/2  -1   3     -43.01109784       180160.976     0.998
                                                      6.999    -0.000

   7   2p3/2 -3/2  -2   9     -35.61619931       -30275.243    -0.998
   7   2p3/2 -1/2  -2   3     -35.61586041       -10108.498    -0.331
   7   2p1/2 -1/2   1   5     -36.13581302       -52997.052     0.330
   7   2p3/2  1/2  -2   3     -35.61552194        10075.487     0.334
   7   2p1/2  1/2   1   3     -36.13614456        53028.864    -0.333
   7   2p3/2  3/2  -2   3     -35.61518390        30276.427     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95625173       -25416.270    -1.000
   7   3s1/2  1/2  -1   3      -3.95291703        25414.119     1.000
                                                     -2.151     0.000

   7   3p3/2 -3/2  -2  14      -2.03731712        -3606.124    -1.000
   7   3p3/2 -1/2  -2   4      -2.03618791        -1259.996    -0.285
   7   3p1/2 -1/2   1   5      -2.09674117        -6275.147     0.285
   7   3p3/2  1/2  -2   4      -2.03509943         1152.246     0.379
   7   3p1/2  1/2   1   4      -2.09783275         6383.377    -0.379
   7   3p3/2  3/2  -2   3      -2.03404755         3605.634     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      5.027
                                      (S)             5.052
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000878

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21928918     -2312162.877    -0.990
   8   1s1/2  1/2  -1   2    -430.21931577      2312161.384     0.990
                                                     -1.492     0.000

   8   2s1/2 -1/2  -1   7     -48.05931896      -209135.385    -0.998
   8   2s1/2  1/2  -1   3     -48.06859206       209083.603     0.998
                                                    -51.781     0.000

   8   2p3/2 -3/2  -2   9     -40.11498288       -35191.046    -0.998
   8   2p3/2 -1/2  -2   4     -40.11738395       -11618.155    -0.343
   8   2p1/2 -1/2   1   5     -40.75340798       -61989.650     0.342
   8   2p3/2  1/2  -2   3     -40.11980284        11843.421     0.323
   8   2p1/2  1/2   1   3     -40.75104284        61773.261    -0.321
   8   2p3/2  3/2  -2   3     -40.12223998        35182.301     0.998
                                                      0.132     0.000

   8   3s1/2 -1/2  -1  11      -4.49171817       -29940.798    -1.000
   8   3s1/2  1/2  -1   3      -4.51343311        29963.693     1.000
                                                     22.895    -0.000

   8   3p3/2 -3/2  -2  13      -2.38433433        -4285.262    -1.000
   8   3p3/2 -1/2  -2   4      -2.39019649        -1216.706    -0.542
   8   3p1/2 -1/2   1   5      -2.47636242        -7783.285     0.542
   8   3p3/2  1/2  -2   4      -2.39699871         1897.524     0.061
   8   3p1/2  1/2   1   4      -2.46952727         7097.292    -0.061
   8   3p3/2  3/2  -2   3      -2.40542380         4290.437     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -30.246
                                      (S)           -30.379
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001927


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330511694
                  INT       -0.0330511694     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003692357
                  INT       -0.0003692357     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000060760
                  INT        0.0000060760     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191954197
                  INT       -0.0191954197     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010454887
                  INT       -0.0010454887     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001755738
                  INT       -0.0001755738     RAT   1.0000000000
 IT   3  charge   DNS        0.0054388489
                  INT        0.0054388489     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035485990
                  INT       -0.0035485990     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000112150
                  INT        0.0000112150     RAT   1.0000000000
 IT   4  charge   DNS        0.0164506311
                  INT        0.0164506311     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036210640
                  INT       -0.0036210640     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000747982
                  INT        0.0000747982     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332859191
                  INT       -0.0332859191     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003489290
                  INT       -0.0003489290     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000095370
                  INT       -0.0000095370     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523662059
                  INT       -0.0523662059     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017978765
                  INT       -0.0017978765     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000250986
                  INT       -0.0000250986     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486092577
                  INT       -0.0486092577     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025807773
                  INT       -0.0025807773     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000261436
                  INT       -0.0000261436     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344991805
                  INT       -0.0344991805     RAT   1.0000000000
 IT   8  spin     DNS        0.0046324552
                  INT        0.0046324552     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005245037
                  INT       -0.0005245037     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0003153545
 <SCF>:     TOTDOSEF    29.0101709989  TOTDOSEFX   29.0101709989

 <CHRDNS>:  TOTNOS       9.0003153545  DQ           0.0003153545
 <CHRDNS>:  TOTDOS      29.0101709989  TOTDOSX     29.0101709989


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00031535 els.
 E_F CORRECTION     -0.00001087
 NEW FERMI ENERGY    0.69988614


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1146   1.0524    0.0019  -0.0008  -0.00000  0.00000    -2.13 s      0.11
  p    1.4808   1.5336    0.0036  -0.0035   0.00077 -0.00000     0.02 ns     0.00
  d    1.4109   0.3189    0.0251   0.0006  -0.00242 -0.00004    -0.01 cor    0.11
  f    0.3647   0.0596    0.0034   0.0004  -0.00058  0.00001   -0.01
 sum   3.3710   2.9644    0.0341  -0.0033  -0.00224 -0.00003    -2.13 v+c   -2.02
 E_band         1.28638394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1490   0.5637    0.0006  -0.0011  -0.00000  0.00000    -5.26 s      1.83
  p    2.5377   0.6582   -0.0738  -0.0016   0.00067 -0.00005    -0.05 ns    -0.01
  d   17.5413   2.6068   -0.6517  -0.0188   0.04077 -0.00055    -0.06 cor    1.82
  f    0.3690   0.0666    0.0033   0.0003  -0.00045  0.00001   -0.01
 sum  20.5971   3.8953   -0.7216  -0.0211   0.04098 -0.00058    -5.36 v+c   -3.55
 E_band         2.22556977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1442   0.6069    0.0009  -0.0014  -0.00000  0.00000    -7.33 s      5.03
  p    2.3477   0.7245   -0.0577  -0.0026   0.00080 -0.00004    -0.01 ns    -0.03
  d   17.1312   3.5933   -0.2795  -0.0522   0.02829  0.00051     0.32 cor    5.00
  f    0.3564   0.0633    0.0032   0.0003  -0.00047  0.00001   -0.00
 sum  19.9796   4.9879   -0.3332  -0.0559   0.02863  0.00049    -7.03 v+c   -2.03
 E_band         2.87459333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1436   0.6406    0.0007   0.0001  -0.00000 -0.00000     1.71 s    -10.00
  p    2.2782   0.7666   -0.0567  -0.0004   0.00093 -0.00005    -0.06 ns     0.05
  d   15.1795   4.5979   -0.4480   0.0504   0.04672 -0.00055    -0.41 cor   -9.95
  f    0.3440   0.0604    0.0035   0.0004  -0.00044  0.00001   -0.01
 sum  17.9451   6.0656   -0.5005   0.0505   0.04720 -0.00059     1.24 v+c   -8.71
 E_band         3.50527404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2413   1.0391    0.0076  -0.0005  -0.00000  0.00000    -1.14 s      0.10
  p    1.4100   1.5386    0.0058  -0.0027   0.00009  0.00001     0.02 ns     0.00
  d    1.8665   0.3739   -0.0380  -0.0005  -0.00173 -0.00008     0.00 cor    0.10
  f    0.3213   0.0630   -0.0059  -0.0001  -0.00056 -0.00000    0.00
 sum   3.8391   3.0146   -0.0306  -0.0038  -0.00220 -0.00008    -1.12 v+c   -1.02
 E_band         1.26218374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2077   0.5509    0.0043  -0.0008  -0.00000  0.00000    -3.93 s      2.20
  p    1.9028   0.7294   -0.0335  -0.0019   0.00012 -0.00000     0.01 ns    -0.02
  d   11.3588   2.5898    0.0220  -0.0177   0.00014 -0.00010     0.03 cor    2.18
  f    0.3509   0.0690   -0.0061  -0.0001  -0.00059 -0.00001    0.00
 sum  13.8202   3.9390   -0.0134  -0.0206  -0.00032 -0.00011    -3.88 v+c   -1.70
 E_band         2.15842241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2109   0.5914    0.0046  -0.0011  -0.00000  0.00000    -5.61 s      5.05
  p    1.8159   0.7871   -0.0264  -0.0026   0.00010  0.00000     0.03 ns    -0.03
  d   16.3570   3.5850    0.1685  -0.0433  -0.00626  0.00035     0.24 cor    5.03
  f    0.3369   0.0659   -0.0060  -0.0001  -0.00057 -0.00001    0.00
 sum  18.7207   5.0295    0.1406  -0.0471  -0.00673  0.00035    -5.34 v+c   -0.32
 E_band         2.80024854 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.6199    0.0045   0.0025  -0.00000 -0.00000    14.80 s    -30.38
  p    1.8045   0.8183   -0.0308   0.0028   0.00021 -0.00004    -0.08 ns     0.13
  d   21.3397   4.6080    0.7866   0.2794   0.09969 -0.00430    -2.83 cor  -30.25
  f    0.3235   0.0630   -0.0053   0.0000  -0.00054 -0.00000   -0.00
 sum  23.6848   6.1092    0.7550   0.2847   0.09936 -0.00434    11.89 v+c  -18.36
 E_band         3.45087186 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0102   9.0000             0.0415           -0.00106
 E_band         4.88172291 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964395593400862     
 <SCF>:   QEL    21.895252507880524     
 <SCF>:   QEL    22.987895118349055     
 <SCF>:   QEL    24.065582885529405     
 <SCF>:   QEL    13.014585501478454     
 <SCF>:   QEL    21.939049004527067     
 <SCF>:   QEL    23.029477749381453     
 <SCF>:   QEL    24.109240361394427     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96440  -0.03560   0.00000    1  -0.00822   0.00576
       2   721  22  21.89525  -0.10475   0.00000    1  -0.00822   0.00576
       3   721  23  22.98790  -0.01210  -0.00000    1  -0.00822   0.00576
       4   721  24  24.06558   0.06558  -0.00000    1  -0.00822   0.00576
       5   721  13  13.01459   0.01459   0.00000    2   0.00822  -0.00576
       6   721  22  21.93905  -0.06095  -0.00000    2   0.00822  -0.00576
       7   721  23  23.02948   0.02948   0.00000    2   0.00822  -0.00576
       8   721  24  24.10924   0.10924   0.00000    2   0.00822  -0.00576

     total energy       -3090.30324894

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750951
 *******************************************************************************

     rms-error for type  1:  V =  6.7227D-04     B =  7.6328D-04
     rms-error for type  2:  V =  2.2536D-03     B =  1.3999D-04
     rms-error for type  3:  V =  2.7729D-03     B =  1.5349D-04
     rms-error for type  4:  V =  1.6080D-03     B =  6.9566D-03
     rms-error for type  5:  V =  6.6869D-04     B =  5.1756D-04
     rms-error for type  6:  V =  5.0848D-04     B =  1.2198D-03
     rms-error for type  7:  V =  6.8611D-04     B =  1.7030D-03
     rms-error for type  8:  V =  1.8730D-03     B =  3.4922D-03
     iter.  27     average:  V =  2.7729D-03     B =  6.9566D-03

     execution time for last iteration        13.377 sec


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


 *******************************************************************************
  27 ERR 0.277E-02 0.696E-02 EF  0.69989 -0.00001 D  29.010 M   0.0415  -0.0011
     ETOT      -3090.30324894    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387159     2     2    core     -
          Al     1  13   2  s  1/2      -6.751257     2     4    core     -
          Al     1  13   2  p  1/2      -3.994299
          Al     1  13   2  p  3/2      -3.961978     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618998     2     2    core     -
          Ti     2  22   2  s  1/2     -38.129814     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685633
          Ti     2  22   2  p  3/2     -31.262635     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367875     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.028654     2     2    core     -
          V      3  23   2  s  1/2     -42.984237     2     4    core     -
          V      3  23   2  p  1/2     -36.108561
          V      3  23   2  p  3/2     -35.588271     6    10    core     -
          V      3  23   3  s  1/2      -3.931639     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202810     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048523     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736693
          Cr     4  24   2  p  3/2     -40.103105     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458405
          Cr     4  24   3  p  3/2      -2.381703     6    18    core     -

          Al     5  13   1  s  1/2    -109.413023     2     2    core     -
          Al     5  13   2  s  1/2      -6.770268     2     4    core     -
          Al     5  13   2  p  1/2      -4.013542
          Al     5  13   2  p  3/2      -3.981187     6    10    core     -

          Ti     6  22   1  s  1/2    -355.647986     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161057     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716629
          Ti     6  22   2  p  3/2     -31.293643     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392159     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706546
          Ti     6  22   3  p  3/2      -1.658276     6    18    core     -

          V      7  23   1  s  1/2    -392.055574     2     2    core     -
          V      7  23   2  s  1/2     -43.011773     2     4    core     -
          V      7  23   2  p  1/2     -36.136016
          V      7  23   2  p  3/2     -35.615729     6    10    core     -
          V      7  23   3  s  1/2      -3.954587     2    12    core     -
          V      7  23   3  p  1/2      -2.097251
          V      7  23   3  p  3/2      -2.035685     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219411     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064010     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752269
          Cr     8  24   2  p  3/2     -40.118673     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502578     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471666
          Cr     8  24   3  p  3/2      -2.394881     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38718720      -345271.257    -0.997
   1   1s1/2  1/2  -1   2    -109.38713030       345271.366     0.997
                                                      0.109    -0.000

   1   2s1/2 -1/2  -1  12      -6.75129127       -23336.711    -1.000
   1   2s1/2  1/2  -1   3      -6.75122290        23336.710     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96201956        -3543.773    -1.000
   1   2p3/2 -1/2  -2   4      -3.96199162        -1183.827    -0.331
   1   2p1/2 -1/2   1   5      -3.99428511        -6002.461     0.331
   1   2p3/2  1/2  -2   3      -3.96196373         1178.711     0.335
   1   2p1/2  1/2   1   3      -3.99431299         6007.565    -0.335
   1   2p3/2  3/2  -2   3      -3.96193589         3543.785     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61900704     -1761355.231    -0.992
   2   1s1/2  1/2  -1   2    -355.61898823      1761355.281     0.992
                                                      0.051    -0.000

   2   2s1/2 -1/2  -1   8     -38.13000453      -154128.206    -0.999
   2   2s1/2  1/2  -1   3     -38.12962381       154130.196     0.999
                                                      1.989    -0.000

   2   2p3/2 -3/2  -2  10     -31.26278853       -25846.151    -0.998
   2   2p3/2 -1/2  -2   3     -31.26268613        -8620.685    -0.332
   2   2p1/2 -1/2   1   5     -31.68558295       -45062.773     0.331
   2   2p3/2  1/2  -2   3     -31.26258377         8610.206     0.333
   2   2p1/2  1/2   1   3     -31.68568344        45072.912    -0.333
   2   2p3/2  3/2  -2   3     -31.26248147        25846.489     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36843517       -21219.814    -1.000
   2   3s1/2  1/2  -1   3      -3.36731490        21219.607     1.000
                                                     -0.208     0.000

   2   3p3/2 -3/2  -2  14      -1.63655288        -2966.044    -1.000
   2   3p3/2 -1/2  -2   4      -1.63617570        -1008.619    -0.312
   2   3p1/2 -1/2   1   5      -1.68390473        -5166.563     0.312
   2   3p3/2  1/2  -2   3      -1.63580439          970.027     0.354
   2   3p1/2  1/2   1   3      -1.68427641         5205.192    -0.353
   2   3p3/2  3/2  -2   3      -1.63543868         2965.997     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.818
                                      (S)             1.832
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000989

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02866663     -2023732.959    -0.991
   3   1s1/2  1/2  -1   2    -392.02864130      2023733.162     0.991
                                                      0.203    -0.000

   3   2s1/2 -1/2  -1   7     -42.98486841      -180153.893    -0.998
   3   2s1/2  1/2  -1   3     -42.98360515       180160.744     0.998
                                                      6.851    -0.000

   3   2p3/2 -3/2  -2   9     -35.58877130       -30275.392    -0.998
   3   2p3/2 -1/2  -2   3     -35.58843717       -10108.310    -0.331
   3   2p1/2 -1/2   1   5     -36.10839754       -52997.527     0.330
   3   2p3/2  1/2  -2   3     -35.58810346        10075.762     0.334
   3   2p1/2  1/2   1   3     -36.10872448        53028.902    -0.333
   3   2p3/2  3/2  -2   3     -35.58777016        30276.551     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93328619       -25387.245    -1.000
   3   3s1/2  1/2  -1   3      -3.92999163        25385.230     1.000
                                                     -2.016     0.000

   3   3p3/2 -3/2  -2  14      -2.01573907        -3599.051    -1.000
   3   3p3/2 -1/2  -2   4      -2.01462279        -1256.986    -0.285
   3   3p1/2 -1/2   1   5      -2.07504175        -6263.819     0.285
   3   3p3/2  1/2  -2   4      -2.01354639         1150.390     0.379
   3   3p1/2  1/2   1   4      -2.07612107         6370.861    -0.379
   3   3p3/2  3/2  -2   3      -2.01250589         3598.591     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.011
                                      (S)             5.038
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001062

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20282054     -2312159.219    -0.990
   4   1s1/2  1/2  -1   2    -430.20280006      2312158.792     0.990
                                                     -0.427     0.000

   4   2s1/2 -1/2  -1   7     -48.04699537      -209116.795    -0.998
   4   2s1/2  1/2  -1   3     -48.05005018       209099.490     0.998
                                                    -17.306     0.000

   4   2p3/2 -3/2  -2   9     -40.10191531       -35187.781    -0.998
   4   2p3/2 -1/2  -2   4     -40.10270641       -11692.057    -0.336
   4   2p1/2 -1/2   1   5     -40.73708282       -61917.961     0.335
   4   2p3/2  1/2  -2   3     -40.10349945        11765.897     0.329
   4   2p1/2  1/2   1   3     -40.73630778        61847.087    -0.328
   4   2p3/2  3/2  -2   3     -40.10429443        35184.860     0.998
                                                      0.044     0.000

   4   3s1/2 -1/2  -1  11      -4.48510739       -29934.286    -1.000
   4   3s1/2  1/2  -1   3      -4.49221982        29942.546     1.000
                                                      8.260    -0.000

   4   3p3/2 -3/2  -2  13      -2.37826239        -4283.163    -1.000
   4   3p3/2 -1/2  -2   4      -2.38042286        -1333.639    -0.409
   4   3p1/2 -1/2   1   5      -2.45969145        -7657.119     0.409
   4   3p3/2  1/2  -2   4      -2.38270873         1550.706     0.250
   4   3p1/2  1/2   1   4      -2.45739370         7438.177    -0.250
   4   3p3/2  3/2  -2   3      -2.38514469         4285.037     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -9.429
                                      (S)            -9.472
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000729

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41304545      -345275.308    -0.997
   5   1s1/2  1/2  -1   2    -109.41300025       345275.394     0.997
                                                      0.085    -0.000

   5   2s1/2 -1/2  -1  12      -6.77029593       -23351.086    -1.000
   5   2s1/2  1/2  -1   3      -6.77023969        23351.100     1.000
                                                      0.014    -0.000

   5   2p3/2 -3/2  -2  18      -3.98122160        -3547.213    -1.000
   5   2p3/2 -1/2  -2   4      -3.98119863        -1184.516    -0.331
   5   2p1/2 -1/2   1   5      -4.01353081        -6008.690     0.331
   5   2p3/2  1/2  -2   3      -3.98117570         1180.310     0.335
   5   2p1/2  1/2   1   3      -4.01355372         6012.884    -0.335
   5   2p3/2  3/2  -2   3      -3.98115279         3547.227     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    -355.64799349     -1761353.384    -0.992
   6   1s1/2  1/2  -1   2    -355.64797843      1761353.453     0.992
                                                      0.069    -0.000

   6   2s1/2 -1/2  -1   8     -38.16127423      -154126.954    -0.999
   6   2s1/2  1/2  -1   3     -38.16084008       154129.260     0.999
                                                      2.306    -0.000

   6   2p3/2 -3/2  -2  10     -31.29381728       -25845.539    -0.998
   6   2p3/2 -1/2  -2   3     -31.29370105        -8621.198    -0.332
   6   2p1/2 -1/2   1   5     -31.71657249       -45061.044     0.331
   6   2p3/2  1/2  -2   3     -31.29358489         8609.306     0.333
   6   2p1/2  1/2   1   3     -31.71668649        45072.541    -0.333
   6   2p3/2  3/2  -2   3     -31.29346878        25845.930     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  11      -3.39280125       -21258.323    -1.000
   6   3s1/2  1/2  -1   3      -3.39151674        21258.102     1.000
                                                     -0.221     0.000

   6   3p3/2 -3/2  -2  15      -1.65891493        -2974.946    -1.000
   6   3p3/2 -1/2  -2   4      -1.65848106        -1014.621    -0.309
   6   3p1/2 -1/2   1   5      -1.70634032        -5178.698     0.309
   6   3p3/2  1/2  -2   4      -1.65805493          970.363     0.356
   6   3p1/2  1/2   1   4      -1.70676684         5222.995    -0.356
   6   3p3/2  3/2  -2   3      -1.65763612         2974.896     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.139
                                      (S)             2.154
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000980

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05558383     -2023733.318    -0.991
   7   1s1/2  1/2  -1   2    -392.05556480      2023733.520     0.991
                                                      0.202    -0.000

   7   2s1/2 -1/2  -1   7     -43.01240624      -180154.098    -0.998
   7   2s1/2  1/2  -1   3     -43.01113989       180161.004     0.998
                                                      6.906    -0.000

   7   2p3/2 -3/2  -2   9     -35.61622978       -30275.268    -0.998
   7   2p3/2 -1/2  -2   3     -35.61589551       -10108.277    -0.331
   7   2p1/2 -1/2   1   5     -36.13585298       -52997.299     0.330
   7   2p3/2  1/2  -2   3     -35.61556166        10075.716     0.334
   7   2p1/2  1/2   1   3     -36.13618000        53028.677    -0.333
   7   2p3/2  3/2  -2   3     -35.61522822        30276.435     0.998
                                                     -0.015    -0.000

   7   3s1/2 -1/2  -1  10      -3.95623205       -25416.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95294237        25414.169     1.000
                                                     -2.125     0.000

   7   3p3/2 -3/2  -2  14      -2.03729741        -3606.128    -1.000
   7   3p3/2 -1/2  -2   4      -2.03618399        -1259.158    -0.285
   7   3p1/2 -1/2   1   5      -2.09675000        -6276.003     0.285
   7   3p3/2  1/2  -2   4      -2.03511018         1152.866     0.379
   7   3p1/2  1/2   1   4      -2.09782686         6382.769    -0.378
   7   3p3/2  3/2  -2   3      -2.03407202         3605.644     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.958
                                      (S)             4.983
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000867

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21939739     -2312162.941    -0.990
   8   1s1/2  1/2  -1   2    -430.21942421      2312161.461     0.990
                                                     -1.480     0.000

   8   2s1/2 -1/2  -1   7     -48.05941388      -209135.290    -0.998
   8   2s1/2  1/2  -1   3     -48.06860715       209083.958     0.998
                                                    -51.333     0.000

   8   2p3/2 -3/2  -2   9     -40.11507572       -35191.036    -0.998
   8   2p3/2 -1/2  -2   4     -40.11745632       -11619.099    -0.343
   8   2p1/2 -1/2   1   5     -40.75345976       -61988.803     0.341
   8   2p3/2  1/2  -2   3     -40.11985445        11842.430     0.323
   8   2p1/2  1/2   1   3     -40.75111493        61774.271    -0.322
   8   2p3/2  3/2  -2   3     -40.12227050        35182.367     0.998
                                                      0.131     0.000

   8   3s1/2 -1/2  -1  11      -4.49181441       -29940.955    -1.000
   8   3s1/2  1/2  -1   3      -4.51334251        29963.650     1.000
                                                     22.695    -0.000

   8   3p3/2 -3/2  -2  13      -2.38442764        -4285.295    -1.000
   8   3p3/2 -1/2  -2   4      -2.39024826        -1217.667    -0.541
   8   3p1/2 -1/2   1   5      -2.47631592        -7782.324     0.540
   8   3p3/2  1/2  -2   4      -2.39699569         1892.368     0.064
   8   3p1/2  1/2   1   4      -2.46953585         7102.494    -0.064
   8   3p3/2  3/2  -2   3      -2.40533572         4290.425     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -29.986
                                      (S)           -30.117
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001912


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330479806
                  INT       -0.0330479806     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003620260
                  INT       -0.0003620260     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000060012
                  INT        0.0000060012     RAT   1.0000000000
 IT   2  charge   DNS       -0.0192066544
                  INT       -0.0192066544     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010511263
                  INT       -0.0010511263     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001724289
                  INT       -0.0001724289     RAT   1.0000000000
 IT   3  charge   DNS        0.0054440846
                  INT        0.0054440846     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035479873
                  INT       -0.0035479873     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000129808
                  INT        0.0000129808     RAT   1.0000000000
 IT   4  charge   DNS        0.0164680339
                  INT        0.0164680339     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036066239
                  INT       -0.0036066239     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000723794
                  INT        0.0000723794     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332836557
                  INT       -0.0332836557     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003448821
                  INT       -0.0003448821     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000092648
                  INT       -0.0000092648     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523600001
                  INT       -0.0523600001     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017680368
                  INT       -0.0017680368     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000239941
                  INT       -0.0000239941     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486005673
                  INT       -0.0486005673     RAT   1.0000000000
 IT   7  spin     DNS       -0.0025152305
                  INT       -0.0025152305     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000264124
                  INT       -0.0000264124     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344911454
                  INT       -0.0344911454     RAT   1.0000000000
 IT   8  spin     DNS        0.0046638156
                  INT        0.0046638156     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0005209130
                  INT       -0.0005209130     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999963960
 <SCF>:     TOTDOSEF    29.0120563038  TOTDOSEFX   29.0120563038

 <CHRDNS>:  TOTNOS       8.9999963960  DQ          -0.0000036040
 <CHRDNS>:  TOTDOS      29.0120563038  TOTDOSX     29.0120563038


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000360 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.69988627


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1146   1.0524    0.0019  -0.0008  -0.00000  0.00000    -2.10 s      0.11
  p    1.4811   1.5336    0.0043  -0.0034   0.00076 -0.00000     0.02 ns     0.00
  d    1.4108   0.3189    0.0253   0.0006  -0.00239 -0.00004    -0.01 cor    0.11
  f    0.3647   0.0596    0.0035   0.0004  -0.00057  0.00001   -0.01
 sum   3.3711   2.9644    0.0350  -0.0032  -0.00221 -0.00003    -2.09 v+c   -1.98
 E_band         1.28638351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1491   0.5636    0.0007  -0.0010  -0.00000  0.00000    -5.18 s      1.83
  p    2.5384   0.6582   -0.0717  -0.0016   0.00065 -0.00005    -0.05 ns    -0.01
  d   17.5453   2.6068   -0.6505  -0.0187   0.04055 -0.00054    -0.06 cor    1.82
  f    0.3690   0.0666    0.0034   0.0003  -0.00045  0.00001   -0.01
 sum  20.6017   3.8952   -0.7182  -0.0210   0.04076 -0.00057    -5.29 v+c   -3.47
 E_band         2.22553975 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1442   0.6069    0.0009  -0.0014  -0.00000  0.00000    -7.27 s      5.04
  p    2.3483   0.7245   -0.0559  -0.0026   0.00079 -0.00004    -0.01 ns    -0.03
  d   17.1358   3.5932   -0.2766  -0.0522   0.02769  0.00052     0.32 cor    5.01
  f    0.3564   0.0633    0.0033   0.0003  -0.00046  0.00001   -0.00
 sum  19.9848   4.9879   -0.3282  -0.0559   0.02802  0.00049    -6.96 v+c   -1.95
 E_band         2.87458482 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1436   0.6406    0.0007   0.0001  -0.00000 -0.00000     1.47 s     -9.47
  p    2.2787   0.7666   -0.0547  -0.0004   0.00091 -0.00005    -0.05 ns     0.04
  d   15.1800   4.5980   -0.4267   0.0466   0.04496 -0.00051    -0.38 cor   -9.43
  f    0.3440   0.0604    0.0035   0.0004  -0.00043  0.00001   -0.01
 sum  17.9463   6.0656   -0.4771   0.0467   0.04544 -0.00055     1.03 v+c   -8.40
 E_band         3.50530162 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2413   1.0391    0.0076  -0.0004  -0.00000  0.00000    -1.06 s      0.10
  p    1.4102   1.5386    0.0063  -0.0027   0.00008  0.00001     0.01 ns     0.00
  d    1.8667   0.3739   -0.0371  -0.0005  -0.00165 -0.00008     0.00 cor    0.10
  f    0.3213   0.0630   -0.0058  -0.0001  -0.00054 -0.00000    0.00
 sum   3.8395   3.0146   -0.0290  -0.0037  -0.00210 -0.00007    -1.04 v+c   -0.94
 E_band         1.26218828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2077   0.5509    0.0043  -0.0008  -0.00000  0.00000    -3.83 s      2.15
  p    1.9032   0.7294   -0.0320  -0.0019   0.00011 -0.00000     0.01 ns    -0.02
  d   11.3592   2.5898    0.0286  -0.0173  -0.00014 -0.00009     0.03 cor    2.14
  f    0.3510   0.0690   -0.0059  -0.0001  -0.00057 -0.00001    0.00
 sum  13.8211   3.9391   -0.0050  -0.0201  -0.00060 -0.00010    -3.79 v+c   -1.65
 E_band         2.15842793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2109   0.5914    0.0047  -0.0011  -0.00000  0.00000    -5.49 s      4.98
  p    1.8164   0.7871   -0.0250  -0.0026   0.00008  0.00000     0.03 ns    -0.03
  d   16.3572   3.5850    0.1748  -0.0424  -0.00650  0.00034     0.24 cor    4.96
  f    0.3369   0.0659   -0.0059  -0.0001  -0.00055 -0.00001    0.00
 sum  18.7213   5.0295    0.1485  -0.0462  -0.00697  0.00034    -5.23 v+c   -0.27
 E_band         2.80025650 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2171   0.6199    0.0046   0.0025  -0.00000 -0.00000    14.73 s    -30.12
  p    1.8049   0.8183   -0.0294   0.0028   0.00020 -0.00004    -0.07 ns     0.13
  d   21.3371   4.6080    0.7835   0.2776   0.09886 -0.00427    -2.81 cor  -29.99
  f    0.3235   0.0630   -0.0051   0.0000  -0.00052 -0.00000   -0.00
 sum  23.6827   6.1093    0.7536   0.2828   0.09853 -0.00431    11.84 v+c  -18.14
 E_band         3.45089494 [Ry]
 -------------------------------------------------------------------------------
 TOT  29.0121   9.0000             0.0405           -0.00104
 E_band         4.88173649 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964386356144125     
 <SCF>:   QEL    21.895193254104456     
 <SCF>:   QEL    22.987867004848418     
 <SCF>:   QEL    24.065608821665897     
 <SCF>:   QEL    13.014591321512194     
 <SCF>:   QEL    21.939052971524820     
 <SCF>:   QEL    23.029485024207681     
 <SCF>:   QEL    24.109253760882883     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96439  -0.03561   0.00000    1  -0.00823   0.00577
       2   721  22  21.89519  -0.10481   0.00000    1  -0.00823   0.00577
       3   721  23  22.98787  -0.01213  -0.00000    1  -0.00823   0.00577
       4   721  24  24.06561   0.06561   0.00000    1  -0.00823   0.00577
       5   721  13  13.01459   0.01459  -0.00000    2   0.00823  -0.00577
       6   721  22  21.93905  -0.06095   0.00000    2   0.00823  -0.00577
       7   721  23  23.02949   0.02949  -0.00000    2   0.00823  -0.00577
       8   721  24  24.10925   0.10925  -0.00000    2   0.00823  -0.00577

     total energy       -3090.30325062

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750952
 *******************************************************************************

     rms-error for type  1:  V =  6.4910D-04     B =  7.5094D-04
     rms-error for type  2:  V =  1.5665D-03     B =  1.7760D-04
     rms-error for type  3:  V =  2.4341D-03     B =  1.8502D-04
     rms-error for type  4:  V =  1.2150D-03     B =  6.7239D-03
     rms-error for type  5:  V =  6.6200D-04     B =  5.0016D-04
     rms-error for type  6:  V =  4.6697D-04     B =  1.2203D-03
     rms-error for type  7:  V =  6.8130D-04     B =  1.7477D-03
     rms-error for type  8:  V =  1.7534D-03     B =  3.3703D-03
     iter.  28     average:  V =  2.4341D-03     B =  6.7239D-03

     execution time for last iteration        13.350 sec


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


 *******************************************************************************
  28 ERR 0.243E-02 0.672E-02 EF  0.69989  0.00000 D  29.012 M   0.0405  -0.0010
     ETOT      -3090.30325062    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387294     2     2    core     -
          Al     1  13   2  s  1/2      -6.751231     2     4    core     -
          Al     1  13   2  p  1/2      -3.994278
          Al     1  13   2  p  3/2      -3.961957     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619589     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130046     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685908
          Ti     2  22   2  p  3/2     -31.262907     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367869     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684079
          Ti     2  22   3  p  3/2      -1.635990     6    18    core     -

          V      3  23   1  s  1/2    -392.029453     2     2    core     -
          V      3  23   2  s  1/2     -42.984625     2     4    core     -
          V      3  23   2  p  1/2     -36.109001
          V      3  23   2  p  3/2     -35.588707     6    10    core     -
          V      3  23   3  s  1/2      -3.931659     2    12    core     -
          V      3  23   3  p  1/2      -2.075559
          V      3  23   3  p  3/2      -2.014136     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204107     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049156     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737415
          Cr     4  24   2  p  3/2     -40.103820     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488699     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458435
          Cr     4  24   3  p  3/2      -2.381731     6    18    core     -

          Al     5  13   1  s  1/2    -109.413156     2     2    core     -
          Al     5  13   2  s  1/2      -6.770283     2     4    core     -
          Al     5  13   2  p  1/2      -4.013559
          Al     5  13   2  p  3/2      -3.981204     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648402     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161196     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716800
          Ti     6  22   2  p  3/2     -31.293812     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392160     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706549
          Ti     6  22   3  p  3/2      -1.658278     6    18    core     -

          V      7  23   1  s  1/2    -392.056126     2     2    core     -
          V      7  23   2  s  1/2     -43.012012     2     4    core     -
          V      7  23   2  p  1/2     -36.136293
          V      7  23   2  p  3/2     -35.616004     6    10    core     -
          V      7  23   3  s  1/2      -3.954606     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220524     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064536     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752873
          Cr     8  24   2  p  3/2     -40.119270     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502632     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471718
          Cr     8  24   3  p  3/2      -2.394932     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38731637      -345271.485    -0.997
   1   1s1/2  1/2  -1   2    -109.38727200       345271.570     0.997
                                                      0.085    -0.000

   1   2s1/2 -1/2  -1  12      -6.75125759       -23336.757    -1.000
   1   2s1/2  1/2  -1   3      -6.75120454        23336.756     1.000
                                                     -0.001    -0.000

   1   2p3/2 -3/2  -2  18      -3.96198936        -3543.793    -1.000
   1   2p3/2 -1/2  -2   4      -3.96196765        -1183.260    -0.331
   1   2p1/2 -1/2   1   5      -3.99426752        -6003.064     0.331
   1   2p3/2  1/2  -2   3      -3.96194597         1179.283     0.335
   1   2p1/2  1/2   1   3      -3.99428918         6007.031    -0.335
   1   2p3/2  3/2  -2   3      -3.96192432         3543.802     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61959751     -1761355.710    -0.992
   2   1s1/2  1/2  -1   2    -355.61958053      1761355.771     0.992
                                                      0.061    -0.000

   2   2s1/2 -1/2  -1   8     -38.13023774      -154128.902    -0.999
   2   2s1/2  1/2  -1   3     -38.12985455       154130.917     0.999
                                                      2.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.26306127       -25846.309    -0.998
   2   2p3/2 -1/2  -2   3     -31.26295831        -8620.767    -0.332
   2   2p1/2 -1/2   1   5     -31.68585752       -45063.024     0.331
   2   2p3/2  1/2  -2   3     -31.26285540         8610.231     0.333
   2   2p1/2  1/2   1   3     -31.68595853        45073.215    -0.333
   2   2p3/2  3/2  -2   3     -31.26275254        25846.650     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36843467       -21219.969    -1.000
   2   3s1/2  1/2  -1   3      -3.36730391        21219.758     1.000
                                                     -0.211     0.000

   2   3p3/2 -3/2  -2  14      -1.63655174        -2966.072    -1.000
   2   3p3/2 -1/2  -2   4      -1.63617105        -1008.817    -0.312
   2   3p1/2 -1/2   1   5      -1.68389737        -5166.422     0.312
   2   3p3/2  1/2  -2   3      -1.63579634          969.871     0.354
   2   3p1/2  1/2   1   3      -1.68427245         5205.406    -0.354
   2   3p3/2  3/2  -2   3      -1.63542733         2966.023     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.850
                                      (S)             1.865
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000998

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02946421     -2023733.518    -0.991
   3   1s1/2  1/2  -1   2    -392.02944242      2023733.727     0.991
                                                      0.210    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527740      -180154.684    -0.998
   3   2s1/2  1/2  -1   3     -42.98397232       180161.790     0.998
                                                      7.106    -0.000

   3   2p3/2 -3/2  -2   9     -35.58922364       -30275.572    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887889       -10108.896    -0.331
   3   2p1/2 -1/2   1   5     -36.10883268       -52997.378     0.330
   3   2p3/2  1/2  -2   3     -35.58853459        10075.316     0.334
   3   2p1/2  1/2   1   3     -36.10916996        53029.742    -0.334
   3   2p3/2  3/2  -2   3     -35.58819072        30276.773     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336135       -25387.747    -1.000
   3   3s1/2  1/2  -1   3      -3.92995738        25385.628     1.000
                                                     -2.119     0.000

   3   3p3/2 -3/2  -2  14      -2.01580569        -3599.151    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465162        -1259.031    -0.284
   3   3p1/2 -1/2   1   5      -2.07504204        -6261.945     0.283
   3   3p3/2  1/2  -2   4      -2.01354016         1148.945     0.380
   3   3p1/2  1/2   1   4      -2.07615659         6372.504    -0.380
   3   3p3/2  3/2  -2   3      -2.01246690         3598.666     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.169
                                      (S)             5.197
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001085

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20411770     -2312159.997    -0.990
   4   1s1/2  1/2  -1   2    -430.20409632      2312159.805     0.990
                                                     -0.192     0.000

   4   2s1/2 -1/2  -1   7     -48.04837588      -209114.191    -0.998
   4   2s1/2  1/2  -1   3     -48.04993560       209105.269     0.998
                                                     -8.922     0.000

   4   2p3/2 -3/2  -2   9     -40.10321445       -35187.417    -0.998
   4   2p3/2 -1/2  -2   3     -40.10361741       -11710.159    -0.334
   4   2p1/2 -1/2   1   5     -40.73761260       -61901.291     0.333
   4   2p3/2  1/2  -2   3     -40.10402087        11747.723     0.331
   4   2p1/2  1/2   1   3     -40.73721843        61865.256    -0.330
   4   2p3/2  3/2  -2   3     -40.10442484        35185.911     0.998
                                                      0.023     0.000

   4   3s1/2 -1/2  -1  11      -4.48689652       -29936.861    -1.000
   4   3s1/2  1/2  -1   3      -4.49050124        29941.396     1.000
                                                      4.534    -0.000

   4   3p3/2 -3/2  -2  14      -2.37999299        -4283.723    -1.000
   4   3p3/2 -1/2  -2   4      -2.38111723        -1377.002    -0.373
   4   3p1/2 -1/2   1   5      -2.45905258        -7613.628     0.372
   4   3p3/2  1/2  -2   4      -2.38227505         1486.396     0.292
   4   3p1/2  1/2   1   4      -2.45788823         7503.199    -0.292
   4   3p3/2  3/2  -2   3      -2.38346967         4284.756     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -4.559
                                      (S)            -4.579
  *********************************************************


          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    -109.41317126      -345275.506    -0.997
   5   1s1/2  1/2  -1   2    -109.41314136       345275.573     0.997
                                                      0.067    -0.000

   5   2s1/2 -1/2  -1  12      -6.77030234       -23351.090    -1.000
   5   2s1/2  1/2  -1   3      -6.77026372        23351.108     1.000
                                                      0.018    -0.000

   5   2p3/2 -3/2  -2  18      -3.98122808        -3547.224    -1.000
   5   2p3/2 -1/2  -2   4      -3.98121216        -1183.871    -0.332
   5   2p1/2 -1/2   1   5      -4.01355145        -6009.353     0.332
   5   2p3/2  1/2  -2   3      -3.98119626         1180.955     0.335
   5   2p1/2  1/2   1   3      -4.01356733         6012.259    -0.334
   5   2p3/2  3/2  -2   3      -3.98118037         3547.235     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:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64840864     -1761353.782    -0.992
   6   1s1/2  1/2  -1   2    -355.64839564      1761353.850     0.992
                                                      0.068    -0.000

   6   2s1/2 -1/2  -1   8     -38.16137541      -154127.673    -0.999
   6   2s1/2  1/2  -1   3     -38.16101653       154129.581     0.999
                                                      1.908    -0.000

   6   2p3/2 -3/2  -2  10     -31.29395592       -25845.692    -0.998
   6   2p3/2 -1/2  -2   3     -31.29385971        -8620.212    -0.332
   6   2p1/2 -1/2   1   5     -31.71675310       -45062.242     0.331
   6   2p3/2  1/2  -2   3     -31.29376354         8610.367     0.333
   6   2p1/2  1/2   1   3     -31.71684748        45071.761    -0.333
   6   2p3/2  3/2  -2   3     -31.29366741        25846.015     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  11      -3.39269316       -21258.295    -1.000
   6   3s1/2  1/2  -1   3      -3.39162675        21258.127     1.000
                                                     -0.168     0.000

   6   3p3/2 -3/2  -2  15      -1.65881012        -2974.938    -1.000
   6   3p3/2 -1/2  -2   4      -1.65845044        -1010.627    -0.313
   6   3p1/2 -1/2   1   5      -1.70637691        -5182.700     0.313
   6   3p3/2  1/2  -2   3      -1.65809608          973.832     0.353
   6   3p1/2  1/2   1   3      -1.70673154         5219.520    -0.352
   6   3p3/2  3/2  -2   3      -1.65774681         2974.904     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.795
                                      (S)             1.808
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000847

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05613269     -2023733.780    -0.991
   7   1s1/2  1/2  -1   2    -392.05611838      2023733.962     0.991
                                                      0.182    -0.000

   7   2s1/2 -1/2  -1   7     -43.01257861      -180155.110    -0.998
   7   2s1/2  1/2  -1   3     -43.01144565       180161.313     0.998
                                                      6.203    -0.000

   7   2p3/2 -3/2  -2   9     -35.61645118       -30275.474    -0.998
   7   2p3/2 -1/2  -2   3     -35.61615245       -10106.587    -0.331
   7   2p1/2 -1/2   1   5     -36.13614768       -52999.232     0.330
   7   2p3/2  1/2  -2   3     -35.61585405        10077.485     0.334
   7   2p1/2  1/2   1   3     -36.13643993        53027.272    -0.333
   7   2p3/2  3/2  -2   3     -35.61555599        30276.522     0.998
                                                     -0.014    -0.000

   7   3s1/2 -1/2  -1  10      -3.95607848       -25416.358    -1.000
   7   3s1/2  1/2  -1   3      -3.95313356        25414.425     1.000
                                                     -1.933     0.000

   7   3p3/2 -3/2  -2  14      -2.03714585        -3606.137    -1.000
   7   3p3/2 -1/2  -2   4      -2.03615297        -1252.774    -0.291
   7   3p1/2 -1/2   1   5      -2.09681725        -6282.477     0.290
   7   3p3/2  1/2  -2   4      -2.03519166         1157.662     0.374
   7   3p1/2  1/2   1   4      -2.09778132         6378.018    -0.374
   7   3p3/2  3/2  -2   3      -2.03425908         3605.699     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.429
                                      (S)             4.452
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000781

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22050947     -2312163.691    -0.990
   8   1s1/2  1/2  -1   2    -430.22053765      2312162.328     0.990
                                                     -1.363     0.000

   8   2s1/2 -1/2  -1   7     -48.06030778      -209134.591    -0.998
   8   2s1/2  1/2  -1   3     -48.06876527       209087.388     0.998
                                                    -47.203     0.000

   8   2p3/2 -3/2  -2   9     -40.11596043       -35190.985    -0.998
   8   2p3/2 -1/2  -2   4     -40.11815216       -11627.833    -0.342
   8   2p1/2 -1/2   1   5     -40.75396675       -61981.042     0.341
   8   2p3/2  1/2  -2   3     -40.12035875        11833.323     0.323
   8   2p1/2  1/2   1   3     -40.75180917        61783.644    -0.322
   8   2p3/2  3/2  -2   3     -40.12258049        35183.015     0.998
                                                      0.121     0.000

   8   3s1/2 -1/2  -1  11      -4.49273081       -29942.307    -1.000
   8   3s1/2  1/2  -1   3      -4.51253408        29963.196     1.000
                                                     20.888    -0.000

   8   3p3/2 -3/2  -2  13      -2.38531639        -4285.588    -1.000
   8   3p3/2 -1/2  -2   4      -2.39074680        -1227.141    -0.527
   8   3p1/2 -1/2   1   5      -2.47591952        -7772.832     0.526
   8   3p3/2  1/2  -2   4      -2.39698378         1845.579     0.087
   8   3p1/2  1/2   1   4      -2.46965250         7149.672    -0.087
   8   3p3/2  3/2  -2   3      -2.40454871         4290.310     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -27.558
                                      (S)           -27.678
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001767


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330484534
                  INT       -0.0330484534     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002925688
                  INT       -0.0002925688     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000052828
                  INT        0.0000052828     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191447491
                  INT       -0.0191447491     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011448623
                  INT       -0.0011448623     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001406287
                  INT       -0.0001406287     RAT   1.0000000000
 IT   3  charge   DNS        0.0055063058
                  INT        0.0055063058     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035567272
                  INT       -0.0035567272     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000305847
                  INT        0.0000305847     RAT   1.0000000000
 IT   4  charge   DNS        0.0165226561
                  INT        0.0165226561     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034719558
                  INT       -0.0034719558     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000502428
                  INT        0.0000502428     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332778112
                  INT       -0.0332778112     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003081040
                  INT       -0.0003081040     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000067968
                  INT       -0.0000067968     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523538772
                  INT       -0.0523538772     RAT   1.0000000000
 IT   6  spin     DNS       -0.0014900445
                  INT       -0.0014900445     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000139192
                  INT       -0.0000139192     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486098806
                  INT       -0.0486098806     RAT   1.0000000000
 IT   7  spin     DNS       -0.0019057008
                  INT       -0.0019057008     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000287063
                  INT       -0.0000287063     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345223420
                  INT       -0.0345223420     RAT   1.0000000000
 IT   8  spin     DNS        0.0049813785
                  INT        0.0049813785     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004895344
                  INT       -0.0004895344     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000642189
 <SCF>:     TOTDOSEF    28.9941460598  TOTDOSEFX   28.9941460598

 <CHRDNS>:  TOTNOS       9.0000642189  DQ           0.0000642189
 <CHRDNS>:  TOTDOS      28.9941460598  TOTDOSX     28.9941460598


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006422 els.
 E_F CORRECTION     -0.00000221
 NEW FERMI ENERGY    0.69988405


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1145   1.0524    0.0020  -0.0007  -0.00000  0.00000    -1.76 s      0.08
  p    1.4801   1.5336    0.0105  -0.0027   0.00068 -0.00001     0.01 ns     0.00
  d    1.4100   0.3189    0.0272   0.0006  -0.00207 -0.00003    -0.01 cor    0.08
  f    0.3645   0.0596    0.0045   0.0004  -0.00050  0.00001   -0.01
 sum   3.3691   2.9644    0.0442  -0.0023  -0.00189 -0.00003    -1.76 v+c   -1.68
 E_band         1.28638446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5637    0.0011  -0.0009  -0.00000  0.00000    -4.49 s      1.86
  p    2.5373   0.6583   -0.0513  -0.0016   0.00052 -0.00004    -0.04 ns    -0.01
  d   17.5522   2.6068   -0.6370  -0.0181   0.03886 -0.00043    -0.03 cor    1.85
  f    0.3688   0.0666    0.0043   0.0004  -0.00039  0.00001   -0.01
 sum  20.6072   3.8953   -0.6829  -0.0202   0.03899 -0.00046    -4.57 v+c   -2.72
 E_band         2.22561456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1441   0.6068    0.0013  -0.0013  -0.00000  0.00000    -6.66 s      5.20
  p    2.3472   0.7245   -0.0372  -0.0025   0.00064 -0.00003    -0.01 ns    -0.03
  d   17.1340   3.5932   -0.2420  -0.0521   0.02195  0.00060     0.35 cor    5.17
  f    0.3563   0.0633    0.0042   0.0004  -0.00040  0.00001   -0.01
 sum  19.9817   4.9878   -0.2737  -0.0555   0.02219  0.00058    -6.33 v+c   -1.16
 E_band         2.87458076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1435   0.6406    0.0012  -0.0003  -0.00000  0.00000    -0.74 s     -4.58
  p    2.2774   0.7666   -0.0353  -0.0010   0.00073 -0.00004    -0.04 ns     0.02
  d   15.1546   4.5978   -0.2230   0.0123   0.02864 -0.00018    -0.11 cor   -4.56
  f    0.3438   0.0604    0.0044   0.0004  -0.00038  0.00001   -0.01
 sum  17.9193   6.0655   -0.2528   0.0115   0.02899 -0.00021    -0.89 v+c   -5.45
 E_band         3.50533079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2411   1.0391    0.0074  -0.0002  -0.00000  0.00000    -0.35 s      0.08
  p    1.4095   1.5386    0.0116  -0.0020  -0.00002  0.00001     0.01 ns     0.00
  d    1.8667   0.3739   -0.0286  -0.0009  -0.00086 -0.00006     0.01 cor    0.08
  f    0.3211   0.0630   -0.0041  -0.0002  -0.00036 -0.00000    0.00
 sum   3.8384   3.0146   -0.0136  -0.0032  -0.00124 -0.00005    -0.33 v+c   -0.25
 E_band         1.26219585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0049  -0.0006  -0.00000  0.00000    -2.96 s      1.81
  p    1.9024   0.7294   -0.0171  -0.0019  -0.00003  0.00000     0.02 ns    -0.01
  d   11.3537   2.5897    0.0917  -0.0136  -0.00278 -0.00003     0.03 cor    1.80
  f    0.3508   0.0690   -0.0040  -0.0002  -0.00039 -0.00001    0.00
 sum  13.8144   3.9390    0.0754  -0.0163  -0.00320 -0.00004    -2.91 v+c   -1.11
 E_band         2.15841248 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0051  -0.0009  -0.00000  0.00000    -4.44 s      4.45
  p    1.8155   0.7871   -0.0115  -0.0024  -0.00005  0.00001     0.03 ns    -0.02
  d   16.3519   3.5850    0.2345  -0.0346  -0.00874  0.00030     0.20 cor    4.43
  f    0.3367   0.0659   -0.0041  -0.0002  -0.00038 -0.00001    0.00
 sum  18.7150   5.0295    0.2241  -0.0381  -0.00917  0.00030    -4.21 v+c    0.21
 E_band         2.80024969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0051   0.0024  -0.00000 -0.00000    14.11 s    -27.68
  p    1.8040   0.8184   -0.0157   0.0025   0.00005 -0.00003    -0.07 ns     0.12
  d   21.3180   4.6082    0.7610   0.2606   0.09155 -0.00394    -2.62 cor  -27.56
  f    0.3234   0.0630   -0.0034  -0.0001  -0.00036 -0.00000    0.00
 sum  23.6622   6.1095    0.7469   0.2654   0.09124 -0.00397    11.43 v+c  -16.13
 E_band         3.45115175 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9941   9.0000             0.0316           -0.00082
 E_band         4.88179986 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964395603325704     
 <SCF>:   QEL    21.895296308902154     
 <SCF>:   QEL    22.987808713187867     
 <SCF>:   QEL    24.065482792752128     
 <SCF>:   QEL    13.014580097839195     
 <SCF>:   QEL    21.939031875969210     
 <SCF>:   QEL    23.029475105100190     
 <SCF>:   QEL    24.109460261108936     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96440  -0.03560  -0.00000    1  -0.00827   0.00579
       2   721  22  21.89530  -0.10470   0.00000    1  -0.00827   0.00579
       3   721  23  22.98781  -0.01219   0.00000    1  -0.00827   0.00579
       4   721  24  24.06548   0.06548  -0.00000    1  -0.00827   0.00579
       5   721  13  13.01458   0.01458  -0.00000    2   0.00827  -0.00579
       6   721  22  21.93903  -0.06097  -0.00000    2   0.00827  -0.00579
       7   721  23  23.02948   0.02948   0.00000    2   0.00827  -0.00579
       8   721  24  24.10946   0.10946   0.00000    2   0.00827  -0.00579

     total energy       -3090.30326616

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750955
 *******************************************************************************

     rms-error for type  1:  V =  8.5059D-04     B =  6.8131D-04
     rms-error for type  2:  V =  3.2473D-03     B =  5.8444D-04
     rms-error for type  3:  V =  1.8917D-03     B =  5.9107D-04
     rms-error for type  4:  V =  2.5485D-03     B =  4.4671D-03
     rms-error for type  5:  V =  1.4902D-03     B =  3.7367D-04
     rms-error for type  6:  V =  2.6994D-04     B =  1.3162D-03
     rms-error for type  7:  V =  2.5625D-04     B =  2.2586D-03
     rms-error for type  8:  V =  4.7642D-04     B =  2.1507D-03
     iter.  29     average:  V =  3.2473D-03     B =  4.4671D-03

     execution time for last iteration        13.365 sec


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


 *******************************************************************************
  29 ERR 0.325E-02 0.447E-02 EF  0.69988 -0.00000 D  28.994 M   0.0316  -0.0008
     ETOT      -3090.30326616    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387385     2     2    core     -
          Al     1  13   2  s  1/2      -6.751042     2     4    core     -
          Al     1  13   2  p  1/2      -3.994105
          Al     1  13   2  p  3/2      -3.961783     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620477     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130410     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686336
          Ti     2  22   2  p  3/2     -31.263330     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367848     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684056
          Ti     2  22   3  p  3/2      -1.635965     6    18    core     -

          V      3  23   1  s  1/2    -392.030575     2     2    core     -
          V      3  23   2  s  1/2     -42.985176     2     4    core     -
          V      3  23   2  p  1/2     -36.109626
          V      3  23   2  p  3/2     -35.589327     6    10    core     -
          V      3  23   3  s  1/2      -3.931675     2    12    core     -
          V      3  23   3  p  1/2      -2.075567
          V      3  23   3  p  3/2      -2.014142     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205878     2     2    core     -
          Cr     4  24   2  s  1/2     -48.050040     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738419
          Cr     4  24   2  p  3/2     -40.104814     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488727     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458458
          Cr     4  24   3  p  3/2      -2.381750     6    18    core     -

          Al     5  13   1  s  1/2    -109.413338     2     2    core     -
          Al     5  13   2  s  1/2      -6.770233     2     4    core     -
          Al     5  13   2  p  1/2      -4.013521
          Al     5  13   2  p  3/2      -3.981165     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649067     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161447     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717100
          Ti     6  22   2  p  3/2     -31.294108     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392164     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706554
          Ti     6  22   3  p  3/2      -1.658283     6    18    core     -

          V      7  23   1  s  1/2    -392.056935     2     2    core     -
          V      7  23   2  s  1/2     -43.012376     2     4    core     -
          V      7  23   2  p  1/2     -36.136714
          V      7  23   2  p  3/2     -35.616420     6    10    core     -
          V      7  23   3  s  1/2      -3.954625     2    12    core     -
          V      7  23   3  p  1/2      -2.097287
          V      7  23   3  p  3/2      -2.035719     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222097     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065308     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753752
          Cr     8  24   2  p  3/2     -40.120141     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502684     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471768
          Cr     8  24   3  p  3/2      -2.394979     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38739819      -345271.782    -0.997
   1   1s1/2  1/2  -1   2    -109.38737157       345271.833     0.997
                                                      0.051    -0.000

   1   2s1/2 -1/2  -1  12      -6.75105750       -23336.851    -1.000
   1   2s1/2  1/2  -1   3      -6.75102615        23336.849     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96180214        -3543.827    -1.000
   1   2p3/2 -1/2  -2   4      -3.96178928        -1182.458    -0.332
   1   2p1/2 -1/2   1   5      -3.99409829        -6003.931     0.332
   1   2p3/2  1/2  -2   3      -3.96177642         1180.100     0.334
   1   2p1/2  1/2   1   3      -3.99411114         6006.284    -0.334
   1   2p3/2  3/2  -2   3      -3.96176358         3543.833     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.049
  *********************************************************


          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    -355.62048397     -1761356.375    -0.992
   2   1s1/2  1/2  -1   2    -355.62046967      1761356.450     0.992
                                                      0.075    -0.000

   2   2s1/2 -1/2  -1   8     -38.13060151      -154129.946    -0.999
   2   2s1/2  1/2  -1   3     -38.13021870       154131.975     0.999
                                                      2.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.26348430       -25846.545    -0.998
   2   2p3/2 -1/2  -2   3     -31.26338159        -8620.833    -0.332
   2   2p1/2 -1/2   1   5     -31.68628537       -45063.448     0.331
   2   2p3/2  1/2  -2   3     -31.26327892         8610.323     0.333
   2   2p1/2  1/2   1   3     -31.68638613        45073.611    -0.333
   2   2p3/2  3/2  -2   3     -31.26317631        25846.888     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36841464       -21220.295    -1.000
   2   3s1/2  1/2  -1   3      -3.36728076        21220.080     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.63652899        -2966.131    -1.000
   2   3p3/2 -1/2  -2   4      -1.63614737        -1008.886    -0.312
   2   3p1/2 -1/2   1   5      -1.68387384        -5166.474     0.312
   2   3p3/2  1/2  -2   3      -1.63577176          969.847     0.354
   2   3p1/2  1/2   1   3      -1.68424983         5205.553    -0.354
   2   3p3/2  3/2  -2   3      -1.63540189         2966.080     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.875
                                      (S)             1.889
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000998

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03058317     -2023734.258    -0.991
   3   1s1/2  1/2  -1   2    -392.03056641      2023734.477     0.991
                                                      0.218    -0.000

   3   2s1/2 -1/2  -1   7     -42.98585339      -180155.814    -0.998
   3   2s1/2  1/2  -1   3     -42.98449887       180163.227     0.998
                                                      7.413    -0.000

   3   2p3/2 -3/2  -2   9     -35.58986170       -30275.827    -0.998
   3   2p3/2 -1/2  -2   3     -35.58950449       -10109.599    -0.331
   3   2p1/2 -1/2   1   5     -36.10945144       -52997.283     0.330
   3   2p3/2  1/2  -2   3     -35.58914775        10074.808     0.335
   3   2p1/2  1/2   1   3     -36.10980083        53030.805    -0.334
   3   2p3/2  3/2  -2   3     -35.58879150        30277.080     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93344166       -25388.504    -1.000
   3   3s1/2  1/2  -1   3      -3.92990843        25386.256     1.000
                                                     -2.248     0.000

   3   3p3/2 -3/2  -2  14      -2.01587390        -3599.301    -1.000
   3   3p3/2 -1/2  -2   4      -2.01467523        -1261.461    -0.282
   3   3p1/2 -1/2   1   5      -2.07503277        -6259.778     0.282
   3   3p3/2  1/2  -2   4      -2.01352248         1147.262     0.382
   3   3p1/2  1/2   1   4      -2.07618880         6374.481    -0.382
   3   3p3/2  3/2  -2   3      -2.01241076         3598.783     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.354
                                      (S)             5.383
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001109

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20588931     -2312161.015    -0.990
   4   1s1/2  1/2  -1   2    -430.20586733      2312161.149     0.990
                                                      0.133    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029838      -209110.517    -0.998
   4   2s1/2  1/2  -1   3     -48.04978070       209113.251     0.998
                                                      2.734    -0.000

   4   2p3/2 -3/2  -2   9     -40.10502050       -35186.898    -0.998
   4   2p3/2 -1/2  -2   3     -40.10488268       -11735.465    -0.332
   4   2p1/2 -1/2   1   5     -40.73835110       -61877.948     0.331
   4   2p3/2  1/2  -2   3     -40.10474493        11722.633     0.333
   4   2p1/2  1/2   1   3     -40.73848604        61890.311    -0.332
   4   2p3/2  3/2  -2   3     -40.10460723        35187.359     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48935981       -29940.511    -1.000
   4   3s1/2  1/2  -1   3      -4.48809375        29939.834     1.000
                                                     -0.678     0.000

   4   3p3/2 -3/2  -2  14      -2.38237600        -4284.509    -1.000
   4   3p3/2 -1/2  -2   4      -2.38195434        -1448.273    -0.319
   4   3p1/2 -1/2   1   5      -2.45825349        -7542.186     0.318
   4   3p3/2  1/2  -2   3      -2.38153731         1408.957     0.348
   4   3p1/2  1/2   1   3      -2.45867150         7581.643    -0.347
   4   3p3/2  3/2  -2   3      -2.38112474         4284.365     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      2.180
                                      (S)             2.190
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000219

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41334185      -345275.765    -0.997
   5   1s1/2  1/2  -1   2    -109.41333364       345275.804     0.997
                                                      0.039    -0.000

   5   2s1/2 -1/2  -1  12      -6.77023940       -23351.143    -1.000
   5   2s1/2  1/2  -1   3      -6.77022575        23351.167     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98117407        -3547.250    -1.000
   5   2p3/2 -1/2  -2   3      -3.98116814        -1182.961    -0.333
   5   2p1/2 -1/2   1   5      -4.01351766        -6010.311     0.332
   5   2p3/2  1/2  -2   3      -3.98116222         1181.875     0.334
   5   2p1/2  1/2   1   3      -4.01352356         6011.390    -0.333
   5   2p3/2  3/2  -2   3      -3.98115629         3547.258     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.063
                                      (S)             0.063
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64907239     -1761354.335    -0.992
   6   1s1/2  1/2  -1   2    -355.64906217      1761354.401     0.992
                                                      0.066    -0.000

   6   2s1/2 -1/2  -1   8     -38.16157007      -154128.766    -0.999
   6   2s1/2  1/2  -1   3     -38.16132317       154130.079     0.999
                                                      1.313    -0.000

   6   2p3/2 -3/2  -2  10     -31.29420797       -25845.925    -0.998
   6   2p3/2 -1/2  -2   3     -31.29414149        -8618.749    -0.332
   6   2p1/2 -1/2   1   5     -31.71706761       -45064.029     0.332
   6   2p3/2  1/2  -2   3     -31.29407504         8611.946     0.333
   6   2p1/2  1/2   1   3     -31.71713284        45070.609    -0.332
   6   2p3/2  3/2  -2   3     -31.29400860        25846.146     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39253439       -21258.361    -1.000
   6   3s1/2  1/2  -1   3      -3.39179286        21258.273     1.000
                                                     -0.089     0.000

   6   3p3/2 -3/2  -2  15      -1.65865440        -2974.946    -1.000
   6   3p3/2 -1/2  -2   4      -1.65840444        -1004.774    -0.319
   6   3p1/2 -1/2   1   5      -1.70643297        -5188.604     0.319
   6   3p3/2  1/2  -2   3      -1.65815706          979.094     0.347
   6   3p1/2  1/2   1   3      -1.70668047         5214.289    -0.347
   6   3p3/2  3/2  -2   3      -1.65791217         2974.935     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.281
                                      (S)             1.291
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000647

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05693907     -2023734.400    -0.991
   7   1s1/2  1/2  -1   2    -392.05693134      2023734.551     0.991
                                                      0.152    -0.000

   7   2s1/2 -1/2  -1   7     -43.01283715      -180156.625    -0.998
   7   2s1/2  1/2  -1   3     -43.01191542       180161.707     0.998
                                                      5.082    -0.000

   7   2p3/2 -3/2  -2   9     -35.61678321       -30275.782    -0.998
   7   2p3/2 -1/2  -2   3     -35.61654064       -10103.912    -0.331
   7   2p1/2 -1/2   1   5     -36.13659520       -53002.251     0.331
   7   2p3/2  1/2  -2   3     -35.61629829        10080.277     0.334
   7   2p1/2  1/2   1   3     -36.13683252        53025.017    -0.333
   7   2p3/2  3/2  -2   3     -35.61605616        30276.640     0.998
                                                     -0.011    -0.000

   7   3s1/2 -1/2  -1  10      -3.95582453       -25416.520    -1.000
   7   3s1/2  1/2  -1   3      -3.95342577        25414.899     1.000
                                                     -1.621     0.000

   7   3p3/2 -3/2  -2  14      -2.03689437        -3606.161    -1.000
   7   3p3/2 -1/2  -2   4      -2.03609059        -1242.858    -0.299
   7   3p1/2 -1/2   1   5      -2.09691418        -6292.558     0.298
   7   3p3/2  1/2  -2   4      -2.03530756         1165.433     0.367
   7   3p1/2  1/2   1   4      -2.09769950         6370.339    -0.366
   7   3p3/2  3/2  -2   3      -2.03454375         3605.797     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.594
                                      (S)             3.613
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000644

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22208137     -2312164.692    -0.990
   8   1s1/2  1/2  -1   2    -430.22211197      2312163.490     0.990
                                                     -1.202     0.000

   8   2s1/2 -1/2  -1   7     -48.06159152      -209133.623    -0.998
   8   2s1/2  1/2  -1   3     -48.06902566       209092.169     0.998
                                                    -41.454     0.000

   8   2p3/2 -3/2  -2   9     -40.11723077       -35190.914    -0.998
   8   2p3/2 -1/2  -2   4     -40.11915952       -11640.016    -0.341
   8   2p1/2 -1/2   1   5     -40.75471223       -61970.211     0.340
   8   2p3/2  1/2  -2   3     -40.12109977        11820.700     0.325
   8   2p1/2  1/2   1   3     -40.75281500        61796.633    -0.323
   8   2p3/2  3/2  -2   3     -40.12305173        35183.914     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49398060       -29944.362    -1.000
   8   3s1/2  1/2  -1   3      -4.51138735        29962.707     1.000
                                                     18.345    -0.000

   8   3p3/2 -3/2  -2  14      -2.38652659        -4286.023    -1.000
   8   3p3/2 -1/2  -2   4      -2.39139512        -1242.181    -0.506
   8   3p1/2 -1/2   1   5      -2.47536516        -7757.817     0.506
   8   3p3/2  1/2  -2   4      -2.39691115         1783.240     0.119
   8   3p1/2  1/2   1   4      -2.46982273         7212.610    -0.118
   8   3p3/2  3/2  -2   3      -2.40343152         4290.171     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -24.206
                                      (S)           -24.312
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001563


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330477062
                  INT       -0.0330477062     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001981263
                  INT       -0.0001981263     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000043282
                  INT        0.0000043282     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190799431
                  INT       -0.0190799431     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012612182
                  INT       -0.0012612182     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000974596
                  INT       -0.0000974596     RAT   1.0000000000
 IT   3  charge   DNS        0.0055794853
                  INT        0.0055794853     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035671883
                  INT       -0.0035671883     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000545381
                  INT        0.0000545381     RAT   1.0000000000
 IT   4  charge   DNS        0.0165487860
                  INT        0.0165487860     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032884698
                  INT       -0.0032884698     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000189901
                  INT        0.0000189901     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332708155
                  INT       -0.0332708155     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002577303
                  INT       -0.0002577303     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000033294
                  INT       -0.0000033294     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523540619
                  INT       -0.0523540619     RAT   1.0000000000
 IT   6  spin     DNS       -0.0011076506
                  INT       -0.0011076506     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000432
                  INT       -0.0000000432     RAT   0.9999999991
 IT   7  charge   DNS       -0.0486222223
                  INT       -0.0486222223     RAT   1.0000000000
 IT   7  spin     DNS       -0.0010595090
                  INT       -0.0010595090     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000327986
                  INT       -0.0000327986     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345662037
                  INT       -0.0345662037     RAT   1.0000000000
 IT   8  spin     DNS        0.0054163381
                  INT        0.0054163381     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004464349
                  INT       -0.0004464349     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9996970557
 <SCF>:     TOTDOSEF    28.9787192755  TOTDOSEFX   28.9787192755

 <CHRDNS>:  TOTNOS       8.9996970557  DQ          -0.0003029443
 <CHRDNS>:  TOTDOS      28.9787192755  TOTDOSX     28.9787192755


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00030294 els.
 E_F CORRECTION      0.00001045
 NEW FERMI ENERGY    0.69989450


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0020  -0.0005  -0.00000  0.00000    -1.31 s      0.05
  p    1.4794   1.5335    0.0190  -0.0017   0.00057 -0.00001     0.01 ns     0.00
  d    1.4090   0.3188    0.0299   0.0006  -0.00163 -0.00002    -0.01 cor    0.05
  f    0.3644   0.0596    0.0059   0.0005  -0.00040  0.00001   -0.01
 sum   3.3673   2.9643    0.0567  -0.0012  -0.00146 -0.00003    -1.32 v+c   -1.27
 E_band         1.28638013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5637    0.0016  -0.0007  -0.00000  0.00000    -3.54 s      1.89
  p    2.5365   0.6583   -0.0236  -0.0015   0.00034 -0.00004    -0.03 ns    -0.01
  d   17.5619   2.6068   -0.6210  -0.0170   0.03647 -0.00028    -0.01 cor    1.87
  f    0.3687   0.0666    0.0057   0.0004  -0.00031  0.00001   -0.01
 sum  20.6160   3.8954   -0.6374  -0.0188   0.03649 -0.00030    -3.58 v+c   -1.71
 E_band         2.22571621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0017  -0.0011  -0.00000  0.00000    -5.81 s      5.38
  p    2.3465   0.7245   -0.0119  -0.0023   0.00043 -0.00003    -0.01 ns    -0.03
  d   17.1333   3.5931   -0.1985  -0.0518   0.01411  0.00071     0.37 cor    5.35
  f    0.3562   0.0633    0.0055   0.0004  -0.00032  0.00001   -0.01
 sum  19.9800   4.9878   -0.2032  -0.0547   0.01421  0.00069    -5.45 v+c   -0.10
 E_band         2.87464517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0017  -0.0007  -0.00000  0.00000    -3.79 s      2.19
  p    2.2764   0.7667   -0.0091  -0.0017   0.00048 -0.00003    -0.02 ns    -0.01
  d   15.1276   4.5977    0.0567  -0.0354   0.00603  0.00028     0.26 cor    2.18
  f    0.3437   0.0604    0.0055   0.0004  -0.00031  0.00001   -0.01
 sum  17.8910   6.0654    0.0549  -0.0374   0.00620  0.00026    -3.56 v+c   -1.38
 E_band         3.50533369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0391    0.0072   0.0001  -0.00000 -0.00000     0.62 s      0.06
  p    1.4090   1.5386    0.0187  -0.0010  -0.00015  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0169  -0.0013   0.00024 -0.00003     0.01 cor    0.06
  f    0.3209   0.0630   -0.0018  -0.0003  -0.00013 -0.00000    0.00
 sum   3.8374   3.0147    0.0073  -0.0025  -0.00004 -0.00003     0.65 v+c    0.71
 E_band         1.26226116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0056  -0.0004  -0.00000  0.00000    -1.74 s      1.29
  p    1.9020   0.7295    0.0031  -0.0017  -0.00022  0.00001     0.02 ns    -0.01
  d   11.3497   2.5897    0.1788  -0.0084  -0.00649  0.00005     0.04 cor    1.28
  f    0.3506   0.0690   -0.0015  -0.0004  -0.00014 -0.00001    0.00
 sum  13.8096   3.9391    0.1859  -0.0109  -0.00685  0.00005    -1.68 v+c   -0.40
 E_band         2.15846836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0058  -0.0006  -0.00000  0.00000    -2.94 s      3.61
  p    1.8152   0.7871    0.0069  -0.0021  -0.00024  0.00001     0.03 ns    -0.02
  d   16.3493   3.5850    0.3182  -0.0231  -0.01188  0.00022     0.14 cor    3.59
  f    0.3366   0.0659   -0.0016  -0.0004  -0.00014 -0.00001    0.00
 sum  18.7117   5.0295    0.3292  -0.0261  -0.01225  0.00023    -2.77 v+c    0.83
 E_band         2.80032184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0057   0.0022  -0.00000 -0.00000    13.25 s    -24.31
  p    1.8034   0.8184    0.0030   0.0022  -0.00016 -0.00002    -0.05 ns     0.11
  d   21.3009   4.6083    0.7298   0.2370   0.08129 -0.00349    -2.34 cor  -24.21
  f    0.3232   0.0630   -0.0012  -0.0002  -0.00013 -0.00000    0.00
 sum  23.6442   6.1097    0.7374   0.2412   0.08100 -0.00352    10.86 v+c  -13.35
 E_band         3.45149394 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9787   9.0000             0.0194           -0.00054
 E_band         4.88194596 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964272864140920     
 <SCF>:   QEL    21.895360496698213     
 <SCF>:   QEL    22.987767690300590     
 <SCF>:   QEL    24.065413751798218     
 <SCF>:   QEL    13.014676815482378     
 <SCF>:   QEL    21.939074986117532     
 <SCF>:   QEL    23.029510436472410     
 <SCF>:   QEL    24.109653550958310     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96427  -0.03573  -0.00000    1  -0.00834   0.00584
       2   721  22  21.89536  -0.10464  -0.00000    1  -0.00834   0.00584
       3   721  23  22.98777  -0.01223   0.00000    1  -0.00834   0.00584
       4   721  24  24.06541   0.06541  -0.00000    1  -0.00834   0.00584
       5   721  13  13.01468   0.01468   0.00000    2   0.00834  -0.00584
       6   721  22  21.93907  -0.06093   0.00000    2   0.00834  -0.00584
       7   721  23  23.02951   0.02951   0.00000    2   0.00834  -0.00584
       8   721  24  24.10965   0.10965   0.00000    2   0.00834  -0.00584

     total energy       -3090.30327849

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750961
 *******************************************************************************

     rms-error for type  1:  V =  8.3029D-04     B =  5.7588D-04
     rms-error for type  2:  V =  4.6381D-03     B =  1.1401D-03
     rms-error for type  3:  V =  1.8111D-03     B =  1.1407D-03
     rms-error for type  4:  V =  2.5442D-03     B =  1.5788D-03
     rms-error for type  5:  V =  1.4676D-03     B =  2.6002D-04
     rms-error for type  6:  V =  3.5551D-04     B =  1.4000D-03
     rms-error for type  7:  V =  3.5521D-04     B =  2.8896D-03
     rms-error for type  8:  V =  1.6010D-03     B =  7.1587D-04
     iter.  30     average:  V =  4.6381D-03     B =  2.8896D-03

     execution time for last iteration        13.352 sec


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


 *******************************************************************************
  30 ERR 0.464E-02 0.289E-02 EF  0.69989  0.00001 D  28.979 M   0.0194  -0.0005
     ETOT      -3090.30327849    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387385     2     2    core     -
          Al     1  13   2  s  1/2      -6.750999     2     4    core     -
          Al     1  13   2  p  1/2      -3.994067
          Al     1  13   2  p  3/2      -3.961745     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620600     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130509     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686439
          Ti     2  22   2  p  3/2     -31.263433     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367862     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684065
          Ti     2  22   3  p  3/2      -1.635974     6    18    core     -

          V      3  23   1  s  1/2    -392.030601     2     2    core     -
          V      3  23   2  s  1/2     -42.985217     2     4    core     -
          V      3  23   2  p  1/2     -36.109666
          V      3  23   2  p  3/2     -35.589367     6    10    core     -
          V      3  23   3  s  1/2      -3.931680     2    12    core     -
          V      3  23   3  p  1/2      -2.075569
          V      3  23   3  p  3/2      -2.014144     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205728     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738343
          Cr     4  24   2  p  3/2     -40.104740     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458445
          Cr     4  24   3  p  3/2      -2.381738     6    18    core     -

          Al     5  13   1  s  1/2    -109.413323     2     2    core     -
          Al     5  13   2  s  1/2      -6.770189     2     4    core     -
          Al     5  13   2  p  1/2      -4.013481
          Al     5  13   2  p  3/2      -3.981126     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649153     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161513     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717170
          Ti     6  22   2  p  3/2     -31.294177     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392178     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706566
          Ti     6  22   3  p  3/2      -1.658295     6    18    core     -

          V      7  23   1  s  1/2    -392.056954     2     2    core     -
          V      7  23   2  s  1/2     -43.012400     2     4    core     -
          V      7  23   2  p  1/2     -36.136738
          V      7  23   2  p  3/2     -35.616444     6    10    core     -
          V      7  23   3  s  1/2      -3.954627     2    12    core     -
          V      7  23   3  p  1/2      -2.097287
          V      7  23   3  p  3/2      -2.035719     6    18    core     -

          Cr     8  24   1  s  1/2    -430.222014     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065285     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753721
          Cr     8  24   2  p  3/2     -40.120111     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502674     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471759
          Cr     8  24   3  p  3/2      -2.394970     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38739666      -345271.789    -0.997
   1   1s1/2  1/2  -1   2    -109.38737283       345271.834     0.997
                                                      0.045    -0.000

   1   2s1/2 -1/2  -1  12      -6.75101318       -23336.882    -1.000
   1   2s1/2  1/2  -1   3      -6.75098525        23336.880     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96176194        -3543.836    -1.000
   1   2p3/2 -1/2  -2   4      -3.96175048        -1182.331    -0.332
   1   2p1/2 -1/2   1   5      -3.99406098        -6004.074     0.332
   1   2p3/2  1/2  -2   3      -3.96173903         1180.231     0.334
   1   2p1/2  1/2   1   3      -3.99407243         6006.170    -0.334
   1   2p3/2  3/2  -2   3      -3.96172758         3543.840     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62060716     -1761356.382    -0.992
   2   1s1/2  1/2  -1   2    -355.62059341      1761356.458     0.992
                                                      0.076    -0.000

   2   2s1/2 -1/2  -1   8     -38.13069855      -154130.043    -0.999
   2   2s1/2  1/2  -1   3     -38.13031935       154132.055     0.999
                                                      2.012    -0.000

   2   2p3/2 -3/2  -2  10     -31.26358566       -25846.564    -0.998
   2   2p3/2 -1/2  -2   3     -31.26348394        -8620.788    -0.332
   2   2p1/2 -1/2   1   5     -31.68638901       -45063.527     0.331
   2   2p3/2  1/2  -2   3     -31.26338227         8610.379     0.333
   2   2p1/2  1/2   1   3     -31.68648879        45073.591    -0.333
   2   2p3/2  3/2  -2   3     -31.26328065        25846.904     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36842371       -21220.503    -1.000
   2   3s1/2  1/2  -1   3      -3.36730018        21220.288     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.63653226        -2966.173    -1.000
   2   3p3/2 -1/2  -2   4      -1.63615423        -1008.707    -0.312
   2   3p1/2 -1/2   1   5      -1.68388467        -5166.740     0.312
   2   3p3/2  1/2  -2   3      -1.63578211          970.030     0.354
   2   3p1/2  1/2   1   3      -1.68425718         5205.457    -0.353
   2   3p3/2  3/2  -2   3      -1.63541561         2966.122     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.859
                                      (S)             1.873
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000987

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03060937     -2023734.216    -0.991
   3   1s1/2  1/2  -1   2    -392.03059345      2023734.434     0.991
                                                      0.218    -0.000

   3   2s1/2 -1/2  -1   7     -42.98589463      -180155.812    -0.998
   3   2s1/2  1/2  -1   3     -42.98454029       180163.228     0.998
                                                      7.417    -0.000

   3   2p3/2 -3/2  -2   9     -35.58990216       -30275.824    -0.998
   3   2p3/2 -1/2  -2   3     -35.58954508       -10109.592    -0.331
   3   2p1/2 -1/2   1   5     -36.10949211       -52997.286     0.330
   3   2p3/2  1/2  -2   3     -35.58918848        10074.814     0.335
   3   2p1/2  1/2   1   3     -36.10984137        53030.794    -0.334
   3   2p3/2  3/2  -2   3     -35.58883236        30277.078     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93344606       -25388.635    -1.000
   3   3s1/2  1/2  -1   3      -3.92991348        25386.380     1.000
                                                     -2.255     0.000

   3   3p3/2 -3/2  -2  14      -2.01587504        -3599.327    -1.000
   3   3p3/2 -1/2  -2   4      -2.01467674        -1261.449    -0.282
   3   3p1/2 -1/2   1   5      -2.07503502        -6259.841     0.282
   3   3p3/2  1/2  -2   4      -2.01352435         1147.285     0.382
   3   3p1/2  1/2   1   4      -2.07619071         6374.512    -0.382
   3   3p3/2  3/2  -2   3      -2.01241295         3598.807     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.350
                                      (S)             5.380
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001105

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20573901     -2312160.862    -0.990
   4   1s1/2  1/2  -1   2    -430.20571718      2312161.044     0.990
                                                      0.182    -0.000

   4   2s1/2 -1/2  -1   7     -48.05039213      -209109.450    -0.998
   4   2s1/2  1/2  -1   3     -48.04955799       209113.963     0.998
                                                      4.513    -0.000

   4   2p3/2 -3/2  -2   9     -40.10506984       -35186.707    -0.998
   4   2p3/2 -1/2  -2   3     -40.10484954       -11739.297    -0.332
   4   2p1/2 -1/2   1   5     -40.73823584       -61874.184     0.331
   4   2p3/2  1/2  -2   3     -40.10462938        11718.793     0.334
   4   2p1/2  1/2   1   3     -40.73845134        61893.914    -0.333
   4   2p3/2  3/2  -2   3     -40.10440938        35187.469     0.998
                                                     -0.011    -0.000

   4   3s1/2 -1/2  -1  11      -4.48971475       -29940.840    -1.000
   4   3s1/2  1/2  -1   3      -4.48770867        29939.346     1.000
                                                     -1.494     0.000

   4   3p3/2 -3/2  -2  14      -2.38272201        -4284.582    -1.000
   4   3p3/2 -1/2  -2   4      -2.38205438        -1460.243    -0.310
   4   3p1/2 -1/2   1   5      -2.45812697        -7530.084     0.310
   4   3p3/2  1/2  -2   4      -2.38139830         1398.359     0.356
   4   3p1/2  1/2   1   4      -2.45878520         7592.293    -0.356
   4   3p3/2  3/2  -2   3      -2.38075320         4284.253     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      3.186
                                      (S)             3.201
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000300

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41332501      -345275.762    -0.997
   5   1s1/2  1/2  -1   2    -109.41332024       345275.797     0.997
                                                      0.035    -0.000

   5   2s1/2 -1/2  -1  12      -6.77019427       -23351.154    -1.000
   5   2s1/2  1/2  -1   3      -6.77018458        23351.178     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98113221        -3547.253    -1.000
   5   2p3/2 -1/2  -2   3      -3.98112787        -1182.816    -0.333
   5   2p1/2 -1/2   1   5      -4.01347901        -6010.463     0.333
   5   2p3/2  1/2  -2   3      -3.98112354         1182.022     0.334
   5   2p1/2  1/2   1   3      -4.01348333         6011.250    -0.333
   5   2p3/2  3/2  -2   3      -3.98111921         3547.261     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.059
                                      (S)             0.059
  *********************************************************


          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    -355.64915771     -1761354.339    -0.992
   6   1s1/2  1/2  -1   2    -355.64914779      1761354.404     0.992
                                                      0.065    -0.000

   6   2s1/2 -1/2  -1   8     -38.16162466      -154128.889    -0.999
   6   2s1/2  1/2  -1   3     -38.16140075       154130.078     0.999
                                                      1.189    -0.000

   6   2p3/2 -3/2  -2  10     -31.29426803       -25845.948    -0.998
   6   2p3/2 -1/2  -2   3     -31.29420763        -8618.442    -0.332
   6   2p1/2 -1/2   1   5     -31.71713998       -45064.352     0.332
   6   2p3/2  1/2  -2   3     -31.29414726         8612.260     0.333
   6   2p1/2  1/2   1   3     -31.71719926        45070.331    -0.332
   6   2p3/2  3/2  -2   3     -31.29408689        25846.148     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39251479       -21258.467    -1.000
   6   3s1/2  1/2  -1   3      -3.39184049        21258.395     1.000
                                                     -0.072     0.000

   6   3p3/2 -3/2  -2  15      -1.65863245        -2974.966    -1.000
   6   3p3/2 -1/2  -2   4      -1.65840509        -1003.582    -0.321
   6   3p1/2 -1/2   1   5      -1.70645530        -5189.845     0.321
   6   3p3/2  1/2  -2   3      -1.65817987          980.203     0.346
   6   3p1/2  1/2   1   3      -1.70668061         5213.224    -0.345
   6   3p3/2  3/2  -2   3      -1.65795671         2974.960     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.174
                                      (S)             1.182
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000604

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05695700     -2023734.376    -0.991
   7   1s1/2  1/2  -1   2    -392.05695022      2023734.519     0.991
                                                      0.144    -0.000

   7   2s1/2 -1/2  -1   7     -43.01283318      -180156.781    -0.998
   7   2s1/2  1/2  -1   3     -43.01196740       180161.560     0.998
                                                      4.779    -0.000

   7   2p3/2 -3/2  -2   9     -35.61678520       -30275.807    -0.998
   7   2p3/2 -1/2  -2   3     -35.61655741       -10103.190    -0.332
   7   2p1/2 -1/2   1   5     -36.13662653       -53002.948     0.331
   7   2p3/2  1/2  -2   3     -35.61632982        10080.994     0.334
   7   2p1/2  1/2   1   3     -36.13684939        53024.326    -0.333
   7   2p3/2  3/2  -2   3     -35.61610242        30276.614     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95575358       -25416.540    -1.000
   7   3s1/2  1/2  -1   3      -3.95349970        25415.011     1.000
                                                     -1.530     0.000

   7   3p3/2 -3/2  -2  14      -2.03682374        -3606.163    -1.000
   7   3p3/2 -1/2  -2   4      -2.03606967        -1240.269    -0.301
   7   3p1/2 -1/2   1   5      -2.09693609        -6295.182     0.301
   7   3p3/2  1/2  -2   4      -2.03533387         1167.526     0.365
   7   3p1/2  1/2   1   4      -2.09767404         6368.261    -0.364
   7   3p3/2  3/2  -2   3      -2.03461509         3605.820     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      3.376
                                      (S)             3.393
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000608

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22199831     -2312164.584    -0.990
   8   1s1/2  1/2  -1   2    -430.22202945      2312163.406     0.990
                                                     -1.179     0.000

   8   2s1/2 -1/2  -1   7     -48.06164622      -209133.073    -0.998
   8   2s1/2  1/2  -1   3     -48.06892390       209092.501     0.998
                                                    -40.571     0.000

   8   2p3/2 -3/2  -2   9     -40.11726190       -35190.814    -0.998
   8   2p3/2 -1/2  -2   4     -40.11915044       -11641.851    -0.340
   8   2p1/2 -1/2   1   5     -40.75466144       -61968.398     0.339
   8   2p3/2  1/2  -2   3     -40.12105001        11818.747     0.325
   8   2p1/2  1/2   1   3     -40.75280398        61798.457    -0.324
   8   2p3/2  3/2  -2   3     -40.12296080        35183.963     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49415330       -29944.565    -1.000
   8   3s1/2  1/2  -1   3      -4.51119466        29962.501     1.000
                                                     17.936    -0.000

   8   3p3/2 -3/2  -2  14      -2.38669458        -4286.065    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147550        -1244.661    -0.503
   8   3p1/2 -1/2   1   5      -2.47526617        -7755.284     0.503
   8   3p3/2  1/2  -2   4      -2.39688067         1774.020     0.123
   8   3p1/2  1/2   1   4      -2.46983520         7221.868    -0.123
   8   3p3/2  3/2  -2   3      -2.40324529         4290.121     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -23.710
                                      (S)           -23.813
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001533


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330507922
                  INT       -0.0330507922     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001857412
                  INT       -0.0001857412     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000042238
                  INT        0.0000042238     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190603531
                  INT       -0.0190603531     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012678447
                  INT       -0.0012678447     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000918722
                  INT       -0.0000918722     RAT   1.0000000000
 IT   3  charge   DNS        0.0055922020
                  INT        0.0055922020     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035684897
                  INT       -0.0035684897     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000578175
                  INT        0.0000578175     RAT   1.0000000000
 IT   4  charge   DNS        0.0165364475
                  INT        0.0165364475     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032703016
                  INT       -0.0032703016     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000142183
                  INT        0.0000142183     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332715472
                  INT       -0.0332715472     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002509564
                  INT       -0.0002509564     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000027902
                  INT       -0.0000027902     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523617037
                  INT       -0.0523617037     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010538497
                  INT       -0.0010538497     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000019651
                  INT        0.0000019651     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486348678
                  INT       -0.0486348678     RAT   1.0000000000
 IT   7  spin     DNS       -0.0009311092
                  INT       -0.0009311092     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000343141
                  INT       -0.0000343141     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345874697
                  INT       -0.0345874697     RAT   1.0000000000
 IT   8  spin     DNS        0.0054706597
                  INT        0.0054706597     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004404049
                  INT       -0.0004404049     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999139925
 <SCF>:     TOTDOSEF    28.9734492593  TOTDOSEFX   28.9734492593

 <CHRDNS>:  TOTNOS       8.9999139925  DQ          -0.0000860075
 <CHRDNS>:  TOTDOS      28.9734492593  TOTDOSX     28.9734492593


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00008601 els.
 E_F CORRECTION      0.00000297
 NEW FERMI ENERGY    0.69989747


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0020  -0.0005  -0.00000  0.00000    -1.26 s      0.04
  p    1.4790   1.5335    0.0200  -0.0015   0.00056 -0.00001     0.00 ns     0.00
  d    1.4089   0.3188    0.0303   0.0006  -0.00156 -0.00002    -0.01 cor    0.04
  f    0.3644   0.0596    0.0061   0.0005  -0.00039  0.00001   -0.01
 sum   3.3667   2.9642    0.0584  -0.0010  -0.00139 -0.00003    -1.27 v+c   -1.23
 E_band         1.28637821 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0016  -0.0007  -0.00000  0.00000    -3.39 s      1.87
  p    2.5357   0.6583   -0.0199  -0.0015   0.00031 -0.00004    -0.03 ns    -0.01
  d   17.5619   2.6068   -0.6215  -0.0168   0.03615 -0.00026    -0.00 cor    1.86
  f    0.3687   0.0666    0.0059   0.0004  -0.00030  0.00001   -0.01
 sum  20.6151   3.8953   -0.6338  -0.0185   0.03615 -0.00028    -3.44 v+c   -1.58
 E_band         2.22569216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0018  -0.0011  -0.00000  0.00000    -5.68 s      5.38
  p    2.3457   0.7245   -0.0086  -0.0022   0.00039 -0.00003    -0.01 ns    -0.03
  d   17.1297   3.5931   -0.1961  -0.0516   0.01306  0.00072     0.38 cor    5.35
  f    0.3561   0.0633    0.0057   0.0004  -0.00031  0.00001   -0.01
 sum  19.9755   4.9877   -0.1972  -0.0544   0.01315  0.00071    -5.31 v+c    0.04
 E_band         2.87464456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0018  -0.0008  -0.00000  0.00000    -4.26 s      3.20
  p    2.2755   0.7668   -0.0056  -0.0018   0.00045 -0.00003    -0.01 ns    -0.01
  d   15.1193   4.5977    0.0967  -0.0427   0.00262  0.00035     0.31 cor    3.19
  f    0.3437   0.0604    0.0057   0.0004  -0.00029  0.00001   -0.01
 sum  17.8818   6.0655    0.0985  -0.0449   0.00277  0.00033    -3.96 v+c   -0.78
 E_band         3.50535359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0391    0.0072   0.0002  -0.00000 -0.00000     0.76 s      0.06
  p    1.4086   1.5387    0.0196  -0.0008  -0.00017  0.00001     0.01 ns     0.00
  d    1.8663   0.3740   -0.0153  -0.0014   0.00039 -0.00003     0.01 cor    0.06
  f    0.3209   0.0630   -0.0015  -0.0004  -0.00009 -0.00000    0.00
 sum   3.8367   3.0147    0.0100  -0.0024   0.00013 -0.00002     0.79 v+c    0.85
 E_band         1.26227476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0057  -0.0004  -0.00000  0.00000    -1.55 s      1.18
  p    1.9014   0.7295    0.0058  -0.0017  -0.00025  0.00001     0.02 ns    -0.01
  d   11.3488   2.5898    0.1915  -0.0076  -0.00708  0.00006     0.04 cor    1.17
  f    0.3505   0.0690   -0.0011  -0.0004  -0.00010 -0.00001    0.00
 sum  13.8081   3.9391    0.2019  -0.0100  -0.00744  0.00006    -1.48 v+c   -0.31
 E_band         2.15850557 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0059  -0.0006  -0.00000  0.00000    -2.67 s      3.39
  p    1.8147   0.7871    0.0093  -0.0020  -0.00027  0.00001     0.03 ns    -0.02
  d   16.3489   3.5850    0.3319  -0.0207  -0.01238  0.00020     0.13 cor    3.38
  f    0.3365   0.0659   -0.0013  -0.0004  -0.00010 -0.00001    0.00
 sum  18.7106   5.0295    0.3458  -0.0237  -0.01274  0.00020    -2.51 v+c    0.87
 E_band         2.80032268 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0058   0.0022  -0.00000 -0.00000    13.12 s    -23.81
  p    1.8028   0.8184    0.0055   0.0022  -0.00019 -0.00002    -0.05 ns     0.10
  d   21.2993   4.6082    0.7259   0.2334   0.07960 -0.00342    -2.30 cor  -23.71
  f    0.3231   0.0630   -0.0009  -0.0003  -0.00009 -0.00000    0.00
 sum  23.6420   6.1096    0.7363   0.2375   0.07932 -0.00345    10.77 v+c  -12.94
 E_band         3.45148794 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9734   9.0000             0.0178           -0.00050
 E_band         4.88196415 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964247498861955     
 <SCF>:   QEL    21.895272604638823     
 <SCF>:   QEL    22.987717664234825     
 <SCF>:   QEL    24.065495451762899     
 <SCF>:   QEL    13.014707121623937     
 <SCF>:   QEL    21.939122952566201     
 <SCF>:   QEL    23.029492006826512     
 <SCF>:   QEL    24.109606481366107     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96425  -0.03575  -0.00000    1  -0.00835   0.00585
       2   721  22  21.89527  -0.10473   0.00000    1  -0.00835   0.00585
       3   721  23  22.98772  -0.01228  -0.00000    1  -0.00835   0.00585
       4   721  24  24.06550   0.06550  -0.00000    1  -0.00835   0.00585
       5   721  13  13.01471   0.01471   0.00000    2   0.00835  -0.00585
       6   721  22  21.93912  -0.06088   0.00000    2   0.00835  -0.00585
       7   721  23  23.02949   0.02949  -0.00000    2   0.00835  -0.00585
       8   721  24  24.10961   0.10961  -0.00000    2   0.00835  -0.00585

     total energy       -3090.30327976

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750962
 *******************************************************************************

     rms-error for type  1:  V =  9.2850D-04     B =  5.3893D-04
     rms-error for type  2:  V =  3.2193D-03     B =  1.1925D-03
     rms-error for type  3:  V =  1.0525D-03     B =  1.1783D-03
     rms-error for type  4:  V =  1.3159D-03     B =  1.2477D-03
     rms-error for type  5:  V =  1.1674D-03     B =  2.4280D-04
     rms-error for type  6:  V =  2.7248D-04     B =  1.3511D-03
     rms-error for type  7:  V =  6.6076D-04     B =  2.9065D-03
     rms-error for type  8:  V =  1.1259D-03     B =  5.9541D-04
     iter.  31     average:  V =  3.2193D-03     B =  2.9065D-03

     execution time for last iteration        13.369 sec


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


 *******************************************************************************
  31 ERR 0.322E-02 0.291E-02 EF  0.69990  0.00000 D  28.973 M   0.0178  -0.0005
     ETOT      -3090.30327976    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387400     2     2    core     -
          Al     1  13   2  s  1/2      -6.751032     2     4    core     -
          Al     1  13   2  p  1/2      -3.994100
          Al     1  13   2  p  3/2      -3.961778     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620586     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130590     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686510
          Ti     2  22   2  p  3/2     -31.263505     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367903     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684097
          Ti     2  22   3  p  3/2      -1.636005     6    18    core     -

          V      3  23   1  s  1/2    -392.030366     2     2    core     -
          V      3  23   2  s  1/2     -42.985155     2     4    core     -
          V      3  23   2  p  1/2     -36.109583
          V      3  23   2  p  3/2     -35.589285     6    10    core     -
          V      3  23   3  s  1/2      -3.931695     2    12    core     -
          V      3  23   3  p  1/2      -2.075582
          V      3  23   3  p  3/2      -2.014156     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205023     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049640     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737959
          Cr     4  24   2  p  3/2     -40.104359     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488696     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458433
          Cr     4  24   3  p  3/2      -2.381728     6    18    core     -

          Al     5  13   1  s  1/2    -109.413268     2     2    core     -
          Al     5  13   2  s  1/2      -6.770169     2     4    core     -
          Al     5  13   2  p  1/2      -4.013460
          Al     5  13   2  p  3/2      -3.981105     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649120     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161558     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717207
          Ti     6  22   2  p  3/2     -31.294215     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392208     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706592
          Ti     6  22   3  p  3/2      -1.658320     6    18    core     -

          V      7  23   1  s  1/2    -392.056783     2     2    core     -
          V      7  23   2  s  1/2     -43.012355     2     4    core     -
          V      7  23   2  p  1/2     -36.136678
          V      7  23   2  p  3/2     -35.616385     6    10    core     -
          V      7  23   3  s  1/2      -3.954639     2    12    core     -
          V      7  23   3  p  1/2      -2.097298
          V      7  23   3  p  3/2      -2.035730     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221483     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065057     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753454
          Cr     8  24   2  p  3/2     -40.119847     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502670     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471756
          Cr     8  24   3  p  3/2      -2.394968     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38741084      -345271.748    -0.997
   1   1s1/2  1/2  -1   2    -109.38738962       345271.787     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75104417       -23336.899    -1.000
   1   2s1/2  1/2  -1   3      -6.75101947        23336.896     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96179290        -3543.838    -1.000
   1   2p3/2 -1/2  -2   4      -3.96178278        -1182.209    -0.332
   1   2p1/2 -1/2   1   5      -3.99409463        -6004.200     0.332
   1   2p3/2  1/2  -2   3      -3.96177266         1180.354     0.334
   1   2p1/2  1/2   1   3      -3.99410474         6006.052    -0.334
   1   2p3/2  3/2  -2   3      -3.96176255         3543.842     1.000
                                                      0.000     0.000

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


          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    -355.62059218     -1761356.231    -0.992
   2   1s1/2  1/2  -1   2    -355.62057911      1761356.306     0.992
                                                      0.076    -0.000

   2   2s1/2 -1/2  -1   8     -38.13077614      -154129.937    -0.999
   2   2s1/2  1/2  -1   3     -38.13040364       154131.916     0.999
                                                      1.979    -0.000

   2   2p3/2 -3/2  -2  10     -31.26365475       -25846.534    -0.998
   2   2p3/2 -1/2  -2   3     -31.26355487        -8620.682    -0.332
   2   2p1/2 -1/2   1   5     -31.68646113       -45063.561     0.331
   2   2p3/2  1/2  -2   3     -31.26345504         8610.462     0.333
   2   2p1/2  1/2   1   3     -31.68655911        45073.443    -0.333
   2   2p3/2  3/2  -2   3     -31.26335525        25846.868     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36845443       -21220.769    -1.000
   2   3s1/2  1/2  -1   3      -3.36735082        21220.554     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63655327        -2966.231    -1.000
   2   3p3/2 -1/2  -2   4      -1.63618215        -1008.355    -0.313
   2   3p1/2 -1/2   1   5      -1.68391982        -5167.209     0.313
   2   3p3/2  1/2  -2   3      -1.63581671          970.374     0.353
   2   3p1/2  1/2   1   3      -1.68428564         5205.231    -0.353
   2   3p3/2  3/2  -2   3      -1.63545671         2966.179     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.825
                                      (S)             1.839
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000964

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03037354     -2023733.966    -0.991
   3   1s1/2  1/2  -1   2    -392.03035851      2023734.182     0.991
                                                      0.216    -0.000

   3   2s1/2 -1/2  -1   7     -42.98582879      -180155.497    -0.998
   3   2s1/2  1/2  -1   3     -42.98448060       180162.885     0.998
                                                      7.388    -0.000

   3   2p3/2 -3/2  -2   9     -35.58981770       -30275.750    -0.998
   3   2p3/2 -1/2  -2   3     -35.58946234       -10109.482    -0.331
   3   2p1/2 -1/2   1   5     -36.10940959       -52997.234     0.330
   3   2p3/2  1/2  -2   3     -35.58910746        10074.871     0.335
   3   2p1/2  1/2   1   3     -36.10975716        53030.580    -0.334
   3   2p3/2  3/2  -2   3     -35.58875304        30276.999     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93345309       -25388.666    -1.000
   3   3s1/2  1/2  -1   3      -3.92993714        25386.413     1.000
                                                     -2.253     0.000

   3   3p3/2 -3/2  -2  14      -2.01587884        -3599.337    -1.000
   3   3p3/2 -1/2  -2   4      -2.01468657        -1261.130    -0.282
   3   3p1/2 -1/2   1   5      -2.07504972        -6260.178     0.282
   3   3p3/2  1/2  -2   4      -2.01353974         1147.520     0.382
   3   3p1/2  1/2   1   4      -2.07619984         6374.295    -0.382
   3   3p3/2  3/2  -2   3      -2.01243353         3598.816     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.322
                                      (S)             5.351
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001096

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20503406     -2312160.325    -0.990
   4   1s1/2  1/2  -1   2    -430.20501220      2312160.556     0.990
                                                      0.232    -0.000

   4   2s1/2 -1/2  -1   7     -48.05021892      -209107.689    -0.998
   4   2s1/2  1/2  -1   3     -48.04906009       209114.026     0.998
                                                      6.338    -0.000

   4   2p3/2 -3/2  -2   9     -40.10481646       -35186.367    -0.998
   4   2p3/2 -1/2  -2   3     -40.10451146       -11743.186    -0.331
   4   2p1/2 -1/2   1   5     -40.73781067       -61870.063     0.330
   4   2p3/2  1/2  -2   3     -40.10420673        11714.808     0.334
   4   2p1/2  1/2   1   3     -40.73810884        61897.356    -0.333
   4   2p3/2  3/2  -2   3     -40.10390230        35187.436     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49007861       -29940.821    -1.000
   4   3s1/2  1/2  -1   3      -4.48731380        29938.482     1.000
                                                     -2.339     0.000

   4   3p3/2 -3/2  -2  14      -2.38307994        -4284.589    -1.000
   4   3p3/2 -1/2  -2   4      -2.38215703        -1472.815    -0.301
   4   3p1/2 -1/2   1   5      -2.45800253        -7517.232     0.301
   4   3p3/2  1/2  -2   4      -2.38125613         1387.787     0.364
   4   3p1/2  1/2   1   4      -2.45890680         7602.776    -0.364
   4   3p3/2  3/2  -2   3      -2.38037572         4284.070     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      4.211
                                      (S)             4.230
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000382

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41326849      -345275.711    -0.997
   5   1s1/2  1/2  -1   2    -109.41326704       345275.741     0.997
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1  12      -6.77017191       -23351.138    -1.000
   5   2s1/2  1/2  -1   2      -6.77016603        23351.162     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98110900        -3547.248    -1.000
   5   2p3/2 -1/2  -2   3      -3.98110621        -1182.673    -0.333
   5   2p1/2 -1/2   1   5      -4.01345883        -6010.595     0.333
   5   2p3/2  1/2  -2   3      -3.98110342         1182.162     0.333
   5   2p1/2  1/2   1   3      -4.01346160         6011.099    -0.333
   5   2p3/2  3/2  -2   2      -3.98110062         3547.255     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:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64912473     -1761354.215    -0.992
   6   1s1/2  1/2  -1   2    -355.64911500      1761354.279     0.992
                                                      0.064    -0.000

   6   2s1/2 -1/2  -1   8     -38.16165620      -154128.854    -0.999
   6   2s1/2  1/2  -1   3     -38.16145953       154129.894     0.999
                                                      1.040    -0.000

   6   2p3/2 -3/2  -2  10     -31.29429488       -25845.932    -0.998
   6   2p3/2 -1/2  -2   3     -31.29424168        -8618.064    -0.332
   6   2p1/2 -1/2   1   5     -31.71718061       -45064.658     0.332
   6   2p3/2  1/2  -2   3     -31.29418849         8612.618     0.333
   6   2p1/2  1/2   1   3     -31.71723284        45069.927    -0.332
   6   2p3/2  3/2  -2   3     -31.29413531        25846.107     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39250533       -21258.603    -1.000
   6   3s1/2  1/2  -1   3      -3.39191112        21258.551     1.000
                                                     -0.052     0.000

   6   3p3/2 -3/2  -2  15      -1.65861839        -2974.993    -1.000
   6   3p3/2 -1/2  -2   4      -1.65841792        -1002.168    -0.322
   6   3p1/2 -1/2   1   5      -1.70649413        -5191.323     0.322
   6   3p3/2  1/2  -2   3      -1.65821910          981.531     0.344
   6   3p1/2  1/2   1   3      -1.70669299         5211.955    -0.344
   6   3p3/2  3/2  -2   3      -1.65802190         2974.993     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.044
                                      (S)             1.052
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05678556     -2023734.193    -0.991
   7   1s1/2  1/2  -1   2    -392.05677961      2023734.326     0.991
                                                      0.133    -0.000

   7   2s1/2 -1/2  -1   7     -43.01274922      -180156.755    -0.998
   7   2s1/2  1/2  -1   3     -43.01196123       180161.108     0.998
                                                      4.354    -0.000

   7   2p3/2 -3/2  -2   9     -35.61669564       -30275.788    -0.998
   7   2p3/2 -1/2  -2   3     -35.61648835       -10102.170    -0.332
   7   2p1/2 -1/2   1   5     -36.13657658       -53003.816     0.331
   7   2p3/2  1/2  -2   3     -35.61628122        10081.969     0.334
   7   2p1/2  1/2   1   3     -36.13677940        53023.272    -0.333
   7   2p3/2  3/2  -2   3     -35.61607425        30276.523     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95566515       -25416.483    -1.000
   7   3s1/2  1/2  -1   3      -3.95361294        25415.085     1.000
                                                     -1.398     0.000

   7   3p3/2 -3/2  -2  14      -2.03673602        -3606.150    -1.000
   7   3p3/2 -1/2  -2   4      -2.03605083        -1236.691    -0.304
   7   3p1/2 -1/2   1   5      -2.09697706        -6298.779     0.304
   7   3p3/2  1/2  -2   4      -2.03538075         1170.457     0.362
   7   3p1/2  1/2   1   4      -2.09764910         6365.319    -0.362
   7   3p3/2  3/2  -2   3      -2.03472483         3605.838     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.073
                                      (S)             3.089
  *********************************************************


          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    -430.22146693     -2312164.141    -0.990
   8   1s1/2  1/2  -1   2    -430.22149843      2312162.987     0.990
                                                     -1.153     0.000

   8   2s1/2 -1/2  -1   7     -48.06149855      -209131.947    -0.998
   8   2s1/2  1/2  -1   3     -48.06861552       209092.282     0.998
                                                    -39.665     0.000

   8   2p3/2 -3/2  -2   9     -40.11706056       -35190.588    -0.998
   8   2p3/2 -1/2  -2   4     -40.11890776       -11643.697    -0.340
   8   2p1/2 -1/2   1   5     -40.75437344       -61966.318     0.339
   8   2p3/2  1/2  -2   3     -40.12076552        11816.699     0.325
   8   2p1/2  1/2   1   3     -40.75255685        61800.116    -0.324
   8   2p3/2  3/2  -2   3     -40.12263400        35183.889     0.998
                                                      0.101     0.000

   8   3s1/2 -1/2  -1  11      -4.49433735       -29944.539    -1.000
   8   3s1/2  1/2  -1   3      -4.51100306        29962.051     1.000
                                                     17.512    -0.000

   8   3p3/2 -3/2  -2  14      -2.38687496        -4286.065    -1.000
   8   3p3/2 -1/2  -2   4      -2.39156528        -1247.251    -0.500
   8   3p1/2 -1/2   1   5      -2.47517198        -7752.545     0.500
   8   3p3/2  1/2  -2   4      -2.39685621         1764.610     0.128
   8   3p1/2  1/2   1   4      -2.46985585         7231.226    -0.128
   8   3p3/2  3/2  -2   3      -2.40306170         4290.026     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -23.206
                                      (S)           -23.307
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001503


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330546435
                  INT       -0.0330546435     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001745357
                  INT       -0.0001745357     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000041471
                  INT        0.0000041471     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190414303
                  INT       -0.0190414303     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012650627
                  INT       -0.0012650627     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000869733
                  INT       -0.0000869733     RAT   1.0000000000
 IT   3  charge   DNS        0.0056041905
                  INT        0.0056041905     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035697315
                  INT       -0.0035697315     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000608906
                  INT        0.0000608906     RAT   1.0000000000
 IT   4  charge   DNS        0.0165180470
                  INT        0.0165180470     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032594352
                  INT       -0.0032594352     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000092767
                  INT        0.0000092767     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332726406
                  INT       -0.0332726406     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002446299
                  INT       -0.0002446299     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000022267
                  INT       -0.0000022267     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523733032
                  INT       -0.0523733032     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010020721
                  INT       -0.0010020721     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000039742
                  INT        0.0000039742     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486505967
                  INT       -0.0486505967     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007986972
                  INT       -0.0007986972     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000366201
                  INT       -0.0000366201     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346102681
                  INT       -0.0346102681     RAT   1.0000000000
 IT   8  spin     DNS        0.0055171272
                  INT        0.0055171272     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004345085
                  INT       -0.0004345085     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0002139117
 <SCF>:     TOTDOSEF    28.9680113755  TOTDOSEFX   28.9680113755

 <CHRDNS>:  TOTNOS       9.0002139117  DQ           0.0002139117
 <CHRDNS>:  TOTDOS      28.9680113755  TOTDOSX     28.9680113755


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00021391 els.
 E_F CORRECTION     -0.00000738
 NEW FERMI ENERGY    0.69989009


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0020  -0.0004  -0.00000  0.00000    -1.22 s      0.04
  p    1.4786   1.5335    0.0209  -0.0014   0.00054 -0.00001     0.00 ns     0.00
  d    1.4089   0.3188    0.0309   0.0006  -0.00149 -0.00002    -0.01 cor    0.04
  f    0.3644   0.0596    0.0063   0.0005  -0.00037  0.00001   -0.01
 sum   3.3663   2.9642    0.0601  -0.0008  -0.00132 -0.00003    -1.23 v+c   -1.20
 E_band         1.28635330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0016  -0.0006  -0.00000  0.00000    -3.24 s      1.84
  p    2.5349   0.6582   -0.0166  -0.0014   0.00027 -0.00004    -0.03 ns    -0.01
  d   17.5620   2.6067   -0.6241  -0.0164   0.03584 -0.00024    -0.00 cor    1.83
  f    0.3687   0.0666    0.0061   0.0004  -0.00028  0.00001   -0.01
 sum  20.6143   3.8951   -0.6330  -0.0180   0.03583 -0.00027    -3.28 v+c   -1.46
 E_band         2.22558805 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0018  -0.0010  -0.00000  0.00000    -5.53 s      5.35
  p    2.3449   0.7245   -0.0056  -0.0021   0.00036 -0.00003    -0.01 ns    -0.03
  d   17.1253   3.5931   -0.1968  -0.0512   0.01211  0.00073     0.38 cor    5.32
  f    0.3561   0.0633    0.0059   0.0004  -0.00029  0.00001   -0.01
 sum  19.9703   4.9876   -0.1947  -0.0540   0.01218  0.00072    -5.17 v+c    0.15
 E_band         2.87458100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0018  -0.0009  -0.00000  0.00000    -4.74 s      4.23
  p    2.2745   0.7668   -0.0024  -0.0019   0.00041 -0.00003    -0.01 ns    -0.02
  d   15.1095   4.5978    0.1357  -0.0502  -0.00086  0.00043     0.37 cor    4.21
  f    0.3437   0.0604    0.0059   0.0004  -0.00028  0.00001   -0.01
 sum  17.8710   6.0657    0.1409  -0.0526  -0.00073  0.00041    -4.39 v+c   -0.17
 E_band         3.50535454 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0391    0.0072   0.0002  -0.00000 -0.00000     0.89 s      0.05
  p    1.4084   1.5386    0.0203  -0.0007  -0.00019  0.00001     0.01 ns     0.00
  d    1.8660   0.3740   -0.0137  -0.0014   0.00055 -0.00002     0.01 cor    0.05
  f    0.3208   0.0630   -0.0012  -0.0004  -0.00006 -0.00000    0.01
 sum   3.8360   3.0147    0.0126  -0.0023   0.00030 -0.00002     0.92 v+c    0.97
 E_band         1.26224228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2073   0.5509    0.0058  -0.0003  -0.00000  0.00000    -1.34 s      1.05
  p    1.9009   0.7294    0.0082  -0.0017  -0.00028  0.00001     0.02 ns    -0.01
  d   11.3479   2.5898    0.2042  -0.0066  -0.00772  0.00007     0.03 cor    1.04
  f    0.3504   0.0690   -0.0008  -0.0004  -0.00007 -0.00001    0.01
 sum  13.8065   3.9391    0.2174  -0.0090  -0.00807  0.00007    -1.28 v+c   -0.24
 E_band         2.15846521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2105   0.5914    0.0060  -0.0005  -0.00000  0.00000    -2.35 s      3.09
  p    1.8141   0.7871    0.0115  -0.0019  -0.00030  0.00001     0.03 ns    -0.02
  d   16.3489   3.5850    0.3469  -0.0179  -0.01290  0.00016     0.11 cor    3.07
  f    0.3364   0.0659   -0.0010  -0.0004  -0.00006 -0.00001    0.00
 sum  18.7100   5.0295    0.3634  -0.0207  -0.01327  0.00017    -2.21 v+c    0.86
 E_band         2.80027499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0059   0.0022  -0.00000 -0.00000    12.98 s    -23.31
  p    1.8022   0.8184    0.0078   0.0021  -0.00022 -0.00002    -0.05 ns     0.10
  d   21.2987   4.6082    0.7222   0.2297   0.07778 -0.00336    -2.26 cor  -23.21
  f    0.3230   0.0630   -0.0006  -0.0003  -0.00006 -0.00000    0.00
 sum  23.6407   6.1096    0.7354   0.2337   0.07750 -0.00338    10.67 v+c  -12.54
 E_band         3.45146430 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9680   9.0000             0.0164           -0.00047
 E_band         4.88189430 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964245655699269     
 <SCF>:   QEL    21.895088699783198     
 <SCF>:   QEL    22.987624523584177     
 <SCF>:   QEL    24.065666356221509     
 <SCF>:   QEL    13.014679453448107     
 <SCF>:   QEL    21.939094035600693     
 <SCF>:   QEL    23.029472034896770     
 <SCF>:   QEL    24.109635149142445     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96425  -0.03575   0.00000    1  -0.00834   0.00584
       2   721  22  21.89509  -0.10491   0.00000    1  -0.00834   0.00584
       3   721  23  22.98762  -0.01238  -0.00000    1  -0.00834   0.00584
       4   721  24  24.06567   0.06567  -0.00000    1  -0.00834   0.00584
       5   721  13  13.01468   0.01468   0.00000    2   0.00834  -0.00584
       6   721  22  21.93909  -0.06091   0.00000    2   0.00834  -0.00584
       7   721  23  23.02947   0.02947   0.00000    2   0.00834  -0.00584
       8   721  24  24.10964   0.10964   0.00000    2   0.00834  -0.00584

     total energy       -3090.30328125

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750960
 *******************************************************************************

     rms-error for type  1:  V =  9.5283D-04     B =  4.8712D-04
     rms-error for type  2:  V =  5.2975D-04     B =  1.2065D-03
     rms-error for type  3:  V =  8.3103D-04     B =  1.1741D-03
     rms-error for type  4:  V =  1.3056D-03     B =  9.6134D-04
     rms-error for type  5:  V =  1.0707D-03     B =  2.1978D-04
     rms-error for type  6:  V =  2.6678D-04     B =  1.2537D-03
     rms-error for type  7:  V =  7.3258D-04     B =  2.8567D-03
     rms-error for type  8:  V =  1.8598D-03     B =  5.0369D-04
     iter.  32     average:  V =  1.8598D-03     B =  2.8567D-03

     execution time for last iteration        13.371 sec


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


 *******************************************************************************
  32 ERR 0.186E-02 0.286E-02 EF  0.69989 -0.00001 D  28.968 M   0.0164  -0.0005
     ETOT      -3090.30328125    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387373     2     2    core     -
          Al     1  13   2  s  1/2      -6.751009     2     4    core     -
          Al     1  13   2  p  1/2      -3.994077
          Al     1  13   2  p  3/2      -3.961756     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620497     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130532     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686448
          Ti     2  22   2  p  3/2     -31.263443     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.030308     2     2    core     -
          V      3  23   2  s  1/2     -42.985113     2     4    core     -
          V      3  23   2  p  1/2     -36.109539
          V      3  23   2  p  3/2     -35.589242     6    10    core     -
          V      3  23   3  s  1/2      -3.931684     2    12    core     -
          V      3  23   3  p  1/2      -2.075572
          V      3  23   3  p  3/2      -2.014147     6    18    core     -

          Cr     4  24   1  s  1/2    -430.205052     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049665     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737986
          Cr     4  24   2  p  3/2     -40.104385     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488695     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458431
          Cr     4  24   3  p  3/2      -2.381725     6    18    core     -

          Al     5  13   1  s  1/2    -109.413251     2     2    core     -
          Al     5  13   2  s  1/2      -6.770145     2     4    core     -
          Al     5  13   2  p  1/2      -4.013438
          Al     5  13   2  p  3/2      -3.981083     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649071     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161527     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717174
          Ti     6  22   2  p  3/2     -31.294182     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658310     6    18    core     -

          V      7  23   1  s  1/2    -392.056754     2     2    core     -
          V      7  23   2  s  1/2     -43.012337     2     4    core     -
          V      7  23   2  p  1/2     -36.136658
          V      7  23   2  p  3/2     -35.616365     6    10    core     -
          V      7  23   3  s  1/2      -3.954630     2    12    core     -
          V      7  23   3  p  1/2      -2.097290
          V      7  23   3  p  3/2      -2.035722     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221498     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065075     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753473
          Cr     8  24   2  p  3/2     -40.119865     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502666     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471751
          Cr     8  24   3  p  3/2      -2.394962     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38738450      -345271.723    -0.997
   1   1s1/2  1/2  -1   2    -109.38736186       345271.765     0.997
                                                      0.041    -0.000

   1   2s1/2 -1/2  -1  12      -6.75102174       -23336.899    -1.000
   1   2s1/2  1/2  -1   3      -6.75099530        23336.896     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96177178        -3543.838    -1.000
   1   2p3/2 -1/2  -2   4      -3.96176095        -1182.273    -0.332
   1   2p1/2 -1/2   1   5      -3.99407210        -6004.135     0.332
   1   2p3/2  1/2  -2   3      -3.96175014         1180.289     0.334
   1   2p1/2  1/2   1   3      -3.99408291         6006.115    -0.334
   1   2p3/2  3/2  -2   3      -3.96173933         3543.842     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    -355.62050407     -1761356.191    -0.992
   2   1s1/2  1/2  -1   2    -355.62049083      1761356.265     0.992
                                                      0.074    -0.000

   2   2s1/2 -1/2  -1   8     -38.13071704      -154129.866    -0.999
   2   2s1/2  1/2  -1   3     -38.13034597       154131.836     0.999
                                                      1.970    -0.000

   2   2p3/2 -3/2  -2  10     -31.26359227       -25846.519    -0.998
   2   2p3/2 -1/2  -2   3     -31.26349276        -8620.658    -0.332
   2   2p1/2 -1/2   1   5     -31.68639912       -45063.553     0.331
   2   2p3/2  1/2  -2   3     -31.26339331         8610.476     0.333
   2   2p1/2  1/2   1   3     -31.68649673        45073.398    -0.333
   2   2p3/2  3/2  -2   3     -31.26329389        25846.852     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36843779       -21220.680    -1.000
   2   3s1/2  1/2  -1   3      -3.36733891        21220.465     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.63653941        -2966.212    -1.000
   2   3p3/2 -1/2  -2   4      -1.63616991        -1008.261    -0.313
   2   3p1/2 -1/2   1   5      -1.68390873        -5167.263     0.313
   2   3p3/2  1/2  -2   3      -1.63580604          970.444     0.353
   2   3p1/2  1/2   1   3      -1.68427298         5205.122    -0.353
   2   3p3/2  3/2  -2   3      -1.63544757         2966.160     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.815
                                      (S)             1.829
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000960

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03031537     -2023733.940    -0.991
   3   1s1/2  1/2  -1   2    -392.03029996      2023734.155     0.991
                                                      0.215    -0.000

   3   2s1/2 -1/2  -1   7     -42.98578366      -180155.467    -0.998
   3   2s1/2  1/2  -1   3     -42.98444262       180162.813     0.998
                                                      7.345    -0.000

   3   2p3/2 -3/2  -2   9     -35.58977132       -30275.744    -0.998
   3   2p3/2 -1/2  -2   3     -35.58941780       -10109.389    -0.331
   3   2p1/2 -1/2   1   5     -36.10936666       -52997.304     0.330
   3   2p3/2  1/2  -2   3     -35.58906475        10074.957     0.334
   3   2p1/2  1/2   1   3     -36.10971244        53030.478    -0.334
   3   2p3/2  3/2  -2   3     -35.58871216        30276.986     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343265       -25388.593    -1.000
   3   3s1/2  1/2  -1   3      -3.92993545        25386.356     1.000
                                                     -2.237     0.000

   3   3p3/2 -3/2  -2  14      -2.01586050        -3599.321    -1.000
   3   3p3/2 -1/2  -2   4      -2.01467476        -1260.775    -0.282
   3   3p1/2 -1/2   1   5      -2.07504281        -6260.505     0.282
   3   3p3/2  1/2  -2   4      -2.01353397         1147.768     0.381
   3   3p1/2  1/2   1   4      -2.07618687         6374.017    -0.381
   3   3p3/2  3/2  -2   3      -2.01243339         3598.804     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.294
                                      (S)             5.323
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001091

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20506266     -2312160.340    -0.990
   4   1s1/2  1/2  -1   2    -430.20504101      2312160.544     0.990
                                                      0.204    -0.000

   4   2s1/2 -1/2  -1   7     -48.05015853      -209108.184    -0.998
   4   2s1/2  1/2  -1   3     -48.04917137       209113.560     0.998
                                                      5.376    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477538       -35186.451    -0.998
   4   2p3/2 -1/2  -2   3     -40.10451520       -11741.096    -0.332
   4   2p1/2 -1/2   1   5     -40.73785857       -61872.077     0.331
   4   2p3/2  1/2  -2   3     -40.10425523        11716.884     0.334
   4   2p1/2  1/2   1   3     -40.73811299        61895.368    -0.333
   4   2p3/2  3/2  -2   3     -40.10399547        35187.358     0.998
                                                     -0.014    -0.000

   4   3s1/2 -1/2  -1  11      -4.48987532       -29940.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48751413        29938.782     1.000
                                                     -1.918     0.000

   4   3p3/2 -3/2  -2  14      -2.38288092        -4284.559    -1.000
   4   3p3/2 -1/2  -2   4      -2.38209452        -1466.061    -0.306
   4   3p1/2 -1/2   1   5      -2.45805970        -7524.069     0.306
   4   3p3/2  1/2  -2   4      -2.38132412         1393.374     0.360
   4   3p1/2  1/2   1   4      -2.45883286         7597.177    -0.359
   4   3p3/2  3/2  -2   3      -2.38056879         4284.134     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      3.646
                                      (S)             3.663
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000336

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41325228      -345275.693    -0.997
   5   1s1/2  1/2  -1   2    -109.41324910       345275.725     0.997
                                                      0.033    -0.000

   5   2s1/2 -1/2  -1  12      -6.77014908       -23351.150    -1.000
   5   2s1/2  1/2  -1   2      -6.77014122        23351.174     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98108822        -3547.250    -1.000
   5   2p3/2 -1/2  -2   3      -3.98108464        -1182.746    -0.333
   5   2p1/2 -1/2   1   5      -4.01343650        -6010.527     0.333
   5   2p3/2  1/2  -2   3      -3.98108106         1182.090     0.333
   5   2p1/2  1/2   1   3      -4.01344006         6011.176    -0.333
   5   2p3/2  3/2  -2   2      -3.98107748         3547.257     1.000
                                                      0.000     0.000

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


          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    -355.64907631     -1761354.185    -0.992
   6   1s1/2  1/2  -1   2    -355.64906632      1761354.249     0.992
                                                      0.064    -0.000

   6   2s1/2 -1/2  -1   8     -38.16162871      -154128.794    -0.999
   6   2s1/2  1/2  -1   3     -38.16142494       154129.871     0.999
                                                      1.077    -0.000

   6   2p3/2 -3/2  -2  10     -31.29426481       -25845.920    -0.998
   6   2p3/2 -1/2  -2   3     -31.29420971        -8618.158    -0.332
   6   2p1/2 -1/2   1   5     -31.71714661       -45064.549     0.332
   6   2p3/2  1/2  -2   3     -31.29415463         8612.519     0.333
   6   2p1/2  1/2   1   3     -31.71720070        45070.006    -0.332
   6   2p3/2  3/2  -2   3     -31.29409956        25846.102     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39250371       -21258.573    -1.000
   6   3s1/2  1/2  -1   3      -3.39188906        21258.515     1.000
                                                     -0.057     0.000

   6   3p3/2 -3/2  -2  15      -1.65861792        -2974.986    -1.000
   6   3p3/2 -1/2  -2   4      -1.65841060        -1002.527    -0.322
   6   3p1/2 -1/2   1   5      -1.70648017        -5190.947     0.322
   6   3p3/2  1/2  -2   3      -1.65820506          981.192     0.345
   6   3p1/2  1/2   1   3      -1.70668577         5212.278    -0.344
   6   3p3/2  3/2  -2   3      -1.65800124         2974.984     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.076
                                      (S)             1.084
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000564

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05675684     -2023734.170    -0.991
   7   1s1/2  1/2  -1   2    -392.05675034      2023734.304     0.991
                                                      0.134    -0.000

   7   2s1/2 -1/2  -1   7     -43.01273413      -180156.710    -0.998
   7   2s1/2  1/2  -1   3     -43.01193896       180161.099     0.998
                                                      4.389    -0.000

   7   2p3/2 -3/2  -2   9     -35.61667883       -30275.780    -0.998
   7   2p3/2 -1/2  -2   3     -35.61646959       -10102.263    -0.332
   7   2p1/2 -1/2   1   5     -36.13655580       -53003.715     0.331
   7   2p3/2  1/2  -2   3     -35.61626052        10081.873     0.334
   7   2p1/2  1/2   1   3     -36.13676053        53023.354    -0.333
   7   2p3/2  3/2  -2   3     -35.61605161        30276.521     0.998
                                                     -0.010    -0.000

   7   3s1/2 -1/2  -1  10      -3.95566579       -25416.476    -1.000
   7   3s1/2  1/2  -1   3      -3.95359506        25415.071     1.000
                                                     -1.405     0.000

   7   3p3/2 -3/2  -2  14      -2.03673702        -3606.147    -1.000
   7   3p3/2 -1/2  -2   4      -2.03604546        -1237.020    -0.303
   7   3p1/2 -1/2   1   5      -2.09696608        -6298.443     0.303
   7   3p3/2  1/2  -2   4      -2.03536929         1170.184     0.362
   7   3p1/2  1/2   1   4      -2.09764422         6365.587    -0.362
   7   3p3/2  3/2  -2   3      -2.03470753         3605.834     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.103
                                      (S)             3.119
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000563

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22148217     -2312164.139    -0.990
   8   1s1/2  1/2  -1   2    -430.22151360      2312162.972     0.990
                                                     -1.167     0.000

   8   2s1/2 -1/2  -1   7     -48.06147498      -209132.184    -0.998
   8   2s1/2  1/2  -1   3     -48.06867606       209092.048     0.998
                                                    -40.136     0.000

   8   2p3/2 -3/2  -2   9     -40.11704603       -35190.627    -0.998
   8   2p3/2 -1/2  -2   4     -40.11891490       -11642.703    -0.340
   8   2p1/2 -1/2   1   5     -40.75440273       -61967.271     0.339
   8   2p3/2  1/2  -2   3     -40.12079456        11817.746     0.325
   8   2p1/2  1/2   1   3     -40.75256473        61799.109    -0.324
   8   2p3/2  3/2  -2   3     -40.12268521        35183.849     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423415       -29944.525    -1.000
   8   3s1/2  1/2  -1   3      -4.51109784        29962.237     1.000
                                                     17.713    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677301        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39151133        -1245.871    -0.502
   8   3p1/2 -1/2   1   5      -2.47521500        -7753.981     0.501
   8   3p3/2  1/2  -2   4      -2.39686273         1769.575     0.126
   8   3p1/2  1/2   1   4      -2.46983812         7226.272    -0.126
   8   3p3/2  3/2  -2   3      -2.40315229         4290.065     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -23.488
                                      (S)           -23.591
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001521


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330510611
                  INT       -0.0330510611     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001833512
                  INT       -0.0001833512     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000042386
                  INT        0.0000042386     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190629267
                  INT       -0.0190629267     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012475103
                  INT       -0.0012475103     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000911523
                  INT       -0.0000911523     RAT   1.0000000000
 IT   3  charge   DNS        0.0055975213
                  INT        0.0055975213     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035678898
                  INT       -0.0035678898     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000587203
                  INT        0.0000587203     RAT   1.0000000000
 IT   4  charge   DNS        0.0165327415
                  INT        0.0165327415     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032796186
                  INT       -0.0032796186     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000118656
                  INT        0.0000118656     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332713201
                  INT       -0.0332713201     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002490727
                  INT       -0.0002490727     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000025114
                  INT       -0.0000025114     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523650634
                  INT       -0.0523650634     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010358839
                  INT       -0.0010358839     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000028549
                  INT        0.0000028549     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486372575
                  INT       -0.0486372575     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008696643
                  INT       -0.0008696643     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000365420
                  INT       -0.0000365420     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345932195
                  INT       -0.0345932195     RAT   1.0000000000
 IT   8  spin     DNS        0.0054738899
                  INT        0.0054738899     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004380459
                  INT       -0.0004380459     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9998917035
 <SCF>:     TOTDOSEF    28.9732248377  TOTDOSEFX   28.9732248377

 <CHRDNS>:  TOTNOS       8.9998917035  DQ          -0.0001082965
 <CHRDNS>:  TOTDOS      28.9732248377  TOTDOSX     28.9732248377


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00010830 els.
 E_F CORRECTION      0.00000374
 NEW FERMI ENERGY    0.69989383


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0020  -0.0005  -0.00000  0.00000    -1.27 s      0.04
  p    1.4791   1.5335    0.0201  -0.0015   0.00055 -0.00001     0.00 ns     0.00
  d    1.4089   0.3188    0.0306   0.0006  -0.00153 -0.00002    -0.01 cor    0.04
  f    0.3644   0.0596    0.0062   0.0005  -0.00038  0.00001   -0.01
 sum   3.3667   2.9643    0.0589  -0.0009  -0.00136 -0.00003    -1.28 v+c   -1.24
 E_band         1.28636784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0016  -0.0006  -0.00000  0.00000    -3.32 s      1.83
  p    2.5358   0.6583   -0.0192  -0.0014   0.00029 -0.00004    -0.03 ns    -0.01
  d   17.5641   2.6067   -0.6267  -0.0164   0.03604 -0.00026    -0.01 cor    1.82
  f    0.3687   0.0666    0.0060   0.0004  -0.00029  0.00001   -0.01
 sum  20.6174   3.8951   -0.6382  -0.0180   0.03604 -0.00029    -3.36 v+c   -1.55
 E_band         2.22560997 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0018  -0.0010  -0.00000  0.00000    -5.60 s      5.32
  p    2.3458   0.7245   -0.0080  -0.0022   0.00038 -0.00003    -0.01 ns    -0.03
  d   17.1303   3.5931   -0.2025  -0.0512   0.01284  0.00072     0.38 cor    5.29
  f    0.3561   0.0633    0.0058   0.0004  -0.00030  0.00001   -0.01
 sum  19.9762   4.9877   -0.2029  -0.0540   0.01291  0.00070    -5.24 v+c    0.05
 E_band         2.87460682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0018  -0.0008  -0.00000  0.00000    -4.49 s      3.66
  p    2.2754   0.7668   -0.0049  -0.0018   0.00043 -0.00003    -0.01 ns    -0.02
  d   15.1160   4.5978    0.1112  -0.0463   0.00101  0.00039     0.34 cor    3.65
  f    0.3437   0.0604    0.0058   0.0004  -0.00028  0.00001   -0.01
 sum  17.8784   6.0656    0.1139  -0.0486   0.00115  0.00037    -4.17 v+c   -0.52
 E_band         3.50537538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0391    0.0072   0.0002  -0.00000 -0.00000     0.81 s      0.06
  p    1.4087   1.5386    0.0197  -0.0008  -0.00018  0.00001     0.01 ns     0.00
  d    1.8663   0.3740   -0.0148  -0.0014   0.00046 -0.00002     0.01 cor    0.06
  f    0.3209   0.0630   -0.0014  -0.0004  -0.00008 -0.00000    0.00
 sum   3.8367   3.0147    0.0107  -0.0024   0.00020 -0.00002     0.83 v+c    0.89
 E_band         1.26225667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0057  -0.0003  -0.00000  0.00000    -1.44 s      1.08
  p    1.9015   0.7294    0.0064  -0.0017  -0.00026  0.00001     0.02 ns    -0.01
  d   11.3491   2.5898    0.1967  -0.0070  -0.00742  0.00006     0.03 cor    1.08
  f    0.3505   0.0690   -0.0011  -0.0004  -0.00009 -0.00001    0.00
 sum  13.8084   3.9391    0.2077  -0.0094  -0.00778  0.00006    -1.38 v+c   -0.31
 E_band         2.15849244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0059  -0.0005  -0.00000  0.00000    -2.46 s      3.12
  p    1.8147   0.7871    0.0098  -0.0019  -0.00028  0.00001     0.03 ns    -0.02
  d   16.3495   3.5850    0.3402  -0.0186  -0.01266  0.00016     0.11 cor    3.10
  f    0.3365   0.0659   -0.0012  -0.0004  -0.00009 -0.00001    0.00
 sum  18.7112   5.0295    0.3547  -0.0214  -0.01302  0.00017    -2.31 v+c    0.79
 E_band         2.80029656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0059   0.0022  -0.00000 -0.00000    13.05 s    -23.59
  p    1.8028   0.8184    0.0061   0.0021  -0.00020 -0.00002    -0.05 ns     0.10
  d   21.2994   4.6082    0.7246   0.2316   0.07854 -0.00339    -2.28 cor  -23.49
  f    0.3231   0.0630   -0.0008  -0.0003  -0.00008 -0.00000    0.00
 sum  23.6421   6.1096    0.7357   0.2357   0.07826 -0.00342    10.72 v+c  -12.77
 E_band         3.45144593 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9732   9.0000             0.0175           -0.00049
 E_band         4.88192791 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964254065312909     
 <SCF>:   QEL    21.895118383885166     
 <SCF>:   QEL    22.987653581138019     
 <SCF>:   QEL    24.065627815772935     
 <SCF>:   QEL    13.014689244622037     
 <SCF>:   QEL    21.939118810250640     
 <SCF>:   QEL    23.029478530809971     
 <SCF>:   QEL    24.109571826472223     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96425  -0.03575  -0.00000    1  -0.00833   0.00584
       2   721  22  21.89512  -0.10488   0.00000    1  -0.00833   0.00584
       3   721  23  22.98765  -0.01235   0.00000    1  -0.00833   0.00584
       4   721  24  24.06563   0.06563  -0.00000    1  -0.00833   0.00584
       5   721  13  13.01469   0.01469   0.00000    2   0.00833  -0.00584
       6   721  22  21.93912  -0.06088   0.00000    2   0.00833  -0.00584
       7   721  23  23.02948   0.02948  -0.00000    2   0.00833  -0.00584
       8   721  24  24.10957   0.10957  -0.00000    2   0.00833  -0.00584

     total energy       -3090.30328054

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750961
 *******************************************************************************

     rms-error for type  1:  V =  8.3886D-04     B =  4.8474D-04
     rms-error for type  2:  V =  8.2964D-04     B =  1.1481D-03
     rms-error for type  3:  V =  5.3555D-04     B =  1.1103D-03
     rms-error for type  4:  V =  7.5624D-04     B =  1.1321D-03
     rms-error for type  5:  V =  9.3032D-04     B =  2.1268D-04
     rms-error for type  6:  V =  2.2723D-04     B =  1.2221D-03
     rms-error for type  7:  V =  6.4417D-04     B =  2.7705D-03
     rms-error for type  8:  V =  9.9531D-04     B =  5.3815D-04
     iter.  33     average:  V =  9.9531D-04     B =  2.7705D-03

     execution time for last iteration        13.359 sec


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


 *******************************************************************************
  33 ERR 0.995E-03 0.277E-02 EF  0.69989  0.00000 D  28.973 M   0.0175  -0.0005
     ETOT      -3090.30328054    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387371     2     2    core     -
          Al     1  13   2  s  1/2      -6.751013     2     4    core     -
          Al     1  13   2  p  1/2      -3.994082
          Al     1  13   2  p  3/2      -3.961760     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620448     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130521     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686433
          Ti     2  22   2  p  3/2     -31.263429     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367893     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684089
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.030225     2     2    core     -
          V      3  23   2  s  1/2     -42.985080     2     4    core     -
          V      3  23   2  p  1/2     -36.109500
          V      3  23   2  p  3/2     -35.589203     6    10    core     -
          V      3  23   3  s  1/2      -3.931684     2    12    core     -
          V      3  23   3  p  1/2      -2.075572
          V      3  23   3  p  3/2      -2.014147     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204920     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049612     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737923
          Cr     4  24   2  p  3/2     -40.104323     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488695     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458431
          Cr     4  24   3  p  3/2      -2.381725     6    18    core     -

          Al     5  13   1  s  1/2    -109.413234     2     2    core     -
          Al     5  13   2  s  1/2      -6.770133     2     4    core     -
          Al     5  13   2  p  1/2      -4.013427
          Al     5  13   2  p  3/2      -3.981072     6    10    core     -

          Ti     6  22   1  s  1/2    -355.649039     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161521     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717165
          Ti     6  22   2  p  3/2     -31.294174     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392199     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706583
          Ti     6  22   3  p  3/2      -1.658312     6    18    core     -

          V      7  23   1  s  1/2    -392.056704     2     2    core     -
          V      7  23   2  s  1/2     -43.012321     2     4    core     -
          V      7  23   2  p  1/2     -36.136638
          V      7  23   2  p  3/2     -35.616346     6    10    core     -
          V      7  23   3  s  1/2      -3.954632     2    12    core     -
          V      7  23   3  p  1/2      -2.097292
          V      7  23   3  p  3/2      -2.035724     6    18    core     -

          Cr     8  24   1  s  1/2    -430.221404     2     2    core     -
          Cr     8  24   2  s  1/2     -48.065050     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753438
          Cr     8  24   2  p  3/2     -40.119832     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502672     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471756
          Cr     8  24   3  p  3/2      -2.394967     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38738222      -345271.708    -0.997
   1   1s1/2  1/2  -1   2    -109.38736070       345271.746     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75102550       -23336.901    -1.000
   1   2s1/2  1/2  -1   3      -6.75100047        23336.898     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96177565        -3543.838    -1.000
   1   2p3/2 -1/2  -2   4      -3.96176541        -1182.220    -0.332
   1   2p1/2 -1/2   1   5      -3.99407714        -6004.188     0.332
   1   2p3/2  1/2  -2   3      -3.96175518         1180.343     0.334
   1   2p1/2  1/2   1   3      -3.99408736         6006.062    -0.334
   1   2p3/2  3/2  -2   3      -3.96174495         3543.842     1.000
                                                      0.000     0.000

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


          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    -355.62045473     -1761356.136    -0.992
   2   1s1/2  1/2  -1   2    -355.62044184      1761356.209     0.992
                                                      0.073    -0.000

   2   2s1/2 -1/2  -1   8     -38.13070476      -154129.807    -0.999
   2   2s1/2  1/2  -1   3     -38.13033751       154131.758     0.999
                                                      1.951    -0.000

   2   2p3/2 -3/2  -2  10     -31.26357620       -25846.504    -0.998
   2   2p3/2 -1/2  -2   3     -31.26347775        -8620.599    -0.332
   2   2p1/2 -1/2   1   5     -31.68638484       -45063.577     0.331
   2   2p3/2  1/2  -2   3     -31.26337933         8610.524     0.333
   2   2p1/2  1/2   1   3     -31.68648142        45073.318    -0.333
   2   2p3/2  3/2  -2   3     -31.26328096        25846.834     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36843665       -21220.692    -1.000
   2   3s1/2  1/2  -1   3      -3.36734923        21220.477     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.63653740        -2966.215    -1.000
   2   3p3/2 -1/2  -2   4      -1.63617187        -1008.049    -0.313
   2   3p1/2 -1/2   1   5      -1.68391437        -5167.481     0.313
   2   3p3/2  1/2  -2   3      -1.63581186          970.632     0.353
   2   3p1/2  1/2   1   3      -1.68427476         5204.940    -0.353
   2   3p3/2  3/2  -2   3      -1.63545712         2966.163     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.795
                                      (S)             1.809
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000947

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.03023299     -2023733.871    -0.991
   3   1s1/2  1/2  -1   2    -392.03021799      2023734.085     0.991
                                                      0.214    -0.000

   3   2s1/2 -1/2  -1   7     -42.98574810      -180155.376    -0.998
   3   2s1/2  1/2  -1   3     -42.98441119       180162.701     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58973059       -30275.723    -0.998
   3   2p3/2 -1/2  -2   3     -35.58937820       -10109.326    -0.331
   3   2p1/2 -1/2   1   5     -36.10932774       -52997.318     0.330
   3   2p3/2  1/2  -2   3     -35.58902628        10075.004     0.334
   3   2p1/2  1/2   1   3     -36.10967241        53030.385    -0.334
   3   2p3/2  3/2  -2   3     -35.58867482        30276.961     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93342728       -25388.564    -1.000
   3   3s1/2  1/2  -1   3      -3.92994114        25386.330     1.000
                                                     -2.234     0.000

   3   3p3/2 -3/2  -2  14      -2.01585526        -3599.316    -1.000
   3   3p3/2 -1/2  -2   4      -2.01467349        -1260.561    -0.282
   3   3p1/2 -1/2   1   5      -2.07504458        -6260.709     0.282
   3   3p3/2  1/2  -2   4      -2.01353638         1147.920     0.381
   3   3p1/2  1/2   1   4      -2.07618496         6373.854    -0.381
   3   3p3/2  3/2  -2   3      -2.01243922         3598.799     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.276
                                      (S)             5.304
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001086

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20493101     -2312160.217    -0.990
   4   1s1/2  1/2  -1   2    -430.20490933      2312160.444     0.990
                                                      0.227    -0.000

   4   2s1/2 -1/2  -1   7     -48.05018075      -209107.590    -0.998
   4   2s1/2  1/2  -1   3     -48.04904393       209113.807     0.998
                                                      6.217    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477186       -35186.341    -0.998
   4   2p3/2 -1/2  -2   3     -40.10447263       -11742.905    -0.331
   4   2p1/2 -1/2   1   5     -40.73777681       -61870.260     0.330
   4   2p3/2  1/2  -2   3     -40.10417368        11715.064     0.334
   4   2p1/2  1/2   1   3     -40.73806934        61897.036    -0.333
   4   2p3/2  3/2  -2   3     -40.10387500        35187.390     0.998
                                                     -0.016    -0.000

   4   3s1/2 -1/2  -1  11      -4.49005041       -29940.854    -1.000
   4   3s1/2  1/2  -1   3      -4.48733984        29938.547     1.000
                                                     -2.308     0.000

   4   3p3/2 -3/2  -2  14      -2.38305067        -4284.595    -1.000
   4   3p3/2 -1/2  -2   4      -2.38214644        -1471.891    -0.302
   4   3p1/2 -1/2   1   5      -2.45800825        -7518.179     0.302
   4   3p3/2  1/2  -2   4      -2.38126333         1388.546     0.363
   4   3p1/2  1/2   1   4      -2.45889468         7602.033    -0.363
   4   3p3/2  3/2  -2   3      -2.38039993         4284.082     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      4.118
                                      (S)             4.136
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000373

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41323445      -345275.678    -0.997
   5   1s1/2  1/2  -1   2    -109.41323275       345275.708     0.997
                                                      0.031    -0.000

   5   2s1/2 -1/2  -1  12      -6.77013654       -23351.151    -1.000
   5   2s1/2  1/2  -1   2      -6.77013038        23351.175     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98107594        -3547.250    -1.000
   5   2p3/2 -1/2  -2   3      -3.98107305        -1182.683    -0.333
   5   2p1/2 -1/2   1   5      -4.01342558        -6010.589     0.333
   5   2p3/2  1/2  -2   3      -3.98107015         1182.153     0.333
   5   2p1/2  1/2   1   3      -4.01342846         6011.112    -0.333
   5   2p3/2  3/2  -2   2      -3.98106726         3547.257     1.000
                                                      0.000     0.000

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


          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    -355.64904371     -1761354.144    -0.992
   6   1s1/2  1/2  -1   2    -355.64903379      1761354.207     0.992
                                                      0.063    -0.000

   6   2s1/2 -1/2  -1   8     -38.16161673      -154128.783    -0.999
   6   2s1/2  1/2  -1   3     -38.16142598       154129.789     0.999
                                                      1.006    -0.000

   6   2p3/2 -3/2  -2  10     -31.29425141       -25845.916    -0.998
   6   2p3/2 -1/2  -2   3     -31.29419974        -8617.979    -0.332
   6   2p1/2 -1/2   1   5     -31.71713984       -45064.700     0.332
   6   2p3/2  1/2  -2   3     -31.29414809         8612.691     0.333
   6   2p1/2  1/2   1   3     -31.71719056        45069.818    -0.332
   6   2p3/2  3/2  -2   3     -31.29409645        25846.085     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.39248712       -21258.579    -1.000
   6   3s1/2  1/2  -1   3      -3.39191080        21258.531     1.000
                                                     -0.048     0.000

   6   3p3/2 -3/2  -2  15      -1.65860109        -2974.987    -1.000
   6   3p3/2 -1/2  -2   4      -1.65840662        -1001.848    -0.323
   6   3p1/2 -1/2   1   5      -1.70648846        -5191.632     0.322
   6   3p3/2  1/2  -2   3      -1.65821372          981.826     0.344
   6   3p1/2  1/2   1   3      -1.70668141         5211.648    -0.344
   6   3p3/2  3/2  -2   3      -1.65802234         2974.987     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.014
                                      (S)             1.021
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000538

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05670743     -2023734.121    -0.991
   7   1s1/2  1/2  -1   2    -392.05670128      2023734.250     0.991
                                                      0.129    -0.000

   7   2s1/2 -1/2  -1   7     -43.01269770      -180156.757    -0.998
   7   2s1/2  1/2  -1   3     -43.01194386       180160.919     0.998
                                                      4.163    -0.000

   7   2p3/2 -3/2  -2   9     -35.61664310       -30275.784    -0.998
   7   2p3/2 -1/2  -2   3     -35.61644474       -10101.727    -0.332
   7   2p1/2 -1/2   1   5     -36.13654137       -53004.201     0.331
   7   2p3/2  1/2  -2   3     -35.61624652        10082.396     0.334
   7   2p1/2  1/2   1   3     -36.13673547        53022.820    -0.333
   7   2p3/2  3/2  -2   3     -35.61604846        30276.486     0.998
                                                     -0.009    -0.000

   7   3s1/2 -1/2  -1  10      -3.95561425       -25416.437    -1.000
   7   3s1/2  1/2  -1   3      -3.95365064        25415.103     1.000
                                                     -1.334     0.000

   7   3p3/2 -3/2  -2  14      -2.03668648        -3606.138    -1.000
   7   3p3/2 -1/2  -2   4      -2.03603139        -1235.130    -0.305
   7   3p1/2 -1/2   1   5      -2.09698395        -6300.339     0.305
   7   3p3/2  1/2  -2   4      -2.03539013         1171.750     0.361
   7   3p1/2  1/2   1   4      -2.09762708         6364.011    -0.360
   7   3p3/2  3/2  -2   3      -2.03476184         3605.841     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.943
                                      (S)             2.957
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000537

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22138828     -2312164.033    -0.990
   8   1s1/2  1/2  -1   2    -430.22141985      2312162.878     0.990
                                                     -1.155     0.000

   8   2s1/2 -1/2  -1   7     -48.06148630      -209131.834    -0.998
   8   2s1/2  1/2  -1   3     -48.06861306       209092.116     0.998
                                                    -39.718     0.000

   8   2p3/2 -3/2  -2   9     -40.11704133       -35190.560    -0.998
   8   2p3/2 -1/2  -2   4     -40.11889109       -11643.570    -0.340
   8   2p1/2 -1/2   1   5     -40.75435871       -61966.374     0.339
   8   2p3/2  1/2  -2   3     -40.12075141        11816.811     0.325
   8   2p1/2  1/2   1   3     -40.75253960        61799.941    -0.324
   8   2p3/2  3/2  -2   3     -40.12262250        35183.853     0.998
                                                      0.101     0.000

   8   3s1/2 -1/2  -1  11      -4.49432691       -29944.636    -1.000
   8   3s1/2  1/2  -1   3      -4.51101733        29962.151     1.000
                                                     17.515    -0.000

   8   3p3/2 -3/2  -2  14      -2.38686209        -4286.084    -1.000
   8   3p3/2 -1/2  -2   4      -2.39155858        -1247.079    -0.500
   8   3p1/2 -1/2   1   5      -2.47517797        -7752.757     0.500
   8   3p3/2  1/2  -2   4      -2.39685727         1765.250     0.128
   8   3p1/2  1/2   1   4      -2.46985407         7230.624    -0.128
   8   3p3/2  3/2  -2   3      -2.40307352         4290.045     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -23.256
                                      (S)           -23.358
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001507


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330528929
                  INT       -0.0330528929     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001785580
                  INT       -0.0001785580     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000042108
                  INT        0.0000042108     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190506923
                  INT       -0.0190506923     RAT   1.0000000000
 IT   2  spin     DNS       -0.0012442004
                  INT       -0.0012442004     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000890883
                  INT       -0.0000890883     RAT   1.0000000000
 IT   3  charge   DNS        0.0056032843
                  INT        0.0056032843     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035686145
                  INT       -0.0035686145     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000600667
                  INT        0.0000600667     RAT   1.0000000000
 IT   4  charge   DNS        0.0165255046
                  INT        0.0165255046     RAT   1.0000000000
 IT   4  spin     DNS       -0.0032769792
                  INT       -0.0032769792     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000095784
                  INT        0.0000095784     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332718348
                  INT       -0.0332718348     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002463268
                  INT       -0.0002463268     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000022501
                  INT       -0.0000022501     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523694384
                  INT       -0.0523694384     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010130152
                  INT       -0.0010130152     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000037795
                  INT        0.0000037795     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486435838
                  INT       -0.0486435838     RAT   1.0000000000
 IT   7  spin     DNS       -0.0008082986
                  INT       -0.0008082986     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000378093
                  INT       -0.0000378093     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346031589
                  INT       -0.0346031589     RAT   1.0000000000
 IT   8  spin     DNS        0.0054931995
                  INT        0.0054931995     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004354377
                  INT       -0.0004354377     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000463735
 <SCF>:     TOTDOSEF    28.9706180106  TOTDOSEFX   28.9706180106

 <CHRDNS>:  TOTNOS       9.0000463735  DQ           0.0000463735
 <CHRDNS>:  TOTDOS      28.9706180106  TOTDOSX     28.9706180106


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004637 els.
 E_F CORRECTION     -0.00000160
 NEW FERMI ENERGY    0.69989223


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0020  -0.0005  -0.00000  0.00000    -1.25 s      0.04
  p    1.4788   1.5335    0.0205  -0.0014   0.00054 -0.00001     0.00 ns     0.00
  d    1.4089   0.3188    0.0309   0.0006  -0.00150 -0.00002    -0.01 cor    0.04
  f    0.3644   0.0596    0.0063   0.0005  -0.00037  0.00001   -0.01
 sum   3.3665   2.9643    0.0596  -0.0008  -0.00132 -0.00003    -1.26 v+c   -1.23
 E_band         1.28636375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0016  -0.0006  -0.00000  0.00000    -3.25 s      1.81
  p    2.5354   0.6583   -0.0177  -0.0014   0.00027 -0.00004    -0.03 ns    -0.01
  d   17.5633   2.6067   -0.6284  -0.0162   0.03591 -0.00025    -0.01 cor    1.80
  f    0.3687   0.0666    0.0061   0.0004  -0.00028  0.00001   -0.01
 sum  20.6161   3.8951   -0.6385  -0.0178   0.03590 -0.00028    -3.29 v+c   -1.50
 E_band         2.22561476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0018  -0.0010  -0.00000  0.00000    -5.54 s      5.30
  p    2.3454   0.7245   -0.0067  -0.0021   0.00036 -0.00003    -0.01 ns    -0.03
  d   17.1276   3.5931   -0.2036  -0.0510   0.01243  0.00073     0.38 cor    5.28
  f    0.3561   0.0633    0.0059   0.0004  -0.00029  0.00001   -0.01
 sum  19.9731   4.9877   -0.2027  -0.0538   0.01250  0.00071    -5.18 v+c    0.10
 E_band         2.87460874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0018  -0.0009  -0.00000  0.00000    -4.72 s      4.14
  p    2.2750   0.7668   -0.0035  -0.0019   0.00041 -0.00003    -0.01 ns    -0.02
  d   15.1123   4.5978    0.1287  -0.0498  -0.00058  0.00042     0.37 cor    4.12
  f    0.3437   0.0604    0.0058   0.0004  -0.00028  0.00001   -0.01
 sum  17.8743   6.0656    0.1328  -0.0521  -0.00046  0.00040    -4.36 v+c   -0.25
 E_band         3.50535875 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0391    0.0072   0.0002  -0.00000 -0.00000     0.87 s      0.05
  p    1.4085   1.5386    0.0200  -0.0007  -0.00019  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0141  -0.0014   0.00053 -0.00002     0.01 cor    0.05
  f    0.3208   0.0630   -0.0013  -0.0004  -0.00006 -0.00000    0.01
 sum   3.8363   3.0147    0.0118  -0.0023   0.00028 -0.00002     0.89 v+c    0.95
 E_band         1.26224793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0058  -0.0003  -0.00000  0.00000    -1.35 s      1.02
  p    1.9012   0.7294    0.0075  -0.0016  -0.00028  0.00001     0.02 ns    -0.01
  d   11.3484   2.5898    0.2024  -0.0066  -0.00773  0.00006     0.03 cor    1.01
  f    0.3505   0.0690   -0.0009  -0.0004  -0.00007 -0.00001    0.01
 sum  13.8074   3.9391    0.2147  -0.0089  -0.00808  0.00006    -1.29 v+c   -0.28
 E_band         2.15847457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2105   0.5914    0.0060  -0.0005  -0.00000  0.00000    -2.30 s      2.96
  p    1.8144   0.7871    0.0107  -0.0019  -0.00029  0.00001     0.03 ns    -0.01
  d   16.3493   3.5850    0.3474  -0.0171  -0.01290  0.00014     0.10 cor    2.94
  f    0.3364   0.0659   -0.0011  -0.0004  -0.00007 -0.00001    0.00
 sum  18.7107   5.0295    0.3630  -0.0199  -0.01327  0.00015    -2.17 v+c    0.77
 E_band         2.80028874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0059   0.0022  -0.00000 -0.00000    12.98 s    -23.36
  p    1.8026   0.8184    0.0071   0.0021  -0.00022 -0.00002    -0.05 ns     0.10
  d   21.2996   4.6082    0.7231   0.2299   0.07768 -0.00336    -2.26 cor  -23.26
  f    0.3231   0.0630   -0.0007  -0.0003  -0.00006 -0.00000    0.00
 sum  23.6419   6.1096    0.7354   0.2339   0.07740 -0.00339    10.67 v+c  -12.59
 E_band         3.45145802 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9706   9.0000             0.0169           -0.00048
 E_band         4.88191468 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964259568140880     
 <SCF>:   QEL    21.895126784492223     
 <SCF>:   QEL    22.987663260681312     
 <SCF>:   QEL    24.065628338520369     
 <SCF>:   QEL    13.014676877233146     
 <SCF>:   QEL    21.939100433533749     
 <SCF>:   QEL    23.029480687659937     
 <SCF>:   QEL    24.109583357958613     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96426  -0.03574   0.00000    1  -0.00833   0.00583
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00833   0.00583
       3   721  23  22.98766  -0.01234  -0.00000    1  -0.00833   0.00583
       4   721  24  24.06563   0.06563  -0.00000    1  -0.00833   0.00583
       5   721  13  13.01468   0.01468   0.00000    2   0.00833  -0.00583
       6   721  22  21.93910  -0.06090  -0.00000    2   0.00833  -0.00583
       7   721  23  23.02948   0.02948   0.00000    2   0.00833  -0.00583
       8   721  24  24.10958   0.10958   0.00000    2   0.00833  -0.00583

     total energy       -3090.30328129

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750960
 *******************************************************************************

     rms-error for type  1:  V =  7.7817D-04     B =  4.5903D-04
     rms-error for type  2:  V =  7.7558D-04     B =  1.1446D-03
     rms-error for type  3:  V =  4.8000D-04     B =  1.0990D-03
     rms-error for type  4:  V =  6.9136D-04     B =  9.9550D-04
     rms-error for type  5:  V =  8.9506D-04     B =  2.0140D-04
     rms-error for type  6:  V =  1.5670D-04     B =  1.1695D-03
     rms-error for type  7:  V =  5.3423D-04     B =  2.7304D-03
     rms-error for type  8:  V =  1.1221D-03     B =  4.8790D-04
     iter.  34     average:  V =  1.1221D-03     B =  2.7304D-03

     execution time for last iteration        13.364 sec


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


 *******************************************************************************
  34 ERR 0.112E-02 0.273E-02 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328129    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387303     2     2    core     -
          Al     1  13   2  s  1/2      -6.750969     2     4    core     -
          Al     1  13   2  p  1/2      -3.994045
          Al     1  13   2  p  3/2      -3.961723     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620057     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130403     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686284
          Ti     2  22   2  p  3/2     -31.263282     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367900     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029645     2     2    core     -
          V      3  23   2  s  1/2     -42.984828     2     4    core     -
          V      3  23   2  p  1/2     -36.109208
          V      3  23   2  p  3/2     -35.588914     6    10    core     -
          V      3  23   3  s  1/2      -3.931667     2    12    core     -
          V      3  23   3  p  1/2      -2.075557
          V      3  23   3  p  3/2      -2.014132     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204074     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049290     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737533
          Cr     4  24   2  p  3/2     -40.103939     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488682     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458416
          Cr     4  24   3  p  3/2      -2.381711     6    18    core     -

          Al     5  13   1  s  1/2    -109.413081     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648796     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161466     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717090
          Ti     6  22   2  p  3/2     -31.294100     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392199     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056357     2     2    core     -
          V      7  23   2  s  1/2     -43.012200     2     4    core     -
          V      7  23   2  p  1/2     -36.136491
          V      7  23   2  p  3/2     -35.616200     6    10    core     -
          V      7  23   3  s  1/2      -3.954626     2    12    core     -
          V      7  23   3  p  1/2      -2.097285
          V      7  23   3  p  3/2      -2.035717     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220774     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064877     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753209
          Cr     8  24   2  p  3/2     -40.119607     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502682     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471759
          Cr     8  24   3  p  3/2      -2.394970     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38731275      -345271.556    -0.997
   1   1s1/2  1/2  -1   2    -109.38729404       345271.585     0.997
                                                      0.029    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097973       -23336.936    -1.000
   1   2s1/2  1/2  -1   3      -6.75095826        23336.931     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96173603        -3543.842    -1.000
   1   2p3/2 -1/2  -2   4      -3.96172734        -1182.079    -0.332
   1   2p1/2 -1/2   1   5      -3.99404064        -6004.337     0.332
   1   2p3/2  1/2  -2   3      -3.96171865         1180.485     0.334
   1   2p1/2  1/2   1   3      -3.99404933         6005.928    -0.334
   1   2p3/2  3/2  -2   3      -3.96170997         3543.845     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.024
  *********************************************************


          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    -355.62006262     -1761355.734    -0.992
   2   1s1/2  1/2  -1   2    -355.62005124      1761355.801     0.992
                                                      0.066    -0.000

   2   2s1/2 -1/2  -1   8     -38.13057426      -154129.365    -0.999
   2   2s1/2  1/2  -1   3     -38.13023249       154131.184     0.999
                                                      1.818    -0.000

   2   2p3/2 -3/2  -2  10     -31.26341913       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26332759        -8620.206    -0.332
   2   2p1/2 -1/2   1   5     -31.68623939       -45063.719     0.331
   2   2p3/2  1/2  -2   3     -31.26323609         8610.839     0.333
   2   2p1/2  1/2   1   3     -31.68632918        45072.775    -0.332
   2   2p3/2  3/2  -2   3     -31.26314463        25846.707     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36840475       -21220.720    -1.000
   2   3s1/2  1/2  -1   3      -3.36739479        21220.505     1.000
                                                     -0.215     0.000

   2   3p3/2 -3/2  -2  14      -1.63650234        -2966.222    -1.000
   2   3p3/2 -1/2  -2   4      -1.63616354        -1006.616    -0.315
   2   3p1/2 -1/2   1   5      -1.68393059        -5168.926     0.314
   2   3p3/2  1/2  -2   3      -1.63582948          971.899     0.352
   2   3p1/2  1/2   1   3      -1.68426503         5203.687    -0.351
   2   3p3/2  3/2  -2   3      -1.63549998         2966.169     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.656
                                      (S)             1.669
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000862

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02965160     -2023733.386    -0.991
   3   1s1/2  1/2  -1   2    -392.02963799      2023733.590     0.991
                                                      0.204    -0.000

   3   2s1/2 -1/2  -1   7     -42.98547503      -180154.791    -0.998
   3   2s1/2  1/2  -1   3     -42.98418047       180161.887     0.998
                                                      7.096    -0.000

   3   2p3/2 -3/2  -2   9     -35.58942469       -30275.588    -0.998
   3   2p3/2 -1/2  -2   3     -35.58908359       -10108.722    -0.331
   3   2p1/2 -1/2   1   5     -36.10904127       -52997.583     0.330
   3   2p3/2  1/2  -2   3     -35.58874294        10075.499     0.334
   3   2p1/2  1/2   1   3     -36.10937490        53029.591    -0.333
   3   2p3/2  3/2  -2   3     -35.58840271        30276.788     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93335371       -25388.339    -1.000
   3   3s1/2  1/2  -1   3      -3.92997992        25386.164     1.000
                                                     -2.175     0.000

   3   3p3/2 -3/2  -2  14      -2.01578461        -3599.270    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464260        -1258.424    -0.284
   3   3p1/2 -1/2   1   5      -2.07504445        -6262.769     0.284
   3   3p3/2  1/2  -2   4      -2.01354233         1149.449     0.380
   3   3p1/2  1/2   1   4      -2.07614792         6372.236    -0.380
   3   3p3/2  3/2  -2   3      -2.01247953         3598.766     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.097
                                      (S)             5.125
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001041

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20408412     -2312159.439    -0.990
   4   1s1/2  1/2  -1   2    -430.20406299      2312159.724     0.990
                                                      0.285    -0.000

   4   2s1/2 -1/2  -1   7     -48.05005792      -209105.320    -0.998
   4   2s1/2  1/2  -1   3     -48.04852123       209113.792     0.998
                                                      8.472    -0.000

   4   2p3/2 -3/2  -2   9     -40.10454339       -35185.895    -0.998
   4   2p3/2 -1/2  -2   3     -40.10413990       -11747.687    -0.331
   4   2p1/2 -1/2   1   5     -40.73733652       -61865.140     0.330
   4   2p3/2  1/2  -2   3     -40.10373691        11710.159     0.334
   4   2p1/2  1/2   1   3     -40.73773073        61901.216    -0.333
   4   2p3/2  3/2  -2   3     -40.10333442        35187.325     0.998
                                                     -0.021    -0.000

   4   3s1/2 -1/2  -1  11      -4.49049994       -29941.271    -1.000
   4   3s1/2  1/2  -1   3      -4.48686344        29937.848     1.000
                                                     -3.423     0.000

   4   3p3/2 -3/2  -2  14      -2.38348402        -4284.691    -1.000
   4   3p3/2 -1/2  -2   4      -2.38226505        -1487.634    -0.291
   4   3p1/2 -1/2   1   5      -2.45786007        -7502.243     0.291
   4   3p3/2  1/2  -2   4      -2.38108431         1376.101     0.373
   4   3p1/2  1/2   1   4      -2.45904573         7614.540    -0.373
   4   3p3/2  3/2  -2   3      -2.37993843         4283.925     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.310
                                      (S)             5.334
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000464

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41307959      -345275.535    -0.997
   5   1s1/2  1/2  -1   2    -109.41308185       345275.560     0.997
                                                      0.024    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998910       -23351.186    -1.000
   5   2s1/2  1/2  -1   2      -6.76998751        23351.209     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093649        -3547.254    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093548        -1182.512    -0.333
   5   2p1/2 -1/2   1   5      -4.01328993        -6010.767     0.333
   5   2p3/2  1/2  -2   3      -3.98093446         1182.326     0.333
   5   2p1/2  1/2   1   3      -4.01329093         6010.947    -0.333
   5   2p3/2  3/2  -2   2      -3.98093345         3547.260     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64880097     -1761353.835    -0.992
   6   1s1/2  1/2  -1   2    -355.64879076      1761353.895     0.992
                                                      0.060    -0.000

   6   2s1/2 -1/2  -1   8     -38.16153359      -154128.608    -0.999
   6   2s1/2  1/2  -1   3     -38.16139873       154129.304     0.999
                                                      0.696    -0.000

   6   2p3/2 -3/2  -2  10     -31.29415547       -25845.866    -0.998
   6   2p3/2 -1/2  -2   3     -31.29411849        -8617.202    -0.333
   6   2p1/2 -1/2   1   5     -31.71707170       -45065.293     0.332
   6   2p3/2  1/2  -2   3     -31.29408152         8613.416     0.333
   6   2p1/2  1/2   1   3     -31.71710804        45068.962    -0.332
   6   2p3/2  3/2  -2   2     -31.29404455        25845.982     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.39240388       -21258.640    -1.000
   6   3s1/2  1/2  -1   3      -3.39199322        21258.632     1.000
                                                     -0.007    -0.000

   6   3p3/2 -3/2  -2  15      -1.65851664        -2974.994    -1.000
   6   3p3/2 -1/2  -2   4      -1.65837762         -998.929    -0.326
   6   3p1/2 -1/2   1   5      -1.70651286        -5194.581     0.325
   6   3p3/2  1/2  -2   3      -1.65823939          984.584     0.341
   6   3p1/2  1/2   1   3      -1.70665106         5208.911    -0.341
   6   3p3/2  3/2  -2   3      -1.65810195         2975.005     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.743
                                      (S)             0.748
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000424

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05635960     -2023733.763    -0.991
   7   1s1/2  1/2  -1   2    -392.05635403      2023733.863     0.991
                                                      0.100    -0.000

   7   2s1/2 -1/2  -1   7     -43.01246898      -180156.897    -0.998
   7   2s1/2  1/2  -1   3     -43.01193049       180159.870     0.998
                                                      2.973    -0.000

   7   2p3/2 -3/2  -2   9     -35.61641314       -30275.783    -0.998
   7   2p3/2 -1/2  -2   3     -35.61627130       -10098.932    -0.332
   7   2p1/2 -1/2   1   5     -36.13642169       -53006.682     0.331
   7   2p3/2  1/2  -2   3     -35.61612953        10085.107     0.333
   7   2p1/2  1/2   1   3     -36.13656052        53020.000    -0.332
   7   2p3/2  3/2  -2   3     -35.61598784        30276.284     0.998
                                                     -0.006    -0.000

   7   3s1/2 -1/2  -1  10      -3.95532843       -25416.246    -1.000
   7   3s1/2  1/2  -1   3      -3.95392317        25415.296     1.000
                                                     -0.950     0.000

   7   3p3/2 -3/2  -2  14      -2.03640605        -3606.091    -1.000
   7   3p3/2 -1/2  -2   4      -2.03593962        -1225.429    -0.313
   7   3p1/2 -1/2   1   5      -2.09706121        -6310.078     0.313
   7   3p3/2  1/2  -2   3      -2.03548023         1180.043     0.353
   7   3p1/2  1/2   1   3      -2.09752191         6355.667    -0.353
   7   3p3/2  3/2  -2   3      -2.03502755         3605.883     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.112
                                      (S)             2.123
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000400

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22075743     -2312163.339    -0.990
   8   1s1/2  1/2  -1   2    -430.22078976      2312162.213     0.990
                                                     -1.126     0.000

   8   2s1/2 -1/2  -1   7     -48.06141471      -209130.315    -0.998
   8   2s1/2  1/2  -1   3     -48.06834001       209091.741     0.998
                                                    -38.575     0.000

   8   2p3/2 -3/2  -2   9     -40.11689490       -35190.248    -0.998
   8   2p3/2 -1/2  -2   4     -40.11869289       -11645.873    -0.340
   8   2p1/2 -1/2   1   5     -40.75410321       -61963.719     0.339
   8   2p3/2  1/2  -2   3     -40.12050087        11814.240     0.325
   8   2p1/2  1/2   1   3     -40.75233527        61801.965    -0.324
   8   2p3/2  3/2  -2   3     -40.12231902        35183.733     0.998
                                                      0.099     0.000

   8   3s1/2 -1/2  -1  11      -4.49456900       -29945.112    -1.000
   8   3s1/2  1/2  -1   3      -4.51079449        29962.031     1.000
                                                     16.919    -0.000

   8   3p3/2 -3/2  -2  14      -2.38708921        -4286.184    -1.000
   8   3p3/2 -1/2  -2   4      -2.39167336        -1250.375    -0.496
   8   3p1/2 -1/2   1   5      -2.47506925        -7749.459     0.496
   8   3p3/2  1/2  -2   4      -2.39683097         1753.789     0.134
   8   3p1/2  1/2   1   4      -2.46988728         7242.219    -0.134
   8   3p3/2  3/2  -2   3      -2.40285233         4290.011     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.682
                                      (S)           -22.781
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001474


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330533461
                  INT       -0.0330533461     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001744871
                  INT       -0.0001744871     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000042923
                  INT        0.0000042923     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190471554
                  INT       -0.0190471554     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011783375
                  INT       -0.0011783375     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000883764
                  INT       -0.0000883764     RAT   1.0000000000
 IT   3  charge   DNS        0.0056165607
                  INT        0.0056165607     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035675089
                  INT       -0.0035675089     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000620089
                  INT        0.0000620089     RAT   1.0000000000
 IT   4  charge   DNS        0.0165210325
                  INT        0.0165210325     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033142402
                  INT       -0.0033142402     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000033839
                  INT        0.0000033839     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332711597
                  INT       -0.0332711597     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002423428
                  INT       -0.0002423428     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000015124
                  INT       -0.0000015124     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523736015
                  INT       -0.0523736015     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009717084
                  INT       -0.0009717084     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000060927
                  INT        0.0000060927     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486439453
                  INT       -0.0486439453     RAT   1.0000000000
 IT   7  spin     DNS       -0.0006463703
                  INT       -0.0006463703     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000447523
                  INT       -0.0000447523     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346129019
                  INT       -0.0346129019     RAT   1.0000000000
 IT   8  spin     DNS        0.0054889605
                  INT        0.0054889605     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004298056
                  INT       -0.0004298056     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999849766
 <SCF>:     TOTDOSEF    28.9707952681  TOTDOSEFX   28.9707952681

 <CHRDNS>:  TOTNOS       8.9999849766  DQ          -0.0000150234
 <CHRDNS>:  TOTDOS      28.9707952681  TOTDOSX     28.9707952681


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001502 els.
 E_F CORRECTION      0.00000052
 NEW FERMI ENERGY    0.69989274


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0005  -0.00000  0.00000    -1.29 s      0.02
  p    1.4788   1.5336    0.0204  -0.0012   0.00052 -0.00001     0.00 ns     0.00
  d    1.4089   0.3189    0.0317   0.0006  -0.00142 -0.00002    -0.01 cor    0.02
  f    0.3644   0.0596    0.0066   0.0005  -0.00034  0.00001   -0.01
 sum   3.3666   2.9643    0.0605  -0.0005  -0.00123 -0.00002    -1.31 v+c   -1.28
 E_band         1.28637367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0015  -0.0006  -0.00000  0.00000    -3.05 s      1.67
  p    2.5356   0.6582   -0.0164  -0.0012   0.00022 -0.00004    -0.04 ns    -0.01
  d   17.5658   2.6067   -0.6451  -0.0152   0.03567 -0.00026    -0.01 cor    1.66
  f    0.3687   0.0666    0.0063   0.0005  -0.00025  0.00001   -0.01
 sum  20.6189   3.8951   -0.6537  -0.0165   0.03563 -0.00029    -3.10 v+c   -1.44
 E_band         2.22561931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0017  -0.0010  -0.00000  0.00000    -5.34 s      5.13
  p    2.3455   0.7245   -0.0056  -0.0019   0.00031 -0.00003    -0.01 ns    -0.03
  d   17.1277   3.5931   -0.2250  -0.0499   0.01200  0.00072     0.37 cor    5.10
  f    0.3562   0.0633    0.0062   0.0004  -0.00026  0.00001   -0.01
 sum  19.9733   4.9877   -0.2229  -0.0524   0.01205  0.00070    -4.99 v+c    0.11
 E_band         2.87463606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0017  -0.0010  -0.00000  0.00000    -5.33 s      5.33
  p    2.2751   0.7668   -0.0022  -0.0019   0.00035 -0.00003    -0.01 ns    -0.02
  d   15.1080   4.5978    0.1640  -0.0593  -0.00475  0.00051     0.44 cor    5.31
  f    0.3437   0.0604    0.0061   0.0004  -0.00025  0.00001   -0.01
 sum  17.8701   6.0656    0.1696  -0.0617  -0.00465  0.00049    -4.91 v+c    0.40
 E_band         3.50534475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0072   0.0003  -0.00000 -0.00000     0.98 s      0.05
  p    1.4086   1.5386    0.0200  -0.0006  -0.00022  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0131  -0.0015   0.00068 -0.00002     0.01 cor    0.05
  f    0.3208   0.0630   -0.0011  -0.0004  -0.00002 -0.00000    0.01
 sum   3.8363   3.0146    0.0130  -0.0022   0.00044 -0.00001     1.00 v+c    1.05
 E_band         1.26223583 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0058  -0.0003  -0.00000  0.00000    -1.08 s      0.75
  p    1.9013   0.7294    0.0087  -0.0015  -0.00031  0.00001     0.02 ns    -0.01
  d   11.3486   2.5898    0.2151  -0.0051  -0.00865  0.00006     0.03 cor    0.74
  f    0.3504   0.0690   -0.0008  -0.0004  -0.00003 -0.00001    0.01
 sum  13.8077   3.9391    0.2289  -0.0073  -0.00899  0.00006    -1.03 v+c   -0.28
 E_band         2.15846092 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0060  -0.0004  -0.00000  0.00000    -1.69 s      2.12
  p    1.8146   0.7871    0.0117  -0.0017  -0.00033  0.00001     0.03 ns    -0.01
  d   16.3504   3.5850    0.3706  -0.0107  -0.01366  0.00003     0.04 cor    2.11
  f    0.3364   0.0659   -0.0009  -0.0004  -0.00003 -0.00001    0.01
 sum  18.7119   5.0295    0.3873  -0.0131  -0.01402  0.00003    -1.61 v+c    0.50
 E_band         2.80029267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0060   0.0022  -0.00000 -0.00000    12.78 s    -22.78
  p    1.8027   0.8184    0.0082   0.0021  -0.00026 -0.00002    -0.05 ns     0.10
  d   21.3019   4.6082    0.7204   0.2251   0.07477 -0.00329    -2.21 cor  -22.68
  f    0.3231   0.0630   -0.0006  -0.0003  -0.00003 -0.00000    0.00
 sum  23.6444   6.1095    0.7340   0.2291   0.07449 -0.00332    10.52 v+c  -12.16
 E_band         3.45146660 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9708   9.0000             0.0163           -0.00047
 E_band         4.88191800 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964302795471857     
 <SCF>:   QEL    21.895098200057987     
 <SCF>:   QEL    22.987685634101062     
 <SCF>:   QEL    24.065630828719598     
 <SCF>:   QEL    13.014642587584612     
 <SCF>:   QEL    21.939084531389188     
 <SCF>:   QEL    23.029492758207510     
 <SCF>:   QEL    24.109505887869762     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570   0.00000    1  -0.00831   0.00582
       2   721  22  21.89510  -0.10490  -0.00000    1  -0.00831   0.00582
       3   721  23  22.98769  -0.01231  -0.00000    1  -0.00831   0.00582
       4   721  24  24.06563   0.06563  -0.00000    1  -0.00831   0.00582
       5   721  13  13.01464   0.01464   0.00000    2   0.00831  -0.00582
       6   721  22  21.93908  -0.06092  -0.00000    2   0.00831  -0.00582
       7   721  23  23.02949   0.02949  -0.00000    2   0.00831  -0.00582
       8   721  24  24.10951   0.10951  -0.00000    2   0.00831  -0.00582

     total energy       -3090.30328311

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750960
 *******************************************************************************

     rms-error for type  1:  V =  1.6683D-04     B =  3.0778D-04
     rms-error for type  2:  V =  4.0834D-04     B =  9.7685D-04
     rms-error for type  3:  V =  4.0139D-04     B =  8.6942D-04
     rms-error for type  4:  V =  2.7725D-04     B =  7.0810D-04
     rms-error for type  5:  V =  2.7668D-04     B =  1.2329D-04
     rms-error for type  6:  V =  6.3739D-05     B =  7.8634D-04
     rms-error for type  7:  V =  7.4015D-05     B =  2.2778D-03
     rms-error for type  8:  V =  1.4107D-04     B =  3.4184D-04
     iter.  35     average:  V =  4.0834D-04     B =  2.2778D-03

     execution time for last iteration        13.359 sec


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


 *******************************************************************************
  35 ERR 0.408E-03 0.228E-02 EF  0.69989  0.00000 D  28.971 M   0.0163  -0.0005
     ETOT      -3090.30328311    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387232     2     2    core     -
          Al     1  13   2  s  1/2      -6.750957     2     4    core     -
          Al     1  13   2  p  1/2      -3.994036
          Al     1  13   2  p  3/2      -3.961714     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619580     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130242     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686086
          Ti     2  22   2  p  3/2     -31.263087     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367906     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684098
          Ti     2  22   3  p  3/2      -1.636006     6    18    core     -

          V      3  23   1  s  1/2    -392.028975     2     2    core     -
          V      3  23   2  s  1/2     -42.984527     2     4    core     -
          V      3  23   2  p  1/2     -36.108861
          V      3  23   2  p  3/2     -35.588570     6    10    core     -
          V      3  23   3  s  1/2      -3.931649     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014118     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203110     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048901     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737070
          Cr     4  24   2  p  3/2     -40.103482     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458406
          Cr     4  24   3  p  3/2      -2.381702     6    18    core     -

          Al     5  13   1  s  1/2    -109.412936     2     2    core     -
          Al     5  13   2  s  1/2      -6.769879     2     4    core     -
          Al     5  13   2  p  1/2      -4.013187
          Al     5  13   2  p  3/2      -3.980831     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648495     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161386     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706583
          Ti     6  22   3  p  3/2      -1.658311     6    18    core     -

          V      7  23   1  s  1/2    -392.055951     2     2    core     -
          V      7  23   2  s  1/2     -43.012052     2     4    core     -
          V      7  23   2  p  1/2     -36.136312
          V      7  23   2  p  3/2     -35.616024     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220050     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064660     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752928
          Cr     8  24   2  p  3/2     -40.119331     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471774
          Cr     8  24   3  p  3/2      -2.394985     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723900      -345271.395    -0.997
   1   1s1/2  1/2  -1   2    -109.38722447       345271.412     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096528       -23336.949    -1.000
   1   2s1/2  1/2  -1   3      -6.75094911        23336.941     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96172408        -3543.841    -1.000
   1   2p3/2 -1/2  -2   3      -3.96171765        -1181.871    -0.333
   1   2p1/2 -1/2   1   5      -3.99403317        -6004.540     0.332
   1   2p3/2  1/2  -2   3      -3.96171122         1180.691     0.334
   1   2p1/2  1/2   1   3      -3.99403961         6005.719    -0.334
   1   2p3/2  3/2  -2   3      -3.96170479         3543.842     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    -355.61958502     -1761355.290    -0.992
   2   1s1/2  1/2  -1   2    -355.61957559      1761355.348     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.13039815      -154128.845    -0.999
   2   2s1/2  1/2  -1   3     -38.13008594       154130.511     0.999
                                                      1.666    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321173       -25846.276    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312822        -8619.749    -0.332
   2   2p1/2 -1/2   1   5     -31.68604547       -45063.881     0.331
   2   2p3/2  1/2  -2   3     -31.26304475         8611.203     0.333
   2   2p1/2  1/2   1   3     -31.68612738        45072.142    -0.332
   2   2p3/2  3/2  -2   3     -31.26296131        25846.558     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36836656       -21220.685    -1.000
   2   3s1/2  1/2  -1   3      -3.36744625        21220.469     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63646200        -2966.218    -1.000
   2   3p3/2 -1/2  -2   4      -1.63615410        -1004.961    -0.316
   2   3p1/2 -1/2   1   5      -1.68394951        -5170.569     0.316
   2   3p3/2  1/2  -2   3      -1.63585011          973.370     0.350
   2   3p1/2  1/2   1   3      -1.68425388         5202.206    -0.350
   2   3p3/2  3/2  -2   3      -1.63554990         2966.163     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.497
                                      (S)             1.508
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000763

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02898123     -2023732.861    -0.991
   3   1s1/2  1/2  -1   2    -392.02896954      2023733.053     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98515168      -180154.117    -0.998
   3   2s1/2  1/2  -1   3     -42.98390167       180160.975     0.998
                                                      6.858    -0.000

   3   2p3/2 -3/2  -2   9     -35.58906357       -30275.433    -0.998
   3   2p3/2 -1/2  -2   3     -35.58873441       -10108.080    -0.331
   3   2p1/2 -1/2   1   5     -36.10870047       -52997.842     0.330
   3   2p3/2  1/2  -2   3     -35.58840566        10076.018     0.334
   3   2p1/2  1/2   1   3     -36.10902242        53028.730    -0.333
   3   2p3/2  3/2  -2   3     -35.58807731        30276.593     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93327644       -25388.028    -1.000
   3   3s1/2  1/2  -1   3      -3.93002112        25385.911     1.000
                                                     -2.116     0.000

   3   3p3/2 -3/2  -2  14      -2.01571153        -3599.209    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461144        -1256.172    -0.286
   3   3p1/2 -1/2   1   5      -2.07504575        -6264.911     0.286
   3   3p3/2  1/2  -2   4      -2.01355011         1151.071     0.378
   3   3p1/2  1/2   1   4      -2.07611020         6370.492    -0.378
   3   3p3/2  3/2  -2   3      -2.01252371         3598.716     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.908
                                      (S)             4.935
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000992

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20312013     -2312158.581    -0.990
   4   1s1/2  1/2  -1   2    -430.20309921      2312158.958     0.990
                                                      0.377    -0.000

   4   2s1/2 -1/2  -1   7     -48.04997589      -209102.317    -0.998
   4   2s1/2  1/2  -1   3     -48.04782539       209114.242     0.998
                                                     11.925    -0.000

   4   2p3/2 -3/2  -2   9     -40.10432573       -35185.320    -0.998
   4   2p3/2 -1/2  -2   3     -40.10376196       -11755.082    -0.330
   4   2p1/2 -1/2   1   5     -40.73679582       -61857.450     0.329
   4   2p3/2  1/2  -2   3     -40.10319917        11702.674     0.335
   4   2p1/2  1/2   1   3     -40.73734626        61907.816    -0.334
   4   2p3/2  3/2  -2   3     -40.10263736        35187.333     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49120387       -29941.847    -1.000
   4   3s1/2  1/2  -1   3      -4.48614036        29936.769     1.000
                                                     -5.078     0.000

   4   3p3/2 -3/2  -2  14      -2.38416518        -4284.828    -1.000
   4   3p3/2 -1/2  -2   4      -2.38245089        -1512.904    -0.274
   4   3p1/2 -1/2   1   5      -2.45765333        -7476.679     0.274
   4   3p3/2  1/2  -2   4      -2.38081170         1357.790     0.389
   4   3p1/2  1/2   1   4      -2.45929982         7632.931    -0.388
   4   3p3/2  3/2  -2   3      -2.37923853         4283.687     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.192
                                      (S)             7.224
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000611

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41293180      -345275.390    -0.997
   5   1s1/2  1/2  -1   2    -109.41293986       345275.406     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.76987650       -23351.208    -1.000
   5   2s1/2  1/2  -1   2      -6.76988159        23351.230     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98082866        -3547.255    -1.000
   5   2p3/2 -1/2  -2   3      -3.98083038        -1182.261    -0.333
   5   2p1/2 -1/2   1   5      -4.01318757        -6011.017     0.333
   5   2p3/2  1/2  -2   3      -3.98083210         1182.577     0.333
   5   2p1/2  1/2   1   3      -4.01318584         6010.697    -0.333
   5   2p3/2  3/2  -2   2      -3.98083382         3547.259     1.000
                                                     -0.000     0.000

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


          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    -355.64850036     -1761353.495    -0.992
   6   1s1/2  1/2  -1   2    -355.64848999      1761353.550     0.992
                                                      0.055    -0.000

   6   2s1/2 -1/2  -1   8     -38.16141794      -154128.407    -0.999
   6   2s1/2  1/2  -1   2     -38.16135379       154128.712     0.999
                                                      0.305    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402459       -25845.808    -0.998
   6   2p3/2 -1/2  -2   3     -31.29400621        -8616.219    -0.333
   6   2p1/2 -1/2   1   5     -31.71697613       -45066.053     0.332
   6   2p3/2  1/2  -2   3     -31.29398782         8614.336     0.333
   6   2p1/2  1/2   1   3     -31.71699424        45067.886    -0.332
   6   2p3/2  3/2  -2   2     -31.29396944        25845.858     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39230247       -21258.661    -1.000
   6   3s1/2  1/2  -1   3      -3.39210108        21258.705     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  15      -1.65841449        -2974.994    -1.000
   6   3p3/2 -1/2  -2   4      -1.65834513         -995.279    -0.329
   6   3p1/2 -1/2   1   5      -1.70654839        -5198.251     0.329
   6   3p3/2  1/2  -2   3      -1.65827596          988.104     0.337
   6   3p1/2  1/2   1   3      -1.70661743         5205.399    -0.337
   6   3p3/2  3/2  -2   3      -1.65820700         2975.019     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.401
                                      (S)             0.404
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000282

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05595346     -2023733.378    -0.991
   7   1s1/2  1/2  -1   2    -392.05594894      2023733.442     0.991
                                                      0.065    -0.000

   7   2s1/2 -1/2  -1   7     -43.01218804      -180157.107    -0.998
   7   2s1/2  1/2  -1   3     -43.01191522       180158.614     0.998
                                                      1.507    -0.000

   7   2p3/2 -3/2  -2   9     -35.61613233       -30275.790    -0.998
   7   2p3/2 -1/2  -2   3     -35.61606022       -10095.490    -0.332
   7   2p1/2 -1/2   1   5     -36.13627719       -53009.757     0.331
   7   2p3/2  1/2  -2   3     -35.61598813        10088.459     0.333
   7   2p1/2  1/2   1   3     -36.13634781        53016.531    -0.332
   7   2p3/2  3/2  -2   3     -35.61591606        30276.043     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.95498180       -25415.966    -1.000
   7   3s1/2  1/2  -1   3      -3.95426530        25415.487     1.000
                                                     -0.479     0.000

   7   3p3/2 -3/2  -2  14      -2.03606662        -3606.025    -1.000
   7   3p3/2 -1/2  -2   4      -2.03582991        -1213.785    -0.323
   7   3p1/2 -1/2   1   5      -2.09716596        -6321.752     0.323
   7   3p3/2  1/2  -2   3      -2.03559500         1190.586     0.343
   7   3p1/2  1/2   1   3      -2.09740148         6345.047    -0.343
   7   3p3/2  3/2  -2   3      -2.03536188         3605.927     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.087
                                      (S)             1.092
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000230

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22003356     -2312162.575    -0.990
   8   1s1/2  1/2  -1   2    -430.22006658      2312161.497     0.990
                                                     -1.079     0.000

   8   2s1/2 -1/2  -1   7     -48.06135144      -209128.380    -0.998
   8   2s1/2  1/2  -1   3     -48.06796951       209091.542     0.998
                                                    -36.839     0.000

   8   2p3/2 -3/2  -2   9     -40.11673904       -35189.860    -0.998
   8   2p3/2 -1/2  -2   4     -40.11845798       -11649.422    -0.340
   8   2p1/2 -1/2   1   5     -40.75378268       -61959.816     0.339
   8   2p3/2  1/2  -2   3     -40.12018606        11810.347     0.325
   8   2p1/2  1/2   1   3     -40.75209284        61805.207    -0.324
   8   2p3/2  3/2  -2   3     -40.12192341        35183.638     0.998
                                                      0.094     0.000

   8   3s1/2 -1/2  -1  11      -4.49494663       -29945.653    -1.000
   8   3s1/2  1/2  -1   3      -4.51045945        29961.711     1.000
                                                     16.057    -0.000

   8   3p3/2 -3/2  -2  14      -2.38744807        -4286.304    -1.000
   8   3p3/2 -1/2  -2   4      -2.39185781        -1255.601    -0.490
   8   3p1/2 -1/2   1   5      -2.47491342        -7744.179     0.490
   8   3p3/2  1/2  -2   4      -2.39679778         1736.405     0.143
   8   3p1/2  1/2   1   4      -2.46995032         7259.744    -0.143
   8   3p3/2  3/2  -2   3      -2.40252235         4289.936     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.765
                                      (S)           -21.860
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001420


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330560279
                  INT       -0.0330560279     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001625378
                  INT       -0.0001625378     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000043173
                  INT        0.0000043173     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190267677
                  INT       -0.0190267677     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011136828
                  INT       -0.0011136828     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000842231
                  INT       -0.0000842231     RAT   1.0000000000
 IT   3  charge   DNS        0.0056366762
                  INT        0.0056366762     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035681494
                  INT       -0.0035681494     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000660387
                  INT        0.0000660387     RAT   1.0000000000
 IT   4  charge   DNS        0.0165029639
                  INT        0.0165029639     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033423871
                  INT       -0.0033423871     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000061259
                  INT       -0.0000061259     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332711872
                  INT       -0.0332711872     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002340123
                  INT       -0.0002340123     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004032
                  INT       -0.0000004032     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523839848
                  INT       -0.0523839848     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008956864
                  INT       -0.0008956864     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000097812
                  INT        0.0000097812     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486517578
                  INT       -0.0486517578     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003951473
                  INT       -0.0003951473     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000532176
                  INT       -0.0000532176     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346353845
                  INT       -0.0346353845     RAT   1.0000000000
 IT   8  spin     DNS        0.0055187349
                  INT        0.0055187349     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004202507
                  INT       -0.0004202507     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0001080666
 <SCF>:     TOTDOSEF    28.9677869331  TOTDOSEFX   28.9677869331

 <CHRDNS>:  TOTNOS       9.0001080666  DQ           0.0001080666
 <CHRDNS>:  TOTDOS      28.9677869331  TOTDOSX     28.9677869331


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00010807 els.
 E_F CORRECTION     -0.00000373
 NEW FERMI ENERGY    0.69988901


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0018  -0.0004  -0.00000  0.00000    -1.31 s      0.01
  p    1.4786   1.5336    0.0210  -0.0010   0.00050 -0.00001    -0.00 ns     0.00
  d    1.4089   0.3189    0.0328   0.0007  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3644   0.0596    0.0070   0.0006  -0.00030  0.00001   -0.01
 sum   3.3663   2.9643    0.0626  -0.0002  -0.00109 -0.00002    -1.32 v+c   -1.31
 E_band         1.28636893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0014  -0.0005  -0.00000  0.00000    -2.75 s      1.51
  p    2.5352   0.6582   -0.0127  -0.0011   0.00014 -0.00004    -0.04 ns    -0.01
  d   17.5669   2.6068   -0.6630  -0.0139   0.03522 -0.00026    -0.01 cor    1.50
  f    0.3687   0.0666    0.0067   0.0005  -0.00021  0.00001   -0.01
 sum  20.6195   3.8951   -0.6676  -0.0150   0.03515 -0.00029    -2.81 v+c   -1.31
 E_band         2.22562886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0016  -0.0009  -0.00000  0.00000    -5.06 s      4.93
  p    2.3451   0.7245   -0.0025  -0.0017   0.00024 -0.00003    -0.02 ns    -0.03
  d   17.1239   3.5932   -0.2460  -0.0487   0.01091  0.00072     0.36 cor    4.91
  f    0.3562   0.0633    0.0066   0.0005  -0.00022  0.00001   -0.01
 sum  19.9692   4.9877   -0.2403  -0.0509   0.01093  0.00070    -4.71 v+c    0.19
 E_band         2.87466144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0017  -0.0011  -0.00000  0.00000    -6.28 s      7.22
  p    2.2747   0.7667    0.0014  -0.0020   0.00027 -0.00003    -0.00 ns    -0.03
  d   15.0990   4.5979    0.2257  -0.0739  -0.01121  0.00065     0.55 cor    7.19
  f    0.3437   0.0604    0.0064   0.0005  -0.00022  0.00001   -0.01
 sum  17.8607   6.0656    0.2352  -0.0765  -0.01116  0.00063    -5.74 v+c    1.45
 E_band         3.50528288 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0072   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4085   1.5386    0.0206  -0.0003  -0.00027  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0111  -0.0016   0.00094 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0008  -0.0004   0.00004 -0.00000    0.01
 sum   3.8359   3.0146    0.0160  -0.0020   0.00071 -0.00000     1.20 v+c    1.24
 E_band         1.26220729 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.69 s      0.40
  p    1.9011   0.7294    0.0117  -0.0014  -0.00037  0.00001     0.02 ns    -0.00
  d   11.3480   2.5898    0.2363  -0.0030  -0.00998  0.00007     0.03 cor    0.40
  f    0.3504   0.0690   -0.0004  -0.0005   0.00003 -0.00001    0.01
 sum  13.8069   3.9390    0.2535  -0.0051  -0.01032  0.00007    -0.64 v+c   -0.24
 E_band         2.15840941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0061  -0.0002  -0.00000  0.00000    -0.86 s      1.09
  p    1.8143   0.7871    0.0141  -0.0014  -0.00038  0.00001     0.02 ns    -0.01
  d   16.3514   3.5850    0.4038  -0.0023  -0.01475 -0.00011    -0.02 cor    1.09
  f    0.3363   0.0659   -0.0005  -0.0004   0.00003 -0.00001    0.01
 sum  18.7126   5.0295    0.4235  -0.0044  -0.01510 -0.00011    -0.86 v+c    0.23
 E_band         2.80028050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0061   0.0021  -0.00000 -0.00000    12.48 s    -21.86
  p    1.8026   0.8183    0.0110   0.0021  -0.00032 -0.00002    -0.05 ns     0.10
  d   21.3049   4.6082    0.7153   0.2178   0.07069 -0.00318    -2.14 cor  -21.76
  f    0.3230   0.0630   -0.0002  -0.0003   0.00003 -0.00000    0.00
 sum  23.6472   6.1095    0.7322   0.2217   0.07040 -0.00320    10.30 v+c  -11.47
 E_band         3.45149048 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9678   9.0000             0.0147           -0.00045
 E_band         4.88188345 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964338638276551     
 <SCF>:   QEL    21.895100042638479     
 <SCF>:   QEL    22.987740114376610     
 <SCF>:   QEL    24.065630208603366     
 <SCF>:   QEL    13.014595738867818     
 <SCF>:   QEL    21.939034759629795     
 <SCF>:   QEL    23.029515927924336     
 <SCF>:   QEL    24.109460023528968     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96434  -0.03566  -0.00000    1  -0.00828   0.00580
       2   721  22  21.89510  -0.10490  -0.00000    1  -0.00828   0.00580
       3   721  23  22.98774  -0.01226  -0.00000    1  -0.00828   0.00580
       4   721  24  24.06563   0.06563   0.00000    1  -0.00828   0.00580
       5   721  13  13.01460   0.01460  -0.00000    2   0.00828  -0.00580
       6   721  22  21.93903  -0.06097   0.00000    2   0.00828  -0.00580
       7   721  23  23.02952   0.02952  -0.00000    2   0.00828  -0.00580
       8   721  24  24.10946   0.10946   0.00000    2   0.00828  -0.00580

     total energy       -3090.30328499

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.2610D-04     B =  1.5591D-04
     rms-error for type  2:  V =  1.0267D-03     B =  8.1002D-04
     rms-error for type  3:  V =  1.1022D-04     B =  6.4250D-04
     rms-error for type  4:  V =  2.3781D-04     B =  2.2846D-04
     rms-error for type  5:  V =  2.5902D-04     B =  8.4291D-05
     rms-error for type  6:  V =  2.3934D-04     B =  3.6651D-04
     rms-error for type  7:  V =  6.6890D-04     B =  1.7993D-03
     rms-error for type  8:  V =  6.7258D-04     B =  1.2380D-04
     iter.  36     average:  V =  1.0267D-03     B =  1.7993D-03

     execution time for last iteration        13.387 sec


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


 *******************************************************************************
  36 ERR 0.103E-02 0.180E-02 EF  0.69989 -0.00000 D  28.968 M   0.0147  -0.0004
     ETOT      -3090.30328499    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387227     2     2    core     -
          Al     1  13   2  s  1/2      -6.750948     2     4    core     -
          Al     1  13   2  p  1/2      -3.994028
          Al     1  13   2  p  3/2      -3.961706     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619601     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686092
          Ti     2  22   2  p  3/2     -31.263092     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367903     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636003     6    18    core     -

          V      3  23   1  s  1/2    -392.029016     2     2    core     -
          V      3  23   2  s  1/2     -42.984544     2     4    core     -
          V      3  23   2  p  1/2     -36.108882
          V      3  23   2  p  3/2     -35.588591     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203164     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048922     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737096
          Cr     4  24   2  p  3/2     -40.103507     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458404
          Cr     4  24   3  p  3/2      -2.381700     6    18    core     -

          Al     5  13   1  s  1/2    -109.412939     2     2    core     -
          Al     5  13   2  s  1/2      -6.769877     2     4    core     -
          Al     5  13   2  p  1/2      -4.013185
          Al     5  13   2  p  3/2      -3.980829     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648510     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161389     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716990
          Ti     6  22   2  p  3/2     -31.294001     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392200     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.055973     2     2    core     -
          V      7  23   2  s  1/2     -43.012058     2     4    core     -
          V      7  23   2  p  1/2     -36.136321
          V      7  23   2  p  3/2     -35.616033     6    10    core     -
          V      7  23   3  s  1/2      -3.954621     2    12    core     -
          V      7  23   3  p  1/2      -2.097279
          V      7  23   3  p  3/2      -2.035712     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220084     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064669     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752940
          Cr     8  24   2  p  3/2     -40.119342     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502699     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471770
          Cr     8  24   3  p  3/2      -2.394981     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723424      -345271.398    -0.997
   1   1s1/2  1/2  -1   2    -109.38721942       345271.415     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75095620       -23336.950    -1.000
   1   2s1/2  1/2  -1   3      -6.75093968        23336.943     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96171543        -3543.842    -1.000
   1   2p3/2 -1/2  -2   3      -3.96170886        -1181.884    -0.333
   1   2p1/2 -1/2   1   5      -3.99402425        -6004.528     0.332
   1   2p3/2  1/2  -2   3      -3.96170229         1180.679     0.334
   1   2p1/2  1/2   1   3      -3.99403082         6005.732    -0.334
   1   2p3/2  3/2  -2   3      -3.96169572         3543.843     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61960591     -1761355.313    -0.992
   2   1s1/2  1/2  -1   2    -355.61959649      1761355.370     0.992
                                                      0.058    -0.000

   2   2s1/2 -1/2  -1   8     -38.13040102      -154128.879    -0.999
   2   2s1/2  1/2  -1   3     -38.13008994       154130.539     0.999
                                                      1.660    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321661       -25846.284    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313341        -8619.736    -0.332
   2   2p1/2 -1/2   1   5     -31.68605109       -45063.909     0.331
   2   2p3/2  1/2  -2   3     -31.26305024         8611.221     0.333
   2   2p1/2  1/2   1   3     -31.68613270        45072.139    -0.332
   2   2p3/2  3/2  -2   3     -31.26296711        25846.565     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36836120       -21220.681    -1.000
   2   3s1/2  1/2  -1   3      -3.36744442        21220.465     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63645704        -2966.217    -1.000
   2   3p3/2 -1/2  -2   4      -1.63615035        -1004.896    -0.316
   2   3p1/2 -1/2   1   5      -1.68394687        -5170.632     0.316
   2   3p3/2  1/2  -2   3      -1.63584755          973.428     0.350
   2   3p1/2  1/2   1   3      -1.68425006         5202.146    -0.350
   2   3p3/2  3/2  -2   3      -1.63554849         2966.162     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.490
                                      (S)             1.501
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000759

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02902219     -2023732.891    -0.991
   3   1s1/2  1/2  -1   2    -392.02901045      2023733.083     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98516809      -180154.172    -0.998
   3   2s1/2  1/2  -1   3     -42.98392046       180161.017     0.998
                                                      6.845    -0.000

   3   2p3/2 -3/2  -2   9     -35.58908298       -30275.445    -0.998
   3   2p3/2 -1/2  -2   3     -35.58875444       -10108.053    -0.331
   3   2p1/2 -1/2   1   5     -36.10872131       -52997.891     0.330
   3   2p3/2  1/2  -2   3     -35.58842630        10076.051     0.334
   3   2p1/2  1/2   1   3     -36.10904266        53028.720    -0.333
   3   2p3/2  3/2  -2   3     -35.58809857        30276.603     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93327269       -25388.047    -1.000
   3   3s1/2  1/2  -1   3      -3.93002360        25385.935     1.000
                                                     -2.112     0.000

   3   3p3/2 -3/2  -2  14      -2.01570761        -3599.213    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460970        -1256.057    -0.286
   3   3p1/2 -1/2   1   5      -2.07504583        -6265.034     0.286
   3   3p3/2  1/2  -2   4      -2.01355039         1151.158     0.378
   3   3p1/2  1/2   1   4      -2.07610825         6370.413    -0.378
   3   3p3/2  3/2  -2   3      -2.01252589         3598.721     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.898
                                      (S)             4.925
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000990

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20317478     -2312158.630    -0.990
   4   1s1/2  1/2  -1   2    -430.20315388      2312159.003     0.990
                                                      0.374    -0.000

   4   2s1/2 -1/2  -1   7     -48.04998606      -209102.453    -0.998
   4   2s1/2  1/2  -1   3     -48.04785854       209114.249     0.998
                                                     11.796    -0.000

   4   2p3/2 -3/2  -2   9     -40.10434231       -35185.347    -0.998
   4   2p3/2 -1/2  -2   3     -40.10378455       -11754.807    -0.330
   4   2p1/2 -1/2   1   5     -40.73682461       -61857.748     0.329
   4   2p3/2  1/2  -2   3     -40.10322774        11702.956     0.335
   4   2p1/2  1/2   1   3     -40.73736919        61907.578    -0.334
   4   2p3/2  3/2  -2   3     -40.10267189        35187.338     0.998
                                                     -0.030    -0.000

   4   3s1/2 -1/2  -1  11      -4.49117461       -29941.840    -1.000
   4   3s1/2  1/2  -1   3      -4.48616510        29936.819     1.000
                                                     -5.021     0.000

   4   3p3/2 -3/2  -2  14      -2.38413673        -4284.825    -1.000
   4   3p3/2 -1/2  -2   4      -2.38244147        -1511.923    -0.275
   4   3p1/2 -1/2   1   5      -2.45765843        -7477.674     0.275
   4   3p3/2  1/2  -2   4      -2.38081967         1358.466     0.388
   4   3p1/2  1/2   1   4      -2.45928744         7632.257    -0.388
   4   3p3/2  3/2  -2   3      -2.37926254         4283.698     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.116
                                      (S)             7.148
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000605

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41293470      -345275.392    -0.997
   5   1s1/2  1/2  -1   2    -109.41294244       345275.408     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.76987452       -23351.211    -1.000
   5   2s1/2  1/2  -1   2      -6.76987925        23351.233     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98082713        -3547.256    -1.000
   5   2p3/2 -1/2  -2   3      -3.98082871        -1182.275    -0.333
   5   2p1/2 -1/2   1   5      -4.01318576        -6011.006     0.333
   5   2p3/2  1/2  -2   3      -3.98083029         1182.564     0.333
   5   2p1/2  1/2   1   3      -4.01318417         6010.712    -0.333
   5   2p3/2  3/2  -2   2      -3.98083186         3547.260     1.000
                                                     -0.000     0.000

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


          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    -355.64851520     -1761353.510    -0.992
   6   1s1/2  1/2  -1   2    -355.64850479      1761353.565     0.992
                                                      0.055    -0.000

   6   2s1/2 -1/2  -1   8     -38.16142144      -154128.425    -0.999
   6   2s1/2  1/2  -1   3     -38.16135660       154128.733     0.999
                                                      0.308    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402930       -25845.812    -0.998
   6   2p3/2 -1/2  -2   3     -31.29401073        -8616.231    -0.333
   6   2p1/2 -1/2   1   5     -31.71698055       -45066.052     0.332
   6   2p3/2  1/2  -2   3     -31.29399216         8614.328     0.333
   6   2p1/2  1/2   1   3     -31.71699886        45067.904    -0.332
   6   2p3/2  3/2  -2   2     -31.29397359        25845.863     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39230172       -21258.661    -1.000
   6   3s1/2  1/2  -1   3      -3.39209837        21258.705     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  15      -1.65841389        -2974.994    -1.000
   6   3p3/2 -1/2  -2   4      -1.65834388         -995.313    -0.329
   6   3p1/2 -1/2   1   5      -1.70654650        -5198.217     0.329
   6   3p3/2  1/2  -2   3      -1.65827407          988.071     0.337
   6   3p1/2  1/2   1   3      -1.70661619         5205.432    -0.337
   6   3p3/2  3/2  -2   3      -1.65820446         2975.018     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.404
                                      (S)             0.407
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05597492     -2023733.397    -0.991
   7   1s1/2  1/2  -1   2    -392.05597029      2023733.461     0.991
                                                      0.064    -0.000

   7   2s1/2 -1/2  -1   7     -43.01219191      -180157.153    -0.998
   7   2s1/2  1/2  -1   3     -43.01192506       180158.626     0.998
                                                      1.473    -0.000

   7   2p3/2 -3/2  -2   9     -35.61613853       -30275.799    -0.998
   7   2p3/2 -1/2  -2   3     -35.61606797       -10095.416    -0.332
   7   2p1/2 -1/2   1   5     -36.13628660       -53009.841     0.331
   7   2p3/2  1/2  -2   3     -35.61599743        10088.537     0.333
   7   2p1/2  1/2   1   3     -36.13635570        53016.470    -0.332
   7   2p3/2  3/2  -2   3     -35.61592691        30276.047     0.998
                                                     -0.003    -0.000

   7   3s1/2 -1/2  -1  10      -3.95497164       -25415.968    -1.000
   7   3s1/2  1/2  -1   3      -3.95427061        25415.501     1.000
                                                     -0.467     0.000

   7   3p3/2 -3/2  -2  14      -2.03605663        -3606.025    -1.000
   7   3p3/2 -1/2  -2   4      -2.03582501        -1213.529    -0.323
   7   3p1/2 -1/2   1   5      -2.09716598        -6322.013     0.323
   7   3p3/2  1/2  -2   3      -2.03559514         1190.827     0.343
   7   3p1/2  1/2   1   3      -2.09739645         6344.808    -0.343
   7   3p3/2  3/2  -2   3      -2.03536697         3605.930     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      1.065
                                      (S)             1.070
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22006701     -2312162.613    -0.990
   8   1s1/2  1/2  -1   2    -430.22010000      2312161.533     0.990
                                                     -1.080     0.000

   8   2s1/2 -1/2  -1   7     -48.06135410      -209128.462    -0.998
   8   2s1/2  1/2  -1   3     -48.06798328       209091.560     0.998
                                                    -36.901     0.000

   8   2p3/2 -3/2  -2   9     -40.11674579       -35189.877    -0.998
   8   2p3/2 -1/2  -2   4     -40.11846760       -11649.294    -0.340
   8   2p1/2 -1/2   1   5     -40.75379545       -61959.962     0.339
   8   2p3/2  1/2  -2   3     -40.12019857        11810.488     0.325
   8   2p1/2  1/2   1   3     -40.75210279        61805.095    -0.324
   8   2p3/2  3/2  -2   3     -40.12193884        35183.644     0.998
                                                      0.094     0.000

   8   3s1/2 -1/2  -1  11      -4.49492936       -29945.638    -1.000
   8   3s1/2  1/2  -1   3      -4.51046837        29961.723     1.000
                                                     16.084    -0.000

   8   3p3/2 -3/2  -2  14      -2.38743162        -4286.300    -1.000
   8   3p3/2 -1/2  -2   4      -2.39184784        -1255.404    -0.490
   8   3p1/2 -1/2   1   5      -2.47491596        -7744.377     0.490
   8   3p3/2  1/2  -2   4      -2.39679589         1737.042     0.143
   8   3p1/2  1/2   1   4      -2.46994475         7259.102    -0.143
   8   3p3/2  3/2  -2   3      -2.40253137         4289.938     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.802
                                      (S)           -21.897
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001423


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330544447
                  INT       -0.0330544447     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001641550
                  INT       -0.0001641550     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000043369
                  INT        0.0000043369     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190354674
                  INT       -0.0190354674     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011078275
                  INT       -0.0011078275     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000850690
                  INT       -0.0000850690     RAT   1.0000000000
 IT   3  charge   DNS        0.0056353868
                  INT        0.0056353868     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035679589
                  INT       -0.0035679589     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000656659
                  INT        0.0000656659     RAT   1.0000000000
 IT   4  charge   DNS        0.0165086876
                  INT        0.0165086876     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033476190
                  INT       -0.0033476190     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000058033
                  INT       -0.0000058033     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704945
                  INT       -0.0332704945     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002347556
                  INT       -0.0002347556     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004389
                  INT       -0.0000004389     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523807731
                  INT       -0.0523807731     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009013819
                  INT       -0.0009013819     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000096560
                  INT        0.0000096560     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486466728
                  INT       -0.0486466728     RAT   1.0000000000
 IT   7  spin     DNS       -0.0004041057
                  INT       -0.0004041057     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000534253
                  INT       -0.0000534253     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346288110
                  INT       -0.0346288110     RAT   1.0000000000
 IT   8  spin     DNS        0.0055097928
                  INT        0.0055097928     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004207449
                  INT       -0.0004207449     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999515299
 <SCF>:     TOTDOSEF    28.9697840437  TOTDOSEFX   28.9697840437

 <CHRDNS>:  TOTNOS       8.9999515299  DQ          -0.0000484701
 <CHRDNS>:  TOTDOS      28.9697840437  TOTDOSX     28.9697840437


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004847 els.
 E_F CORRECTION      0.00000167
 NEW FERMI ENERGY    0.69989069


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0018  -0.0005  -0.00000  0.00000    -1.32 s      0.01
  p    1.4788   1.5336    0.0209  -0.0010   0.00050 -0.00001    -0.00 ns     0.00
  d    1.4089   0.3189    0.0328   0.0007  -0.00130 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0070   0.0006  -0.00030  0.00001   -0.01
 sum   3.3665   2.9643    0.0624  -0.0002  -0.00110 -0.00002    -1.33 v+c   -1.32
 E_band         1.28637353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0014  -0.0005  -0.00000  0.00000    -2.75 s      1.50
  p    2.5356   0.6582   -0.0132  -0.0010   0.00014 -0.00004    -0.04 ns    -0.01
  d   17.5681   2.6068   -0.6640  -0.0139   0.03525 -0.00026    -0.02 cor    1.49
  f    0.3687   0.0666    0.0067   0.0005  -0.00021  0.00001   -0.01
 sum  20.6212   3.8951   -0.6691  -0.0149   0.03518 -0.00029    -2.82 v+c   -1.33
 E_band         2.22563174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0016  -0.0009  -0.00000  0.00000    -5.07 s      4.93
  p    2.3455   0.7245   -0.0029  -0.0017   0.00024 -0.00003    -0.02 ns    -0.03
  d   17.1263   3.5932   -0.2477  -0.0487   0.01104  0.00071     0.36 cor    4.90
  f    0.3562   0.0633    0.0065   0.0005  -0.00022  0.00001   -0.01
 sum  19.9719   4.9877   -0.2425  -0.0508   0.01106  0.00070    -4.72 v+c    0.18
 E_band         2.87466907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0011  -0.00000  0.00000    -6.25 s      7.15
  p    2.2751   0.7667    0.0010  -0.0020   0.00027 -0.00003    -0.00 ns    -0.03
  d   15.1011   4.5978    0.2219  -0.0734  -0.01096  0.00064     0.55 cor    7.12
  f    0.3438   0.0604    0.0064   0.0005  -0.00022  0.00001   -0.01
 sum  17.8632   6.0656    0.2309  -0.0760  -0.01091  0.00063    -5.71 v+c    1.40
 E_band         3.50529205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0072   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4086   1.5386    0.0205  -0.0004  -0.00027  0.00001     0.01 ns    -0.00
  d    1.8659   0.3740   -0.0113  -0.0015   0.00093 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0009  -0.0004   0.00003 -0.00000    0.01
 sum   3.8362   3.0146    0.0156  -0.0020   0.00070 -0.00001     1.19 v+c    1.22
 E_band         1.26221476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.70 s      0.41
  p    1.9014   0.7294    0.0114  -0.0014  -0.00037  0.00001     0.02 ns    -0.00
  d   11.3486   2.5898    0.2351  -0.0031  -0.00995  0.00007     0.03 cor    0.40
  f    0.3504   0.0690   -0.0004  -0.0005   0.00003 -0.00001    0.01
 sum  13.8077   3.9391    0.2520  -0.0051  -0.01029  0.00007    -0.65 v+c   -0.25
 E_band         2.15842483 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0061  -0.0002  -0.00000  0.00000    -0.86 s      1.07
  p    1.8146   0.7871    0.0138  -0.0014  -0.00038  0.00001     0.02 ns    -0.01
  d   16.3517   3.5850    0.4032  -0.0022  -0.01472 -0.00012    -0.03 cor    1.06
  f    0.3364   0.0659   -0.0006  -0.0004   0.00003 -0.00001    0.01
 sum  18.7132   5.0295    0.4226  -0.0043  -0.01507 -0.00011    -0.86 v+c    0.21
 E_band         2.80028011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0061   0.0021  -0.00000 -0.00000    12.49 s    -21.90
  p    1.8028   0.8184    0.0107   0.0021  -0.00032 -0.00002    -0.05 ns     0.10
  d   21.3048   4.6082    0.7157   0.2181   0.07074 -0.00318    -2.14 cor  -21.80
  f    0.3230   0.0630   -0.0003  -0.0003   0.00003 -0.00000    0.00
 sum  23.6473   6.1095    0.7322   0.2219   0.07046 -0.00320    10.30 v+c  -11.50
 E_band         3.45149276 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9698   9.0000             0.0149           -0.00045
 E_band         4.88189718 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964336682783111     
 <SCF>:   QEL    21.895098499556159     
 <SCF>:   QEL    22.987740197858308     
 <SCF>:   QEL    24.065628334000731     
 <SCF>:   QEL    13.014604770785557     
 <SCF>:   QEL    21.939050791494523     
 <SCF>:   QEL    23.029499384244058     
 <SCF>:   QEL    24.109455630378253     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96434  -0.03566   0.00000    1  -0.00828   0.00580
       2   721  22  21.89510  -0.10490  -0.00000    1  -0.00828   0.00580
       3   721  23  22.98774  -0.01226  -0.00000    1  -0.00828   0.00580
       4   721  24  24.06563   0.06563   0.00000    1  -0.00828   0.00580
       5   721  13  13.01460   0.01460  -0.00000    2   0.00828  -0.00580
       6   721  22  21.93905  -0.06095   0.00000    2   0.00828  -0.00580
       7   721  23  23.02950   0.02950  -0.00000    2   0.00828  -0.00580
       8   721  24  24.10946   0.10946   0.00000    2   0.00828  -0.00580

     total energy       -3090.30328482

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.0620D-04     B =  1.5290D-04
     rms-error for type  2:  V =  1.0126D-03     B =  7.9004D-04
     rms-error for type  3:  V =  1.0912D-04     B =  6.2340D-04
     rms-error for type  4:  V =  2.2970D-04     B =  2.4381D-04
     rms-error for type  5:  V =  2.9056D-04     B =  7.9943D-05
     rms-error for type  6:  V =  7.5330D-05     B =  3.5571D-04
     rms-error for type  7:  V =  4.2232D-04     B =  1.7667D-03
     rms-error for type  8:  V =  7.0616D-04     B =  1.4051D-04
     iter.  37     average:  V =  1.0126D-03     B =  1.7667D-03

     execution time for last iteration        13.371 sec


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


 *******************************************************************************
  37 ERR 0.101E-02 0.177E-02 EF  0.69989  0.00000 D  28.970 M   0.0149  -0.0005
     ETOT      -3090.30328482    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750960     2     4    core     -
          Al     1  13   2  p  1/2      -3.994038
          Al     1  13   2  p  3/2      -3.961717     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619530     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686055
          Ti     2  22   2  p  3/2     -31.263056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367904     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.028943     2     2    core     -
          V      3  23   2  s  1/2     -42.984509     2     4    core     -
          V      3  23   2  p  1/2     -36.108841
          V      3  23   2  p  3/2     -35.588551     6    10    core     -
          V      3  23   3  s  1/2      -3.931649     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014118     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203033     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048856     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737020
          Cr     4  24   2  p  3/2     -40.103432     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488670     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458404
          Cr     4  24   3  p  3/2      -2.381701     6    18    core     -

          Al     5  13   1  s  1/2    -109.412929     2     2    core     -
          Al     5  13   2  s  1/2      -6.769886     2     4    core     -
          Al     5  13   2  p  1/2      -4.013193
          Al     5  13   2  p  3/2      -3.980838     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648461     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716970
          Ti     6  22   2  p  3/2     -31.293982     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658312     6    18    core     -

          V      7  23   1  s  1/2    -392.055919     2     2    core     -
          V      7  23   2  s  1/2     -43.012037     2     4    core     -
          V      7  23   2  p  1/2     -36.136296
          V      7  23   2  p  3/2     -35.616008     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219963     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752875
          Cr     8  24   2  p  3/2     -40.119278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502702     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471774
          Cr     8  24   3  p  3/2      -2.394985     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722073      -345271.373    -0.997
   1   1s1/2  1/2  -1   2    -109.38720618       345271.388     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096834       -23336.940    -1.000
   1   2s1/2  1/2  -1   3      -6.75095223        23336.932     1.000
                                                     -0.008     0.000

   1   2p3/2 -3/2  -2  18      -3.96172613        -3543.838    -1.000
   1   2p3/2 -1/2  -2   3      -3.96171974        -1181.866    -0.333
   1   2p1/2 -1/2   1   5      -3.99403528        -6004.539     0.332
   1   2p3/2  1/2  -2   3      -3.96171336         1180.695     0.334
   1   2p1/2  1/2   1   3      -3.99404167         6005.709    -0.334
   1   2p3/2  3/2  -2   3      -3.96170698         3543.839     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    -355.61953465     -1761355.264    -0.992
   2   1s1/2  1/2  -1   2    -355.61952563      1761355.320     0.992
                                                      0.055    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036568      -154128.816    -0.999
   2   2s1/2  1/2  -1   3     -38.13006199       154130.437     0.999
                                                      1.621    -0.000

   2   2p3/2 -3/2  -2  10     -31.26317742       -25846.269    -0.998
   2   2p3/2 -1/2  -2   3     -31.26309623        -8619.627    -0.332
   2   2p1/2 -1/2   1   5     -31.68601556       -45063.977     0.331
   2   2p3/2  1/2  -2   3     -31.26301506         8611.318     0.333
   2   2p1/2  1/2   1   3     -31.68609520        45072.009    -0.332
   2   2p3/2  3/2  -2   3     -31.26293393        25846.543     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36835093       -21220.648    -1.000
   2   3s1/2  1/2  -1   3      -3.36745675        21220.432     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63644712        -2966.211    -1.000
   2   3p3/2 -1/2  -2   4      -1.63614821        -1004.479    -0.317
   2   3p1/2 -1/2   1   5      -1.68395182        -5171.036     0.317
   2   3p3/2  1/2  -2   3      -1.63585298          973.798     0.349
   2   3p1/2  1/2   1   3      -1.68424743         5201.763    -0.349
   2   3p3/2  3/2  -2   3      -1.63556132         2966.156     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.449
                                      (S)             1.460
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000734

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02894884     -2023732.844    -0.991
   3   1s1/2  1/2  -1   2    -392.02893741      2023733.033     0.991
                                                      0.189    -0.000

   3   2s1/2 -1/2  -1   7     -42.98512707      -180154.116    -0.998
   3   2s1/2  1/2  -1   3     -42.98389063       180160.900     0.998
                                                      6.784    -0.000

   3   2p3/2 -3/2  -2   9     -35.58903855       -30275.431    -0.998
   3   2p3/2 -1/2  -2   3     -35.58871299       -10107.901    -0.331
   3   2p1/2 -1/2   1   5     -36.10868243       -52997.999     0.330
   3   2p3/2  1/2  -2   3     -35.58838783        10076.189     0.334
   3   2p1/2  1/2   1   3     -36.10900087        53028.548    -0.333
   3   2p3/2  3/2  -2   3     -35.58806306        30276.579     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93325820       -25387.997    -1.000
   3   3s1/2  1/2  -1   3      -3.93003883        25385.902     1.000
                                                     -2.095     0.000

   3   3p3/2 -3/2  -2  14      -2.01569380        -3599.203    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460635        -1255.498    -0.286
   3   3p1/2 -1/2   1   5      -2.07505075        -6265.579     0.286
   3   3p3/2  1/2  -2   4      -2.01355679         1151.568     0.378
   3   3p1/2  1/2   1   4      -2.07610340         6369.986    -0.378
   3   3p3/2  3/2  -2   3      -2.01254140         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.851
                                      (S)             4.878
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000978

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20304382     -2312158.539    -0.990
   4   1s1/2  1/2  -1   2    -430.20302278      2312158.927     0.990
                                                      0.388    -0.000

   4   2s1/2 -1/2  -1   7     -48.04996772      -209102.020    -0.998
   4   2s1/2  1/2  -1   3     -48.04774356       209114.358     0.998
                                                     12.338    -0.000

   4   2p3/2 -3/2  -2   9     -40.10430526       -35185.267    -0.998
   4   2p3/2 -1/2  -2   3     -40.10372223       -11755.977    -0.330
   4   2p1/2 -1/2   1   5     -40.73673689       -61856.553     0.329
   4   2p3/2  1/2  -2   3     -40.10314025        11701.781     0.335
   4   2p1/2  1/2   1   3     -40.73730609        61908.635    -0.334
   4   2p3/2  3/2  -2   3     -40.10255931        35187.349     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49128720       -29941.886    -1.000
   4   3s1/2  1/2  -1   3      -4.48605288        29936.608     1.000
                                                     -5.278     0.000

   4   3p3/2 -3/2  -2  14      -2.38424647        -4284.839    -1.000
   4   3p3/2 -1/2  -2   4      -2.38247215        -1516.004    -0.272
   4   3p1/2 -1/2   1   5      -2.45762909        -7473.531     0.272
   4   3p3/2  1/2  -2   4      -2.38077820         1355.669     0.390
   4   3p1/2  1/2   1   4      -2.45933062         7635.050    -0.390
   4   3p3/2  3/2  -2   3      -2.37915462         4283.653     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      7.415
                                      (S)             7.448
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000628

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41292469      -345275.371    -0.997
   5   1s1/2  1/2  -1   2    -109.41293301       345275.387     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.76988311       -23351.209    -1.000
   5   2s1/2  1/2  -1   2      -6.76988851        23351.231     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98083476        -3547.255    -1.000
   5   2p3/2 -1/2  -2   3      -3.98083662        -1182.248    -0.333
   5   2p1/2 -1/2   1   5      -4.01319393        -6011.029     0.333
   5   2p3/2  1/2  -2   3      -3.98083847         1182.589     0.333
   5   2p1/2  1/2   1   3      -4.01319206         6010.684    -0.333
   5   2p3/2  3/2  -2   2      -3.98084033         3547.259     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64846674     -1761353.467    -0.992
   6   1s1/2  1/2  -1   2    -355.64845623      1761353.521     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139964      -154128.395    -0.999
   6   2s1/2  1/2  -1   2     -38.16134666       154128.637     0.999
                                                      0.242    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400513       -25845.803    -0.998
   6   2p3/2 -1/2  -2   3     -31.29398967        -8616.067    -0.333
   6   2p1/2 -1/2   1   5     -31.71696231       -45066.181     0.332
   6   2p3/2  1/2  -2   3     -31.29397421         8614.482     0.333
   6   2p1/2  1/2   1   3     -31.71697756        45067.725    -0.332
   6   2p3/2  3/2  -2   2     -31.29395875        25845.843     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39228761       -21258.651    -1.000
   6   3s1/2  1/2  -1   3      -3.39211953        21258.704     1.000
                                                      0.053    -0.000

   6   3p3/2 -3/2  -2  15      -1.65839970        -2974.992    -1.000
   6   3p3/2 -1/2  -2   4      -1.65834140         -994.701    -0.330
   6   3p1/2 -1/2   1   5      -1.70655554        -5198.828     0.330
   6   3p3/2  1/2  -2   3      -1.65828324          988.668     0.336
   6   3p1/2  1/2   1   3      -1.70661357         5204.832    -0.336
   6   3p3/2  3/2  -2   3      -1.65822522         2975.019     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.346
                                      (S)             0.349
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000258

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05592084     -2023733.356    -0.991
   7   1s1/2  1/2  -1   2    -392.05591623      2023733.412     0.991
                                                      0.056    -0.000

   7   2s1/2 -1/2  -1   7     -43.01213986      -180157.254    -0.998
   7   2s1/2  1/2  -1   3     -43.01193501       180158.383     0.998
                                                      1.129    -0.000

   7   2p3/2 -3/2  -2   9     -35.61608928       -30275.813    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603497       -10094.619    -0.332
   7   2p1/2 -1/2   1   5     -36.13626935       -53010.577     0.331
   7   2p3/2  1/2  -2   3     -35.61598066        10089.322     0.333
   7   2p1/2  1/2   1   3     -36.13632255        53015.681    -0.332
   7   2p3/2  3/2  -2   2     -35.61592637        30276.002     0.998
                                                     -0.002    -0.000

   7   3s1/2 -1/2  -1  10      -3.95489431       -25415.898    -1.000
   7   3s1/2  1/2  -1   3      -3.95435399        25415.544     1.000
                                                     -0.354     0.000

   7   3p3/2 -3/2  -2  14      -2.03598097        -3606.009    -1.000
   7   3p3/2 -1/2  -2   4      -2.03580243        -1210.867    -0.325
   7   3p1/2 -1/2   1   5      -2.09719441        -6324.683     0.325
   7   3p3/2  1/2  -2   3      -2.03562492         1193.338     0.341
   7   3p1/2  1/2   1   3      -2.09737235         6342.279    -0.341
   7   3p3/2  3/2  -2   3      -2.03544843         3605.941     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.827
                                      (S)             0.831
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000187

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21994611     -2312162.524    -0.990
   8   1s1/2  1/2  -1   2    -430.21997902      2312161.451     0.990
                                                     -1.073     0.000

   8   2s1/2 -1/2  -1   7     -48.06132260      -209128.166    -0.998
   8   2s1/2  1/2  -1   3     -48.06790308       209091.538     0.998
                                                    -36.628     0.000

   8   2p3/2 -3/2  -2   9     -40.11670085       -35189.819    -0.998
   8   2p3/2 -1/2  -2   4     -40.11841010       -11649.859    -0.340
   8   2p1/2 -1/2   1   5     -40.75372445       -61959.350     0.339
   8   2p3/2  1/2  -2   3     -40.12012838        11809.872     0.325
   8   2p1/2  1/2   1   3     -40.75204419        61805.617    -0.324
   8   2p3/2  3/2  -2   3     -40.12185583        35183.633     0.998
                                                      0.094     0.000

   8   3s1/2 -1/2  -1  11      -4.49498945       -29945.651    -1.000
   8   3s1/2  1/2  -1   3      -4.51041534        29961.602     1.000
                                                     15.951    -0.000

   8   3p3/2 -3/2  -2  14      -2.38748991        -4286.305    -1.000
   8   3p3/2 -1/2  -2   4      -2.39187823        -1256.249    -0.489
   8   3p1/2 -1/2   1   5      -2.47489243        -7743.497     0.489
   8   3p3/2  1/2  -2   4      -2.39679160         1734.301     0.144
   8   3p1/2  1/2   1   4      -2.46995608         7261.838    -0.144
   8   3p3/2  3/2  -2   3      -2.40248021         4289.913     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.654
                                      (S)           -21.749
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001414


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330556695
                  INT       -0.0330556695     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001634092
                  INT       -0.0001634092     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000043672
                  INT        0.0000043672     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190275414
                  INT       -0.0190275414     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010906414
                  INT       -0.0010906414     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000850837
                  INT       -0.0000850837     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391346
                  INT        0.0056391346     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035691373
                  INT       -0.0035691373     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000660790
                  INT        0.0000660790     RAT   1.0000000000
 IT   4  charge   DNS        0.0165022649
                  INT        0.0165022649     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033589798
                  INT       -0.0033589798     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000073878
                  INT       -0.0000073878     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332709704
                  INT       -0.0332709704     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002339773
                  INT       -0.0002339773     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002541
                  INT       -0.0000002541     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523841026
                  INT       -0.0523841026     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008926064
                  INT       -0.0008926064     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000102469
                  INT        0.0000102469     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486503158
                  INT       -0.0486503158     RAT   1.0000000000
 IT   7  spin     DNS       -0.0003621350
                  INT       -0.0003621350     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000555244
                  INT       -0.0000555244     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346353950
                  INT       -0.0346353950     RAT   1.0000000000
 IT   8  spin     DNS        0.0055071587
                  INT        0.0055071587     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004195531
                  INT       -0.0004195531     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000746000
 <SCF>:     TOTDOSEF    28.9682197938  TOTDOSEFX   28.9682197938

 <CHRDNS>:  TOTNOS       9.0000746000  DQ           0.0000746000
 <CHRDNS>:  TOTDOS      28.9682197938  TOTDOSX     28.9682197938


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00007460 els.
 E_F CORRECTION     -0.00000258
 NEW FERMI ENERGY    0.69988811


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0018  -0.0005  -0.00000  0.00000    -1.33 s      0.01
  p    1.4787   1.5336    0.0209  -0.0010   0.00049 -0.00001    -0.00 ns     0.00
  d    1.4089   0.3189    0.0330   0.0007  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0070   0.0006  -0.00029  0.00001   -0.01
 sum   3.3664   2.9643    0.0627  -0.0001  -0.00108 -0.00002    -1.35 v+c   -1.34
 E_band         1.28636567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0014  -0.0005  -0.00000  0.00000    -2.70 s      1.46
  p    2.5353   0.6582   -0.0129  -0.0010   0.00013 -0.00004    -0.04 ns    -0.01
  d   17.5673   2.6068   -0.6688  -0.0136   0.03521 -0.00027    -0.02 cor    1.45
  f    0.3687   0.0666    0.0067   0.0005  -0.00020  0.00001   -0.01
 sum  20.6201   3.8951   -0.6736  -0.0146   0.03513 -0.00029    -2.77 v+c   -1.32
 E_band         2.22563137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0015  -0.0009  -0.00000  0.00000    -5.02 s      4.88
  p    2.3452   0.7245   -0.0027  -0.0017   0.00023 -0.00003    -0.02 ns    -0.03
  d   17.1244   3.5932   -0.2536  -0.0484   0.01096  0.00071     0.36 cor    4.85
  f    0.3562   0.0633    0.0066   0.0005  -0.00022  0.00001   -0.01
 sum  19.9698   4.9877   -0.2481  -0.0505   0.01097  0.00069    -4.68 v+c    0.17
 E_band         2.87466197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0016  -0.0011  -0.00000  0.00000    -6.41 s      7.45
  p    2.2748   0.7667    0.0013  -0.0020   0.00026 -0.00003    -0.00 ns    -0.03
  d   15.0983   4.5979    0.2303  -0.0757  -0.01198  0.00066     0.57 cor    7.41
  f    0.3438   0.0604    0.0065   0.0005  -0.00021  0.00001   -0.01
 sum  17.8602   6.0656    0.2397  -0.0784  -0.01193  0.00065    -5.86 v+c    1.56
 E_band         3.50527309 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0072   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4086   1.5386    0.0205  -0.0003  -0.00027  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0110  -0.0016   0.00097 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0008  -0.0004   0.00004 -0.00000    0.01
 sum   3.8360   3.0146    0.0159  -0.0020   0.00074 -0.00000     1.21 v+c    1.25
 E_band         1.26220498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.65 s      0.35
  p    1.9012   0.7294    0.0116  -0.0014  -0.00038  0.00001     0.02 ns    -0.00
  d   11.3482   2.5898    0.2381  -0.0027  -0.01019  0.00007     0.02 cor    0.35
  f    0.3504   0.0690   -0.0004  -0.0005   0.00004 -0.00001    0.01
 sum  13.8071   3.9390    0.2553  -0.0048  -0.01052  0.00007    -0.59 v+c   -0.25
 E_band         2.15841051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0061  -0.0002  -0.00000  0.00000    -0.69 s      0.83
  p    1.8144   0.7871    0.0140  -0.0014  -0.00039  0.00001     0.02 ns    -0.00
  d   16.3518   3.5850    0.4096  -0.0004  -0.01491 -0.00015    -0.04 cor    0.83
  f    0.3363   0.0659   -0.0005  -0.0004   0.00004 -0.00001    0.01
 sum  18.7131   5.0295    0.4292  -0.0024  -0.01526 -0.00015    -0.70 v+c    0.12
 E_band         2.80027025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2167   0.6199    0.0061   0.0021  -0.00000 -0.00000    12.43 s    -21.75
  p    1.8026   0.8183    0.0109   0.0021  -0.00033 -0.00002    -0.05 ns     0.09
  d   21.3055   4.6082    0.7154   0.2169   0.07001 -0.00317    -2.13 cor  -21.65
  f    0.3230   0.0630   -0.0003  -0.0003   0.00004 -0.00000    0.00
 sum  23.6478   6.1095    0.7323   0.2207   0.06972 -0.00319    10.25 v+c  -11.40
 E_band         3.45149072 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9682   9.0000             0.0148           -0.00045
 E_band         4.88187702 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964333617524696     
 <SCF>:   QEL    21.895110111588220     
 <SCF>:   QEL    22.987743561130333     
 <SCF>:   QEL    24.065636164040743     
 <SCF>:   QEL    13.014596494597916     
 <SCF>:   QEL    21.939042778580838     
 <SCF>:   QEL    23.029500318771444     
 <SCF>:   QEL    24.109461335983667     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96433  -0.03567  -0.00000    1  -0.00828   0.00580
       2   721  22  21.89511  -0.10489   0.00000    1  -0.00828   0.00580
       3   721  23  22.98774  -0.01226  -0.00000    1  -0.00828   0.00580
       4   721  24  24.06564   0.06564   0.00000    1  -0.00828   0.00580
       5   721  13  13.01460   0.01460   0.00000    2   0.00828  -0.00580
       6   721  22  21.93904  -0.06096   0.00000    2   0.00828  -0.00580
       7   721  23  23.02950   0.02950  -0.00000    2   0.00828  -0.00580
       8   721  24  24.10946   0.10946  -0.00000    2   0.00828  -0.00580

     total energy       -3090.30328513

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.6359D-04     B =  1.2831D-04
     rms-error for type  2:  V =  8.9076D-04     B =  7.2446D-04
     rms-error for type  3:  V =  1.2407D-04     B =  5.5476D-04
     rms-error for type  4:  V =  1.7172D-04     B =  1.7503D-04
     rms-error for type  5:  V =  2.9153D-04     B =  7.5129D-05
     rms-error for type  6:  V =  1.2418D-04     B =  2.6981D-04
     rms-error for type  7:  V =  4.6948D-04     B =  1.6297D-03
     rms-error for type  8:  V =  6.3829D-04     B =  1.1100D-04
     iter.  38     average:  V =  8.9076D-04     B =  1.6297D-03

     execution time for last iteration        13.372 sec


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


 *******************************************************************************
  38 ERR 0.891E-03 0.163E-02 EF  0.69989 -0.00000 D  28.968 M   0.0148  -0.0005
     ETOT      -3090.30328513    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387159     2     2    core     -
          Al     1  13   2  s  1/2      -6.750963     2     4    core     -
          Al     1  13   2  p  1/2      -3.994039
          Al     1  13   2  p  3/2      -3.961717     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619422     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130137     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685974
          Ti     2  22   2  p  3/2     -31.262975     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684087
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.028942     2     2    core     -
          V      3  23   2  s  1/2     -42.984500     2     4    core     -
          V      3  23   2  p  1/2     -36.108833
          V      3  23   2  p  3/2     -35.588543     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202944     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048785     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736946
          Cr     4  24   2  p  3/2     -40.103358     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488668     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458404
          Cr     4  24   3  p  3/2      -2.381700     6    18    core     -

          Al     5  13   1  s  1/2    -109.412914     2     2    core     -
          Al     5  13   2  s  1/2      -6.769906     2     4    core     -
          Al     5  13   2  p  1/2      -4.013212
          Al     5  13   2  p  3/2      -3.980857     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648387     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161340     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716932
          Ti     6  22   2  p  3/2     -31.293944     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392207     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.055875     2     2    core     -
          V      7  23   2  s  1/2     -43.012019     2     4    core     -
          V      7  23   2  p  1/2     -36.136274
          V      7  23   2  p  3/2     -35.615986     6    10    core     -
          V      7  23   3  s  1/2      -3.954629     2    12    core     -
          V      7  23   3  p  1/2      -2.097287
          V      7  23   3  p  3/2      -2.035719     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219788     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064504     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752756
          Cr     8  24   2  p  3/2     -40.119160     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471775
          Cr     8  24   3  p  3/2      -2.394987     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38716605      -345271.310    -0.997
   1   1s1/2  1/2  -1   2    -109.38715138       345271.321     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097093       -23336.919    -1.000
   1   2s1/2  1/2  -1   3      -6.75095493        23336.909     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96172625        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96172000        -1181.851    -0.333
   1   2p1/2 -1/2   1   5      -3.99403559        -6004.538     0.332
   1   2p3/2  1/2  -2   3      -3.96171375         1180.704     0.334
   1   2p1/2  1/2   1   3      -3.99404184         6005.684    -0.333
   1   2p3/2  3/2  -2   3      -3.96170751         3543.831     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    -355.61942553     -1761355.237    -0.992
   2   1s1/2  1/2  -1   2    -355.61941805      1761355.280     0.992
                                                      0.044    -0.000

   2   2s1/2 -1/2  -1   8     -38.13027269      -154128.805    -0.999
   2   2s1/2  1/2  -1   3     -38.13000129       154130.255     0.999
                                                      1.450    -0.000

   2   2p3/2 -3/2  -2  10     -31.26308326       -25846.264    -0.998
   2   2p3/2 -1/2  -2   3     -31.26301081        -8619.172    -0.332
   2   2p1/2 -1/2   1   5     -31.68593845       -45064.378     0.331
   2   2p3/2  1/2  -2   3     -31.26293838         8611.758     0.333
   2   2p1/2  1/2   1   3     -31.68600951        45071.544    -0.332
   2   2p3/2  3/2  -2   3     -31.26286598        25846.510     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828979       -21220.527    -1.000
   2   3s1/2  1/2  -1   3      -3.36749454        21220.311     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63638899        -2966.187    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612404        -1002.659    -0.319
   2   3p1/2 -1/2   1   5      -1.68395887        -5172.803     0.318
   2   3p3/2  1/2  -2   3      -1.63586199          975.427     0.348
   2   3p1/2  1/2   1   3      -1.68422131         5200.085    -0.347
   2   3p3/2  3/2  -2   3      -1.63560275         2966.130     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.268
                                      (S)             1.277
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000625

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02894687     -2023732.862    -0.991
   3   1s1/2  1/2  -1   2    -392.02893642      2023733.038     0.991
                                                      0.176    -0.000

   3   2s1/2 -1/2  -1   7     -42.98509325      -180154.247    -0.998
   3   2s1/2  1/2  -1   3     -42.98390754       180160.753     0.998
                                                      6.506    -0.000

   3   2p3/2 -3/2  -2   9     -35.58901041       -30275.455    -0.998
   3   2p3/2 -1/2  -2   3     -35.58869831       -10107.243    -0.331
   3   2p1/2 -1/2   1   5     -36.10868100       -52998.634     0.330
   3   2p3/2  1/2  -2   3     -35.58838658        10076.841     0.334
   3   2p1/2  1/2   1   3     -36.10898628        53027.921    -0.333
   3   2p3/2  3/2  -2   3     -35.58807522        30276.556     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319434       -25387.953    -1.000
   3   3s1/2  1/2  -1   3      -3.93010928        25385.937     1.000
                                                     -2.016     0.000

   3   3p3/2 -3/2  -2  14      -2.01563080        -3599.195    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459050        -1252.993    -0.288
   3   3p1/2 -1/2   1   5      -2.07507299        -6268.090     0.288
   3   3p3/2  1/2  -2   4      -2.01358490         1153.435     0.376
   3   3p1/2  1/2   1   4      -2.07608157         6368.110    -0.376
   3   3p3/2  3/2  -2   3      -2.01261074         3598.723     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.640
                                      (S)             4.665
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000927

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20295431     -2312158.517    -0.990
   4   1s1/2  1/2  -1   2    -430.20293280      2312158.945     0.990
                                                      0.428    -0.000

   4   2s1/2 -1/2  -1   7     -48.05003481      -209101.143    -0.998
   4   2s1/2  1/2  -1   3     -48.04753599       209115.020     0.998
                                                     13.878    -0.000

   4   2p3/2 -3/2  -2   9     -40.10433848       -35185.118    -0.998
   4   2p3/2 -1/2  -2   3     -40.10368360       -11759.331    -0.330
   4   2p1/2 -1/2   1   5     -40.73662768       -61853.293     0.329
   4   2p3/2  1/2  -2   3     -40.10303005        11698.472     0.335
   4   2p1/2  1/2   1   3     -40.73726685        61911.775    -0.334
   4   2p3/2  3/2  -2   3     -40.10237781        35187.461     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49160422       -29942.155    -1.000
   4   3s1/2  1/2  -1   3      -4.48573265        29936.135     1.000
                                                     -6.020     0.000

   4   3p3/2 -3/2  -2  14      -2.38455451        -4284.904    -1.000
   4   3p3/2 -1/2  -2   4      -2.38255469        -1527.731    -0.265
   4   3p1/2 -1/2   1   5      -2.45754533        -7461.679     0.264
   4   3p3/2  1/2  -2   4      -2.38065663         1347.900     0.397
   4   3p1/2  1/2   1   4      -2.45945204         7642.862    -0.397
   4   3p3/2  3/2  -2   3      -2.37884626         4283.549     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.249
                                      (S)             8.286
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000690

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41290980      -345275.320    -0.997
   5   1s1/2  1/2  -1   2    -109.41291903       345275.333     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76990244       -23351.222    -1.000
   5   2s1/2  1/2  -1   2      -6.76990894        23351.242     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98085311        -3547.255    -1.000
   5   2p3/2 -1/2  -2   3      -3.98085545        -1182.205    -0.333
   5   2p1/2 -1/2   1   5      -4.01321323        -6011.072     0.333
   5   2p3/2  1/2  -2   3      -3.98085778         1182.633     0.333
   5   2p1/2  1/2   1   3      -4.01321088         6010.640    -0.333
   5   2p3/2  3/2  -2   2      -3.98086011         3547.258     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64839282     -1761353.413    -0.992
   6   1s1/2  1/2  -1   2    -355.64838181      1761353.463     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16134665      -154128.414    -0.999
   6   2s1/2  1/2  -1   2     -38.16133430       154128.428     0.999
                                                      0.014    -0.000

   6   2p3/2 -3/2  -2  10     -31.29395168       -25845.803    -0.998
   6   2p3/2 -1/2  -2   4     -31.29394687        -8615.515    -0.333
   6   2p1/2 -1/2   1   5     -31.71692968       -45066.671     0.332
   6   2p3/2  1/2  -2   3     -31.29394206         8615.020     0.333
   6   2p1/2  1/2   1   3     -31.71693451        45067.165    -0.332
   6   2p3/2  3/2  -2   2     -31.29393725        25845.803     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39223056       -21258.618    -1.000
   6   3s1/2  1/2  -1   3      -3.39218378        21258.701     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65834326        -2974.985    -1.000
   6   3p3/2 -1/2  -2   3      -1.65832517         -992.605    -0.332
   6   3p1/2 -1/2   1   5      -1.70657909        -5200.919     0.332
   6   3p3/2  1/2  -2   3      -1.65830708          990.732     0.334
   6   3p1/2  1/2   1   3      -1.70659699         5202.757    -0.334
   6   3p3/2  3/2  -2   3      -1.65828901         2975.019     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.145
                                      (S)             0.146
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000172

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05587718     -2023733.337    -0.991
   7   1s1/2  1/2  -1   2    -392.05587220      2023733.359     0.991
                                                      0.022    -0.000

   7   2s1/2 -1/2  -1   7     -43.01199256      -180157.904    -0.998
   7   2s1/2  1/2  -1   2     -43.01204576       180157.599     0.998
                                                     -0.305     0.000

   7   2p3/2 -3/2  -2   9     -35.61596664       -30275.920    -0.998
   7   2p3/2 -1/2  -2   4     -35.61597984       -10091.321    -0.333
   7   2p1/2 -1/2   1   5     -36.13628075       -53013.723     0.332
   7   2p3/2  1/2  -2   2     -35.61599305        10092.608     0.333
   7   2p1/2  1/2   1   2     -36.13626786        53012.490    -0.332
   7   2p3/2  3/2  -2   2     -35.61600627        30275.867     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  10      -3.95456523       -25415.671    -1.000
   7   3s1/2  1/2  -1   3      -3.95469368        25415.792     1.000
                                                      0.121    -0.000

   7   3p3/2 -3/2  -2  14      -2.03565860        -3605.957    -1.000
   7   3p3/2 -1/2  -2   3      -2.03569891        -1200.004    -0.335
   7   3p1/2 -1/2   1   5      -2.09730720        -6335.606     0.335
   7   3p3/2  1/2  -2   3      -2.03573926         1203.992     0.331
   7   3p1/2  1/2   1   3      -2.09726659         6331.576    -0.331
   7   3p3/2  3/2  -2   3      -2.03577967         3605.999     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.161
                                      (S)            -0.162
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000024

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21977153     -2312162.447    -0.990
   8   1s1/2  1/2  -1   2    -430.21980399      2312161.397     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06128378      -209127.555    -0.998
   8   2s1/2  1/2  -1   3     -48.06772393       209091.714     0.998
                                                    -35.841     0.000

   8   2p3/2 -3/2  -2   9     -40.11663717       -35189.711    -0.998
   8   2p3/2 -1/2  -2   4     -40.11831020       -11651.509    -0.340
   8   2p1/2 -1/2   1   5     -40.75358676       -61957.680     0.339
   8   2p3/2  1/2  -2   3     -40.11999188        11808.113     0.326
   8   2p1/2  1/2   1   3     -40.75194229        61807.221    -0.325
   8   2p3/2  3/2  -2   3     -40.12168234        35183.657     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515228       -29945.708    -1.000
   8   3s1/2  1/2  -1   3      -4.51025356        29961.266     1.000
                                                     15.558    -0.000

   8   3p3/2 -3/2  -2  14      -2.38764884        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195689        -1258.699    -0.486
   8   3p1/2 -1/2   1   5      -2.47481717        -7740.946     0.486
   8   3p3/2  1/2  -2   4      -2.39677076         1726.483     0.149
   8   3p1/2  1/2   1   4      -2.46998088         7269.644    -0.148
   8   3p3/2  3/2  -2   3      -2.40232545         4289.842     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.240
                                      (S)           -21.333
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001390


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330556860
                  INT       -0.0330556860     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001667251
                  INT       -0.0001667251     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000045590
                  INT        0.0000045590     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190255748
                  INT       -0.0190255748     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010048997
                  INT       -0.0010048997     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000883429
                  INT       -0.0000883429     RAT   1.0000000000
 IT   3  charge   DNS        0.0056476866
                  INT        0.0056476866     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035739185
                  INT       -0.0035739185     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000662203
                  INT        0.0000662203     RAT   1.0000000000
 IT   4  charge   DNS        0.0164946016
                  INT        0.0164946016     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034220003
                  INT       -0.0034220003     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000121226
                  INT       -0.0000121226     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332709185
                  INT       -0.0332709185     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002339544
                  INT       -0.0002339544     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000003041
                  INT        0.0000003041     RAT   0.9999999997
 IT   6  charge   DNS       -0.0523874550
                  INT       -0.0523874550     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008817205
                  INT       -0.0008817205     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000119940
                  INT        0.0000119940     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486482582
                  INT       -0.0486482582     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002374826
                  INT       -0.0002374826     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000643472
                  INT       -0.0000643472     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346393539
                  INT       -0.0346393539     RAT   1.0000000000
 IT   8  spin     DNS        0.0054639804
                  INT        0.0054639804     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004170769
                  INT       -0.0004170769     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000787365
 <SCF>:     TOTDOSEF    28.9685208639  TOTDOSEFX   28.9685208639

 <CHRDNS>:  TOTNOS       9.0000787365  DQ           0.0000787365
 <CHRDNS>:  TOTDOS      28.9685208639  TOTDOSX     28.9685208639


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00007874 els.
 E_F CORRECTION     -0.00000272
 NEW FERMI ENERGY    0.69988539


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0017  -0.0005  -0.00000  0.00000    -1.43 s      0.00
  p    1.4787   1.5336    0.0202  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3189    0.0337   0.0008  -0.00122 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00027  0.00001   -0.01
 sum   3.3665   2.9643    0.0629   0.0000  -0.00101 -0.00002    -1.45 v+c   -1.45
 E_band         1.28635515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.54 s      1.28
  p    2.5353   0.6582   -0.0137  -0.0008   0.00008 -0.00004    -0.04 ns    -0.01
  d   17.5676   2.6068   -0.6905  -0.0124   0.03518 -0.00029    -0.03 cor    1.27
  f    0.3688   0.0666    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  20.6205   3.8951   -0.6960  -0.0132   0.03508 -0.00032    -2.62 v+c   -1.35
 E_band         2.22563225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0014  -0.0009  -0.00000  0.00000    -4.87 s      4.67
  p    2.3453   0.7244   -0.0035  -0.0015   0.00018 -0.00003    -0.02 ns    -0.03
  d   17.1246   3.5932   -0.2820  -0.0473   0.01113  0.00069     0.35 cor    4.64
  f    0.3562   0.0633    0.0068   0.0005  -0.00019  0.00001   -0.01
 sum  19.9700   4.9877   -0.2773  -0.0492   0.01112  0.00067    -4.55 v+c    0.09
 E_band         2.87465960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0015  -0.0012  -0.00000  0.00000    -6.91 s      8.29
  p    2.2749   0.7667    0.0008  -0.0020   0.00022 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5979    0.2476  -0.0826  -0.01483  0.00072     0.62 cor    8.25
  f    0.3438   0.0604    0.0066   0.0005  -0.00018  0.00001   -0.01
 sum  17.8564   6.0656    0.2565  -0.0853  -0.01480  0.00071    -6.30 v+c    1.94
 E_band         3.50523550 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.22 s      0.03
  p    1.4086   1.5386    0.0201  -0.0003  -0.00030  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0109  -0.0016   0.00106 -0.00001     0.01 cor    0.03
  f    0.3207   0.0630   -0.0009  -0.0004   0.00007 -0.00000    0.01
 sum   3.8360   3.0146    0.0156  -0.0019   0.00082 -0.00000     1.24 v+c    1.28
 E_band         1.26219699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0001  -0.00000  0.00000    -0.49 s      0.15
  p    1.9012   0.7294    0.0115  -0.0013  -0.00040  0.00001     0.02 ns    -0.00
  d   11.3486   2.5898    0.2449  -0.0018  -0.01094  0.00006     0.02 cor    0.15
  f    0.3504   0.0690   -0.0004  -0.0005   0.00006 -0.00000    0.01
 sum  13.8075   3.9390    0.2620  -0.0037  -0.01128  0.00007    -0.44 v+c   -0.29
 E_band         2.15839868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0001  -0.00000  0.00000    -0.05 s     -0.16
  p    1.8145   0.7871    0.0136  -0.0012  -0.00041  0.00001     0.02 ns     0.00
  d   16.3533   3.5850    0.4315   0.0067  -0.01548 -0.00029    -0.11 cor   -0.16
  f    0.3363   0.0659   -0.0006  -0.0004   0.00006 -0.00000    0.01
 sum  18.7147   5.0295    0.4507   0.0051  -0.01583 -0.00029    -0.13 v+c   -0.29
 E_band         2.80025782 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.23 s    -21.33
  p    1.8027   0.8184    0.0108   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3078   4.6082    0.7162   0.2133   0.06748 -0.00313    -2.10 cor  -21.24
  f    0.3230   0.0630   -0.0003  -0.0004   0.00006 -0.00000    0.00
 sum  23.6502   6.1095    0.7328   0.2171   0.06718 -0.00314    10.09 v+c  -11.15
 E_band         3.45151708 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9685   9.0000             0.0152           -0.00047
 E_band         4.88185860 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964316812995335     
 <SCF>:   QEL    21.895132627056913     
 <SCF>:   QEL    22.987741784279979     
 <SCF>:   QEL    24.065646120979110     
 <SCF>:   QEL    13.014596093312790     
 <SCF>:   QEL    21.939041541211214     
 <SCF>:   QEL    23.029480508700306     
 <SCF>:   QEL    24.109504892988110     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00828   0.00580
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00828   0.00580
       3   721  23  22.98774  -0.01226   0.00000    1  -0.00828   0.00580
       4   721  24  24.06565   0.06565  -0.00000    1  -0.00828   0.00580
       5   721  13  13.01460   0.01460   0.00000    2   0.00828  -0.00580
       6   721  22  21.93904  -0.06096  -0.00000    2   0.00828  -0.00580
       7   721  23  23.02948   0.02948   0.00000    2   0.00828  -0.00580
       8   721  24  24.10950   0.10950  -0.00000    2   0.00828  -0.00580

     total energy       -3090.30328555

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.7571D-04     B =  7.9538D-05
     rms-error for type  2:  V =  4.6956D-04     B =  3.9869D-04
     rms-error for type  3:  V =  2.1913D-04     B =  2.2528D-04
     rms-error for type  4:  V =  2.1287D-04     B =  4.3237D-05
     rms-error for type  5:  V =  3.8546D-04     B =  7.4662D-05
     rms-error for type  6:  V =  1.4196D-04     B =  9.9733D-05
     rms-error for type  7:  V =  1.2556D-04     B =  9.8623D-04
     rms-error for type  8:  V =  1.0403D-04     B =  1.3467D-04
     iter.  39     average:  V =  4.6956D-04     B =  9.8623D-04

     execution time for last iteration        13.381 sec


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


 *******************************************************************************
  39 ERR 0.470E-03 0.986E-03 EF  0.69989 -0.00000 D  28.969 M   0.0152  -0.0005
     ETOT      -3090.30328555    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387143     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619415     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130094     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685934
          Ti     2  22   2  p  3/2     -31.262934     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367879     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684077
          Ti     2  22   3  p  3/2      -1.635986     6    18    core     -

          V      3  23   1  s  1/2    -392.029051     2     2    core     -
          V      3  23   2  s  1/2     -42.984532     2     4    core     -
          V      3  23   2  p  1/2     -36.108874
          V      3  23   2  p  3/2     -35.588583     6    10    core     -
          V      3  23   3  s  1/2      -3.931653     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203110     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048827     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737003
          Cr     4  24   2  p  3/2     -40.103414     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458409
          Cr     4  24   3  p  3/2      -2.381705     6    18    core     -

          Al     5  13   1  s  1/2    -109.412947     2     2    core     -
          Al     5  13   2  s  1/2      -6.769964     2     4    core     -
          Al     5  13   2  p  1/2      -4.013267
          Al     5  13   2  p  3/2      -3.980912     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648377     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161317     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716909
          Ti     6  22   2  p  3/2     -31.293921     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392206     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.055916     2     2    core     -
          V      7  23   2  s  1/2     -43.012024     2     4    core     -
          V      7  23   2  p  1/2     -36.136283
          V      7  23   2  p  3/2     -35.615995     6    10    core     -
          V      7  23   3  s  1/2      -3.954632     2    12    core     -
          V      7  23   3  p  1/2      -2.097289
          V      7  23   3  p  3/2      -2.035721     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219856     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064491     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752752
          Cr     8  24   2  p  3/2     -40.119155     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38715030      -345271.309    -0.997
   1   1s1/2  1/2  -1   2    -109.38713477       345271.319     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099369       -23336.889    -1.000
   1   2s1/2  1/2  -1   3      -6.75097677        23336.879     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96174494        -3543.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96173835        -1181.879    -0.333
   1   2p1/2 -1/2   1   5      -3.99405352        -6004.494     0.332
   1   2p3/2  1/2  -2   3      -3.96173176         1180.671     0.334
   1   2p1/2  1/2   1   3      -3.99406011         6005.702    -0.334
   1   2p3/2  3/2  -2   3      -3.96172518         3543.824     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    -355.61941861     -1761355.310    -0.992
   2   1s1/2  1/2  -1   2    -355.61941171      1761355.348     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13022223      -154128.878    -0.999
   2   2s1/2  1/2  -1   3     -38.12996498       154130.253     0.999
                                                      1.375    -0.000

   2   2p3/2 -3/2  -2  10     -31.26303717       -25846.282    -0.998
   2   2p3/2 -1/2  -2   3     -31.26296855        -8618.980    -0.332
   2   2p1/2 -1/2   1   5     -31.68590018       -45064.587     0.331
   2   2p3/2  1/2  -2   3     -31.26289995         8611.957     0.333
   2   2p1/2  1/2   1   3     -31.68596749        45071.374    -0.332
   2   2p3/2  3/2  -2   3     -31.26283137        25846.515     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825466       -21220.401    -1.000
   2   3s1/2  1/2  -1   3      -3.36750296        21220.184     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635767        -2966.162    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610764        -1001.856    -0.319
   2   3p1/2 -1/2   1   5      -1.68395603        -5173.552     0.319
   2   3p3/2  1/2  -2   3      -1.63586019          976.142     0.347
   2   3p1/2  1/2   1   3      -1.68420386         5199.317    -0.347
   2   3p3/2  3/2  -2   3      -1.63561526         2966.104     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.187
                                      (S)             1.196
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000577

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02905607     -2023732.988    -0.991
   3   1s1/2  1/2  -1   2    -392.02904589      2023733.158     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98511470      -180154.449    -0.998
   3   2s1/2  1/2  -1   3     -42.98395011       180160.837     0.998
                                                      6.389    -0.000

   3   2p3/2 -3/2  -2   9     -35.58904227       -30275.498    -0.998
   3   2p3/2 -1/2  -2   3     -35.58873577       -10106.980    -0.331
   3   2p1/2 -1/2   1   5     -36.10872460       -52998.956     0.330
   3   2p3/2  1/2  -2   3     -35.58842962        10077.123     0.334
   3   2p1/2  1/2   1   3     -36.10902441        53027.719    -0.333
   3   2p3/2  3/2  -2   3     -35.58812382        30276.579     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316787       -25387.930    -1.000
   3   3s1/2  1/2  -1   3      -3.93013872        25385.949     1.000
                                                     -1.982     0.000

   3   3p3/2 -3/2  -2  14      -2.01560533        -3599.190    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458459        -1251.956    -0.289
   3   3p1/2 -1/2   1   5      -2.07508300        -6269.130     0.289
   3   3p3/2  1/2  -2   4      -2.01359728         1154.215     0.375
   3   3p1/2  1/2   1   4      -2.07607325         6367.325    -0.375
   3   3p3/2  3/2  -2   3      -2.01264030         3598.725     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.552
                                      (S)             4.577
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000906

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20312142     -2312158.706    -0.990
   4   1s1/2  1/2  -1   2    -430.20309940      2312159.146     0.990
                                                      0.440    -0.000

   4   2s1/2 -1/2  -1   7     -48.05011430      -209101.166    -0.998
   4   2s1/2  1/2  -1   3     -48.04753997       209115.463     0.998
                                                     14.297    -0.000

   4   2p3/2 -3/2  -2   9     -40.10442353       -35185.139    -0.998
   4   2p3/2 -1/2  -2   3     -40.10374885       -11760.277    -0.330
   4   2p1/2 -1/2   1   5     -40.73667472       -61852.499     0.329
   4   2p3/2  1/2  -2   3     -40.10307558        11697.581     0.335
   4   2p1/2  1/2   1   3     -40.73733318        61912.746    -0.334
   4   2p3/2  3/2  -2   3     -40.10240370        35187.552     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49169624       -29942.230    -1.000
   4   3s1/2  1/2  -1   3      -4.48564872        29936.019     1.000
                                                     -6.211     0.000

   4   3p3/2 -3/2  -2  14      -2.38464446        -4284.923    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258183        -1531.018    -0.262
   4   3p1/2 -1/2   1   5      -2.45752738        -7458.365     0.262
   4   3p3/2  1/2  -2   4      -2.38062737         1345.789     0.399
   4   3p1/2  1/2   1   4      -2.45949078         7644.991    -0.399
   4   3p3/2  3/2  -2   3      -2.37876567         4283.525     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.487
                                      (S)             8.525
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000708

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41294296      -345275.325    -0.997
   5   1s1/2  1/2  -1   2    -109.41295171       345275.338     0.997
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1  12      -6.76996137       -23351.216    -1.000
   5   2s1/2  1/2  -1   2      -6.76996734        23351.237     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.98090857        -3547.253    -1.000
   5   2p3/2 -1/2  -2   3      -3.98091070        -1182.223    -0.333
   5   2p1/2 -1/2   1   5      -4.01326826        -6011.050     0.333
   5   2p3/2  1/2  -2   3      -3.98091283         1182.614     0.333
   5   2p1/2  1/2   1   3      -4.01326612         6010.655    -0.333
   5   2p3/2  3/2  -2   2      -3.98091496         3547.256     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64838266     -1761353.452    -0.992
   6   1s1/2  1/2  -1   2    -355.64837141      1761353.500     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16131752      -154128.449    -0.999
   6   2s1/2  1/2  -1   2     -38.16131611       154128.401     0.999
                                                     -0.049     0.000

   6   2p3/2 -3/2  -2  10     -31.29392438       -25845.810    -0.998
   6   2p3/2 -1/2  -2   3     -31.29392242        -8615.369    -0.333
   6   2p1/2 -1/2   1   5     -31.71690811       -45066.816     0.332
   6   2p3/2  1/2  -2   3     -31.29392047         8615.167     0.333
   6   2p1/2  1/2   1   3     -31.71691014        45067.028    -0.332
   6   2p3/2  3/2  -2   2     -31.29391852        25845.800     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39221290       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39219912        21258.644     1.000
                                                      0.091    -0.000

   6   3p3/2 -3/2  -2  15      -1.65832698        -2974.973    -1.000
   6   3p3/2 -1/2  -2   3      -1.65831981         -992.034    -0.333
   6   3p1/2 -1/2   1   5      -1.70658446        -5201.469     0.333
   6   3p3/2  1/2  -2   3      -1.65831265          991.294     0.334
   6   3p1/2  1/2   1   3      -1.70659142         5202.172    -0.333
   6   3p3/2  3/2  -2   3      -1.65830548         2975.009     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:  0.00000147

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05591834     -2023733.413    -0.991
   7   1s1/2  1/2  -1   2    -392.05591297      2023733.420     0.991
                                                      0.008    -0.000

   7   2s1/2 -1/2  -1   7     -43.01194170      -180158.272    -0.998
   7   2s1/2  1/2  -1   3     -43.01210633       180157.346     0.998
                                                     -0.926     0.000

   7   2p3/2 -3/2  -2   9     -35.61593121       -30275.987    -0.998
   7   2p3/2 -1/2  -2   3     -35.61597354       -10089.906    -0.333
   7   2p1/2 -1/2   1   5     -36.13630355       -53015.114     0.332
   7   2p3/2  1/2  -2   3     -35.61601588        10094.034     0.332
   7   2p1/2  1/2   1   2     -36.13626215        53011.147    -0.332
   7   2p3/2  3/2  -2   2     -35.61605822        30275.829     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95442295       -25415.545    -1.000
   7   3s1/2  1/2  -1   3      -3.95484013        25415.874     1.000
                                                      0.330    -0.000

   7   3p3/2 -3/2  -2  14      -2.03551989        -3605.930    -1.000
   7   3p3/2 -1/2  -2   4      -2.03565368        -1195.418    -0.339
   7   3p1/2 -1/2   1   5      -2.09735717        -6340.209     0.339
   7   3p3/2  1/2  -2   3      -2.03578806         1208.692     0.327
   7   3p1/2  1/2   1   3      -2.09722223         6326.846    -0.327
   7   3p3/2  3/2  -2   3      -2.03592303         3606.020     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.585
                                      (S)            -0.589
  *********************************************************


          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    -430.21983998     -2312162.583    -0.990
   8   1s1/2  1/2  -1   2    -430.21987189      2312161.540     0.990
                                                     -1.043     0.000

   8   2s1/2 -1/2  -1   7     -48.06129077      -209127.566    -0.998
   8   2s1/2  1/2  -1   3     -48.06769161       209091.942     0.998
                                                    -35.625     0.000

   8   2p3/2 -3/2  -2   9     -40.11664803       -35189.724    -0.998
   8   2p3/2 -1/2  -2   4     -40.11831086       -11651.988    -0.340
   8   2p1/2 -1/2   1   5     -40.75357767       -61957.285     0.339
   8   2p3/2  1/2  -2   3     -40.11998223        11807.633     0.326
   8   2p1/2  1/2   1   3     -40.75194328        61807.749    -0.325
   8   2p3/2  3/2  -2   3     -40.12166228        35183.707     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49520034       -29945.647    -1.000
   8   3s1/2  1/2  -1   3      -4.51021022        29961.108     1.000
                                                     15.460    -0.000

   8   3p3/2 -3/2  -2  14      -2.38769743        -4286.315    -1.000
   8   3p3/2 -1/2  -2   4      -2.39198269        -1259.396    -0.485
   8   3p1/2 -1/2   1   5      -2.47479943        -7740.197     0.485
   8   3p3/2  1/2  -2   4      -2.39676840         1724.280     0.150
   8   3p1/2  1/2   1   4      -2.46999146         7271.817    -0.150
   8   3p3/2  3/2  -2   3      -2.40228536         4289.811     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.116
                                      (S)           -21.208
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330551179
                  INT       -0.0330551179     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001697596
                  INT       -0.0001697596     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000046595
                  INT        0.0000046595     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190266455
                  INT       -0.0190266455     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009670455
                  INT       -0.0009670455     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000905749
                  INT       -0.0000905749     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496625
                  INT        0.0056496625     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035776649
                  INT       -0.0035776649     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000658487
                  INT        0.0000658487     RAT   1.0000000000
 IT   4  charge   DNS        0.0164936999
                  INT        0.0164936999     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034529830
                  INT       -0.0034529830     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136146
                  INT       -0.0000136146     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707942
                  INT       -0.0332707942     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002349014
                  INT       -0.0002349014     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004760
                  INT        0.0000004760     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523871598
                  INT       -0.0523871598     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008850784
                  INT       -0.0008850784     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000125603
                  INT        0.0000125603     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486452279
                  INT       -0.0486452279     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001976391
                  INT       -0.0001976391     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000682597
                  INT       -0.0000682597     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346371534
                  INT       -0.0346371534     RAT   1.0000000000
 IT   8  spin     DNS        0.0054381643
                  INT        0.0054381643     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004168895
                  INT       -0.0004168895     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000526930
 <SCF>:     TOTDOSEF    28.9691305303  TOTDOSEFX   28.9691305303

 <CHRDNS>:  TOTNOS       9.0000526930  DQ           0.0000526930
 <CHRDNS>:  TOTDOS      28.9691305303  TOTDOSX     28.9691305303


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005269 els.
 E_F CORRECTION     -0.00000182
 NEW FERMI ENERGY    0.69988358


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.48 s      0.00
  p    1.4788   1.5336    0.0199  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0340   0.0008  -0.00121 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0628   0.0001  -0.00099 -0.00002    -1.50 v+c   -1.50
 E_band         1.28634873 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.20
  p    2.5354   0.6582   -0.0144  -0.0008   0.00007 -0.00004    -0.04 ns    -0.01
  d   17.5674   2.6068   -0.7001  -0.0119   0.03522 -0.00031    -0.03 cor    1.19
  f    0.3688   0.0666    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  20.6204   3.8952   -0.7064  -0.0126   0.03512 -0.00033    -2.57 v+c   -1.38
 E_band         2.22564102 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.83 s      4.58
  p    2.3454   0.7244   -0.0043  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1251   3.5932   -0.2946  -0.0468   0.01133  0.00068     0.35 cor    4.55
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9706   4.9877   -0.2907  -0.0487   0.01133  0.00066    -4.51 v+c    0.04
 E_band         2.87465595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.08 s      8.53
  p    2.2750   0.7667    0.0001  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0940   4.5978    0.2501  -0.0847  -0.01562  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0067   0.0005  -0.00018  0.00001   -0.01
 sum  17.8560   6.0656    0.2583  -0.0874  -0.01559  0.00073    -6.46 v+c    2.03
 E_band         3.50520768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.21 s      0.03
  p    1.4087   1.5386    0.0198  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0111  -0.0016   0.00107 -0.00000     0.01 cor    0.03
  f    0.3207   0.0630   -0.0010  -0.0005   0.00007 -0.00000    0.01
 sum   3.8361   3.0146    0.0151  -0.0019   0.00084  0.00000     1.24 v+c    1.27
 E_band         1.26219598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0001  -0.00000  0.00000    -0.46 s      0.09
  p    1.9013   0.7294    0.0111  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3488   2.5898    0.2461  -0.0015  -0.01119  0.00006     0.02 cor    0.09
  f    0.3504   0.0690   -0.0005  -0.0005   0.00007 -0.00000    0.01
 sum  13.8078   3.9390    0.2627  -0.0034  -0.01154  0.00007    -0.41 v+c   -0.32
 E_band         2.15839422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0000  -0.00000 -0.00000     0.21 s     -0.59
  p    1.8146   0.7871    0.0131  -0.0011  -0.00042  0.00001     0.02 ns     0.00
  d   16.3540   3.5850    0.4399   0.0097  -0.01566 -0.00035    -0.13 cor   -0.59
  f    0.3363   0.0659   -0.0006  -0.0004   0.00007 -0.00000    0.01
 sum  18.7155   5.0295    0.4585   0.0082  -0.01601 -0.00035     0.10 v+c   -0.48
 E_band         2.80024442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.15 s    -21.21
  p    1.8028   0.8184    0.0104   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3087   4.6083    0.7173   0.2123   0.06659 -0.00312    -2.09 cor  -21.12
  f    0.3230   0.0630   -0.0004  -0.0004   0.00007 -0.00000    0.00
 sum  23.6512   6.1096    0.7336   0.2160   0.06630 -0.00314    10.02 v+c  -11.10
 E_band         3.45154065 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9691   9.0000             0.0156           -0.00049
 E_band         4.88184754 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964303821075998     
 <SCF>:   QEL    21.895173235426530     
 <SCF>:   QEL    22.987749803103110     
 <SCF>:   QEL    24.065623557571751     
 <SCF>:   QEL    13.014606559415679     
 <SCF>:   QEL    21.939045841651627     
 <SCF>:   QEL    23.029459882067595     
 <SCF>:   QEL    24.109553252346764     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89517  -0.10483   0.00000    1  -0.00829   0.00581
       3   721  23  22.98775  -0.01225   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01461   0.01461   0.00000    2   0.00829  -0.00581
       6   721  22  21.93905  -0.06095   0.00000    2   0.00829  -0.00581
       7   721  23  23.02946   0.02946   0.00000    2   0.00829  -0.00581
       8   721  24  24.10955   0.10955  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328560

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5929D-04     B =  8.3318D-05
     rms-error for type  2:  V =  4.1699D-04     B =  2.3192D-04
     rms-error for type  3:  V =  1.8722D-04     B =  7.4991D-05
     rms-error for type  4:  V =  1.8070D-04     B =  8.6562D-05
     rms-error for type  5:  V =  2.6928D-04     B =  7.4663D-05
     rms-error for type  6:  V =  9.9282D-05     B =  2.1612D-04
     rms-error for type  7:  V =  2.6491D-04     B =  6.8896D-04
     rms-error for type  8:  V =  4.6345D-04     B =  1.4080D-04
     iter.  40     average:  V =  4.6345D-04     B =  6.8896D-04

     execution time for last iteration        13.385 sec


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


 *******************************************************************************
  40 ERR 0.463E-03 0.689E-03 EF  0.69988 -0.00000 D  28.969 M   0.0156  -0.0005
     ETOT      -3090.30328560    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387139     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619402     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130088     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685927
          Ti     2  22   2  p  3/2     -31.262928     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367878     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684076
          Ti     2  22   3  p  3/2      -1.635985     6    18    core     -

          V      3  23   1  s  1/2    -392.029029     2     2    core     -
          V      3  23   2  s  1/2     -42.984520     2     4    core     -
          V      3  23   2  p  1/2     -36.108860
          V      3  23   2  p  3/2     -35.588569     6    10    core     -
          V      3  23   3  s  1/2      -3.931651     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203091     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048819     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736993
          Cr     4  24   2  p  3/2     -40.103404     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.412944     2     2    core     -
          Al     5  13   2  s  1/2      -6.769962     2     4    core     -
          Al     5  13   2  p  1/2      -4.013265
          Al     5  13   2  p  3/2      -3.980910     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648368     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161313     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716905
          Ti     6  22   2  p  3/2     -31.293917     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.055903     2     2    core     -
          V      7  23   2  s  1/2     -43.012017     2     4    core     -
          V      7  23   2  p  1/2     -36.136275
          V      7  23   2  p  3/2     -35.615987     6    10    core     -
          V      7  23   3  s  1/2      -3.954630     2    12    core     -
          V      7  23   3  p  1/2      -2.097288
          V      7  23   3  p  3/2      -2.035720     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219847     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064489     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752749
          Cr     8  24   2  p  3/2     -40.119152     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38714710      -345271.305    -0.997
   1   1s1/2  1/2  -1   2    -109.38713134       345271.316     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099213       -23336.889    -1.000
   1   2s1/2  1/2  -1   3      -6.75097494        23336.879     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96174344        -3543.823    -1.000
   1   2p3/2 -1/2  -2   3      -3.96173674        -1181.889    -0.333
   1   2p1/2 -1/2   1   5      -3.99405180        -6004.483     0.332
   1   2p3/2  1/2  -2   3      -3.96173004         1180.660     0.334
   1   2p1/2  1/2   1   3      -3.99405850         6005.712    -0.334
   1   2p3/2  3/2  -2   3      -3.96172334         3543.824     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    -355.61940595     -1761355.300    -0.992
   2   1s1/2  1/2  -1   2    -355.61939904      1761355.338     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13021610      -154128.867    -0.999
   2   2s1/2  1/2  -1   3     -38.12995962       154130.238     0.999
                                                      1.371    -0.000

   2   2p3/2 -3/2  -2  10     -31.26303036       -25846.279    -0.998
   2   2p3/2 -1/2  -2   3     -31.26296194        -8618.968    -0.332
   2   2p1/2 -1/2   1   5     -31.68589372       -45064.592     0.331
   2   2p3/2  1/2  -2   3     -31.26289354         8611.967     0.333
   2   2p1/2  1/2   1   3     -31.68596083        45071.358    -0.332
   2   2p3/2  3/2  -2   3     -31.26282517        25846.511     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825241       -21220.396    -1.000
   2   3s1/2  1/2  -1   3      -3.36750313        21220.179     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635549        -2966.161    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610628        -1001.812    -0.319
   2   3p1/2 -1/2   1   5      -1.68395543        -5173.594     0.319
   2   3p3/2  1/2  -2   3      -1.63585965          976.182     0.347
   2   3p1/2  1/2   1   3      -1.68420246         5199.275    -0.347
   2   3p3/2  3/2  -2   3      -1.63561550         2966.103     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.182
                                      (S)             1.191
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000574

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02903403     -2023732.975    -0.991
   3   1s1/2  1/2  -1   2    -392.02902380      2023733.145     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98510139      -180154.431    -0.998
   3   2s1/2  1/2  -1   3     -42.98393840       180160.811     0.998
                                                      6.380    -0.000

   3   2p3/2 -3/2  -2   9     -35.58902801       -30275.494    -0.998
   3   2p3/2 -1/2  -2   3     -35.58872192       -10106.959    -0.331
   3   2p1/2 -1/2   1   5     -36.10871106       -52998.967     0.330
   3   2p3/2  1/2  -2   3     -35.58841618        10077.141     0.334
   3   2p1/2  1/2   1   3     -36.10901047        53027.691    -0.333
   3   2p3/2  3/2  -2   3     -35.58811079        30276.574     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316357       -25387.911    -1.000
   3   3s1/2  1/2  -1   3      -3.93013860        25385.933     1.000
                                                     -1.979     0.000

   3   3p3/2 -3/2  -2  14      -2.01560145        -3599.186    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458217        -1251.878    -0.289
   3   3p1/2 -1/2   1   5      -2.07508170        -6269.201     0.289
   3   3p3/2  1/2  -2   4      -2.01359621         1154.272     0.375
   3   3p1/2  1/2   1   4      -2.07607059         6367.260    -0.375
   3   3p3/2  3/2  -2   3      -2.01264051         3598.722     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.546
                                      (S)             4.571
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000904

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20310207     -2312158.693    -0.990
   4   1s1/2  1/2  -1   2    -430.20308006      2312159.129     0.990
                                                      0.437    -0.000

   4   2s1/2 -1/2  -1   7     -48.05009599      -209101.197    -0.998
   4   2s1/2  1/2  -1   3     -48.04754108       209115.384     0.998
                                                     14.188    -0.000

   4   2p3/2 -3/2  -2   9     -40.10440606       -35185.142    -0.998
   4   2p3/2 -1/2  -2   3     -40.10373647       -11760.037    -0.330
   4   2p1/2 -1/2   1   5     -40.73666719       -61852.718     0.329
   4   2p3/2  1/2  -2   3     -40.10306826        11697.812     0.335
   4   2p1/2  1/2   1   3     -40.73732070        61912.512    -0.334
   4   2p3/2  3/2  -2   3     -40.10240141        35187.537     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167245       -29942.199    -1.000
   4   3s1/2  1/2  -1   3      -4.48567056        29936.036     1.000
                                                     -6.163     0.000

   4   3p3/2 -3/2  -2  14      -2.38462139        -4284.917    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257510        -1530.162    -0.263
   4   3p1/2 -1/2   1   5      -2.45753230        -7459.224     0.263
   4   3p3/2  1/2  -2   4      -2.38063529         1346.335     0.398
   4   3p1/2  1/2   1   4      -2.45948097         7644.436    -0.398
   4   3p3/2  3/2  -2   3      -2.37878692         4283.529     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.423
                                      (S)             8.461
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000703

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41293968      -345275.322    -0.997
   5   1s1/2  1/2  -1   2    -109.41294818       345275.335     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76995930       -23351.216    -1.000
   5   2s1/2  1/2  -1   2      -6.76996498        23351.236     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.98090660        -3547.253    -1.000
   5   2p3/2 -1/2  -2   3      -3.98090861        -1182.233    -0.333
   5   2p1/2 -1/2   1   5      -4.01326605        -6011.039     0.333
   5   2p3/2  1/2  -2   3      -3.98091063         1182.603     0.333
   5   2p1/2  1/2   1   3      -4.01326402         6010.665    -0.333
   5   2p3/2  3/2  -2   2      -3.98091264         3547.256     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64837389     -1761353.445    -0.992
   6   1s1/2  1/2  -1   2    -355.64836261      1761353.493     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16131385      -154128.438    -0.999
   6   2s1/2  1/2  -1   2     -38.16131164       154128.394     0.999
                                                     -0.045     0.000

   6   2p3/2 -3/2  -2  10     -31.29392012       -25845.808    -0.998
   6   2p3/2 -1/2  -2   3     -31.29391796        -8615.379    -0.333
   6   2p1/2 -1/2   1   5     -31.71690340       -45066.802     0.332
   6   2p3/2  1/2  -2   3     -31.29391579         8615.156     0.333
   6   2p1/2  1/2   1   3     -31.71690563        45067.035    -0.332
   6   2p3/2  3/2  -2   2     -31.29391363        25845.798     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39221304       -21258.551    -1.000
   6   3s1/2  1/2  -1   3      -3.39219699        21258.641     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65832720        -2974.973    -1.000
   6   3p3/2 -1/2  -2   3      -1.65831928         -992.072    -0.333
   6   3p1/2 -1/2   1   5      -1.70658316        -5201.429     0.333
   6   3p3/2  1/2  -2   3      -1.65831136          991.255     0.334
   6   3p1/2  1/2   1   3      -1.70659088         5202.209    -0.334
   6   3p3/2  3/2  -2   3      -1.65830345         2975.008     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.093
                                      (S)             0.094
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000149

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05590583     -2023733.404    -0.991
   7   1s1/2  1/2  -1   2    -392.05590036      2023733.412     0.991
                                                      0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01193275      -180158.272    -0.998
   7   2s1/2  1/2  -1   3     -43.01210165       180157.321     0.998
                                                     -0.951     0.000

   7   2p3/2 -3/2  -2   9     -35.61592207       -30275.986    -0.998
   7   2p3/2 -1/2  -2   3     -35.61596551       -10089.851    -0.333
   7   2p1/2 -1/2   1   5     -36.13629656       -53015.161     0.332
   7   2p3/2  1/2  -2   3     -35.61600896        10094.087     0.332
   7   2p1/2  1/2   1   2     -36.13625408        53011.090    -0.332
   7   2p3/2  3/2  -2   2     -35.61605241        30275.824     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95441587       -25415.532    -1.000
   7   3s1/2  1/2  -1   3      -3.95484413        25415.871     1.000
                                                      0.339    -0.000

   7   3p3/2 -3/2  -2  14      -2.03551312        -3605.927    -1.000
   7   3p3/2 -1/2  -2   4      -2.03565049        -1195.243    -0.339
   7   3p1/2 -1/2   1   5      -2.09735761        -6340.382     0.339
   7   3p3/2  1/2  -2   3      -2.03578846         1208.873     0.327
   7   3p1/2  1/2   1   3      -2.09721906         6326.661    -0.327
   7   3p3/2  3/2  -2   3      -2.03592707         3606.019     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.601
                                      (S)            -0.605
  *********************************************************


          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    -430.21983059     -2312162.573    -0.990
   8   1s1/2  1/2  -1   2    -430.21986248      2312161.528     0.990
                                                     -1.045     0.000

   8   2s1/2 -1/2  -1   7     -48.06128394      -209127.579    -0.998
   8   2s1/2  1/2  -1   3     -48.06769418       209091.901     0.998
                                                    -35.678     0.000

   8   2p3/2 -3/2  -2   9     -40.11664142       -35189.725    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830667       -11651.876    -0.340
   8   2p1/2 -1/2   1   5     -40.75357589       -61957.386     0.339
   8   2p3/2  1/2  -2   3     -40.11998049        11807.748     0.326
   8   2p1/2  1/2   1   3     -40.75193910        61807.631    -0.325
   8   2p3/2  3/2  -2   3     -40.12166301        35183.699     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518865       -29945.644    -1.000
   8   3s1/2  1/2  -1   3      -4.51022060        29961.127     1.000
                                                     15.483    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768581        -4286.314    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197660        -1259.226    -0.486
   8   3p1/2 -1/2   1   5      -2.47480381        -7740.373     0.485
   8   3p3/2  1/2  -2   4      -2.39676912         1724.812     0.150
   8   3p1/2  1/2   1   4      -2.46998898         7271.286    -0.149
   8   3p3/2  3/2  -2   3      -2.40229521         4289.815     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.147
                                      (S)           -21.240
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330544194
                  INT       -0.0330544194     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001710433
                  INT       -0.0001710433     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000046757
                  INT        0.0000046757     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190308693
                  INT       -0.0190308693     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009630507
                  INT       -0.0009630507     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000912276
                  INT       -0.0000912276     RAT   1.0000000000
 IT   3  charge   DNS        0.0056489166
                  INT        0.0056489166     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035777564
                  INT       -0.0035777564     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000655530
                  INT        0.0000655530     RAT   1.0000000000
 IT   4  charge   DNS        0.0164966119
                  INT        0.0164966119     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034571062
                  INT       -0.0034571062     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000133405
                  INT       -0.0000133405     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332705017
                  INT       -0.0332705017     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002355260
                  INT       -0.0002355260     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004456
                  INT        0.0000004456     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523857156
                  INT       -0.0523857156     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008897495
                  INT       -0.0008897495     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000124491
                  INT        0.0000124491     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486427868
                  INT       -0.0486427868     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002050459
                  INT       -0.0002050459     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000684281
                  INT       -0.0000684281     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346344443
                  INT       -0.0346344443     RAT   1.0000000000
 IT   8  spin     DNS        0.0054313923
                  INT        0.0054313923     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004173444
                  INT       -0.0004173444     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999892678
 <SCF>:     TOTDOSEF    28.9700166419  TOTDOSEFX   28.9700166419

 <CHRDNS>:  TOTNOS       8.9999892678  DQ          -0.0000107322
 <CHRDNS>:  TOTDOS      28.9700166419  TOTDOSX     28.9700166419


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001073 els.
 E_F CORRECTION      0.00000037
 NEW FERMI ENERGY    0.69988395


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.49 s      0.00
  p    1.4788   1.5336    0.0197  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0340   0.0008  -0.00121 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0627   0.0000  -0.00099 -0.00002    -1.51 v+c   -1.51
 E_band         1.28635011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.50 s      1.19
  p    2.5356   0.6582   -0.0148  -0.0008   0.00007 -0.00004    -0.04 ns    -0.01
  d   17.5680   2.6068   -0.7009  -0.0119   0.03525 -0.00031    -0.03 cor    1.18
  f    0.3688   0.0666    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  20.6211   3.8952   -0.7076  -0.0126   0.03515 -0.00033    -2.58 v+c   -1.39
 E_band         2.22563762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.84 s      4.57
  p    2.3456   0.7244   -0.0046  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1260   3.5932   -0.2959  -0.0468   0.01143  0.00068     0.35 cor    4.55
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9717   4.9878   -0.2923  -0.0486   0.01143  0.00066    -4.52 v+c    0.03
 E_band         2.87465785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.05 s      8.46
  p    2.2751   0.7667   -0.0002  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2470  -0.0843  -0.01541  0.00074     0.63 cor    8.42
  f    0.3438   0.0604    0.0067   0.0005  -0.00018  0.00001   -0.01
 sum  17.8571   6.0656    0.2549  -0.0870  -0.01538  0.00072    -6.43 v+c    1.99
 E_band         3.50521473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.20 s      0.03
  p    1.4087   1.5386    0.0197  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0112  -0.0016   0.00106 -0.00000     0.01 cor    0.03
  f    0.3207   0.0630   -0.0010  -0.0005   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0148  -0.0019   0.00082  0.00000     1.22 v+c    1.26
 E_band         1.26219786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0001  -0.00000  0.00000    -0.47 s      0.09
  p    1.9014   0.7294    0.0108  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2452  -0.0016  -0.01116  0.00006     0.02 cor    0.09
  f    0.3504   0.0690   -0.0005  -0.0005   0.00006 -0.00000    0.01
 sum  13.8082   3.9391    0.2615  -0.0035  -0.01151  0.00007    -0.42 v+c   -0.33
 E_band         2.15839871 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0000  -0.00000 -0.00000     0.21 s     -0.60
  p    1.8147   0.7871    0.0129  -0.0011  -0.00042  0.00001     0.02 ns     0.00
  d   16.3541   3.5850    0.4394   0.0098  -0.01564 -0.00036    -0.13 cor   -0.60
  f    0.3363   0.0659   -0.0006  -0.0004   0.00006 -0.00000    0.01
 sum  18.7157   5.0295    0.4578   0.0082  -0.01599 -0.00035     0.10 v+c   -0.50
 E_band         2.80024790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.15 s    -21.24
  p    1.8029   0.8184    0.0102   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3088   4.6083    0.7177   0.2125   0.06665 -0.00312    -2.10 cor  -21.15
  f    0.3230   0.0630   -0.0004  -0.0004   0.00006 -0.00000    0.00
 sum  23.6514   6.1095    0.7337   0.2162   0.06635 -0.00314    10.02 v+c  -11.13
 E_band         3.45153215 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9700   9.0000             0.0158           -0.00049
 E_band         4.88185132 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964303431461643     
 <SCF>:   QEL    21.895165734934007     
 <SCF>:   QEL    22.987752065724273     
 <SCF>:   QEL    24.065628200069760     
 <SCF>:   QEL    13.014608663302111     
 <SCF>:   QEL    21.939051121198432     
 <SCF>:   QEL    23.029463700042605     
 <SCF>:   QEL    24.109533577786134     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89517  -0.10483  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98775  -0.01225   0.00000    1  -0.00829   0.00581
       4   721  24  24.06563   0.06563   0.00000    1  -0.00829   0.00581
       5   721  13  13.01461   0.01461  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93905  -0.06095   0.00000    2   0.00829  -0.00581
       7   721  23  23.02946   0.02946  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10953   0.10953   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328556

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.6412D-04     B =  8.2427D-05
     rms-error for type  2:  V =  3.2088D-04     B =  2.1794D-04
     rms-error for type  3:  V =  2.0967D-04     B =  6.1740D-05
     rms-error for type  4:  V =  1.7325D-04     B =  9.8490D-05
     rms-error for type  5:  V =  2.9612D-04     B =  7.4118D-05
     rms-error for type  6:  V =  5.6409D-05     B =  2.2192D-04
     rms-error for type  7:  V =  1.9937D-04     B =  6.6430D-04
     rms-error for type  8:  V =  2.1263D-04     B =  1.5715D-04
     iter.  41     average:  V =  3.2088D-04     B =  6.6430D-04

     execution time for last iteration        13.366 sec


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


 *******************************************************************************
  41 ERR 0.321E-03 0.664E-03 EF  0.69988  0.00000 D  28.970 M   0.0158  -0.0005
     ETOT      -3090.30328556    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387145     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619425     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130099     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685939
          Ti     2  22   2  p  3/2     -31.262940     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367878     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684077
          Ti     2  22   3  p  3/2      -1.635986     6    18    core     -

          V      3  23   1  s  1/2    -392.029050     2     2    core     -
          V      3  23   2  s  1/2     -42.984530     2     4    core     -
          V      3  23   2  p  1/2     -36.108872
          V      3  23   2  p  3/2     -35.588580     6    10    core     -
          V      3  23   3  s  1/2      -3.931651     2    12    core     -
          V      3  23   3  p  1/2      -2.075545
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203125     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048834     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737010
          Cr     4  24   2  p  3/2     -40.103421     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381705     6    18    core     -

          Al     5  13   1  s  1/2    -109.412948     2     2    core     -
          Al     5  13   2  s  1/2      -6.769964     2     4    core     -
          Al     5  13   2  p  1/2      -4.013267
          Al     5  13   2  p  3/2      -3.980911     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648381     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161317     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716910
          Ti     6  22   2  p  3/2     -31.293922     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.055917     2     2    core     -
          V      7  23   2  s  1/2     -43.012023     2     4    core     -
          V      7  23   2  p  1/2     -36.136282
          V      7  23   2  p  3/2     -35.615994     6    10    core     -
          V      7  23   3  s  1/2      -3.954630     2    12    core     -
          V      7  23   3  p  1/2      -2.097288
          V      7  23   3  p  3/2      -2.035721     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219878     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064502     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752764
          Cr     8  24   2  p  3/2     -40.119167     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38715296      -345271.312    -0.997
   1   1s1/2  1/2  -1   2    -109.38713709       345271.322     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099351       -23336.891    -1.000
   1   2s1/2  1/2  -1   3      -6.75097619        23336.881     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96174491        -3543.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96173816        -1181.894    -0.333
   1   2p1/2 -1/2   1   5      -3.99405317        -6004.480     0.332
   1   2p3/2  1/2  -2   3      -3.96173141         1180.656     0.334
   1   2p1/2  1/2   1   3      -3.99405992         6005.717    -0.334
   1   2p3/2  3/2  -2   3      -3.96172466         3543.824     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    -355.61942884     -1761355.316    -0.992
   2   1s1/2  1/2  -1   2    -355.61942193      1761355.354     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13022657      -154128.893    -0.999
   2   2s1/2  1/2  -1   3     -38.12997055       154130.262     0.999
                                                      1.368    -0.000

   2   2p3/2 -3/2  -2  10     -31.26304226       -25846.285    -0.998
   2   2p3/2 -1/2  -2   3     -31.26297396        -8618.964    -0.332
   2   2p1/2 -1/2   1   5     -31.68590596       -45064.607     0.331
   2   2p3/2  1/2  -2   3     -31.26290568         8611.975     0.333
   2   2p1/2  1/2   1   3     -31.68597295        45071.362    -0.332
   2   2p3/2  3/2  -2   3     -31.26283743        25846.517     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825242       -21220.408    -1.000
   2   3s1/2  1/2  -1   3      -3.36750456        21220.191     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635526        -2966.163    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610654        -1001.787    -0.319
   2   3p1/2 -1/2   1   5      -1.68395619        -5173.624     0.319
   2   3p3/2  1/2  -2   3      -1.63586038          976.207     0.347
   2   3p1/2  1/2   1   3      -1.68420274         5199.256    -0.347
   2   3p3/2  3/2  -2   3      -1.63561670         2966.105     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.180
                                      (S)             1.189
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000573

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02905485     -2023732.990    -0.991
   3   1s1/2  1/2  -1   2    -392.02904461      2023733.160     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98511109      -180154.456    -0.998
   3   2s1/2  1/2  -1   3     -42.98394831       180160.834     0.998
                                                      6.378    -0.000

   3   2p3/2 -3/2  -2   9     -35.58903901       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58873298       -10106.958    -0.331
   3   2p1/2 -1/2   1   5     -36.10872228       -52998.979     0.330
   3   2p3/2  1/2  -2   3     -35.58842730        10077.146     0.334
   3   2p1/2  1/2   1   3     -36.10902164        53027.698    -0.333
   3   2p3/2  3/2  -2   3     -35.58812197        30276.579     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316366       -25387.922    -1.000
   3   3s1/2  1/2  -1   3      -3.93013927        25385.943     1.000
                                                     -1.978     0.000

   3   3p3/2 -3/2  -2  14      -2.01560140        -3599.188    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458232        -1251.868    -0.289
   3   3p1/2 -1/2   1   5      -2.07508205        -6269.215     0.289
   3   3p3/2  1/2  -2   4      -2.01359655         1154.280     0.375
   3   3p1/2  1/2   1   4      -2.07607075         6367.256    -0.375
   3   3p3/2  3/2  -2   3      -2.01264103         3598.724     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.545
                                      (S)             4.570
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000904

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20313575     -2312158.718    -0.990
   4   1s1/2  1/2  -1   2    -430.20311371      2312159.154     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05011068      -209101.243    -0.998
   4   2s1/2  1/2  -1   3     -48.04755707       209115.423     0.998
                                                     14.180    -0.000

   4   2p3/2 -3/2  -2   9     -40.10442313       -35185.152    -0.998
   4   2p3/2 -1/2  -2   3     -40.10375388       -11760.025    -0.330
   4   2p1/2 -1/2   1   5     -40.73668511       -61852.750     0.329
   4   2p3/2  1/2  -2   3     -40.10308600        11697.831     0.335
   4   2p1/2  1/2   1   3     -40.73733829        61912.514    -0.334
   4   2p3/2  3/2  -2   3     -40.10241949        35187.546     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167190       -29942.210    -1.000
   4   3s1/2  1/2  -1   3      -4.48567280        29936.053     1.000
                                                     -6.157     0.000

   4   3p3/2 -3/2  -2  14      -2.38462082        -4284.919    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257549        -1530.112    -0.263
   4   3p1/2 -1/2   1   5      -2.45753344        -7459.281     0.263
   4   3p3/2  1/2  -2   4      -2.38063656         1346.369     0.398
   4   3p1/2  1/2   1   4      -2.45948123         7644.408    -0.398
   4   3p3/2  3/2  -2   3      -2.37878897         4283.532     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.421
                                      (S)             8.459
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000703

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41294352      -345275.327    -0.997
   5   1s1/2  1/2  -1   2    -109.41295193       345275.340     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76996134       -23351.215    -1.000
   5   2s1/2  1/2  -1   2      -6.76996692        23351.235     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.98090854        -3547.253    -1.000
   5   2p3/2 -1/2  -2   3      -3.98091051        -1182.237    -0.333
   5   2p1/2 -1/2   1   5      -4.01326791        -6011.035     0.333
   5   2p3/2  1/2  -2   3      -3.98091249         1182.599     0.333
   5   2p1/2  1/2   1   3      -4.01326592         6010.669    -0.333
   5   2p3/2  3/2  -2   2      -3.98091446         3547.256     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64838697     -1761353.457    -0.992
   6   1s1/2  1/2  -1   2    -355.64837569      1761353.506     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16131884      -154128.452    -0.999
   6   2s1/2  1/2  -1   2     -38.16131584       154128.412     0.999
                                                     -0.040     0.000

   6   2p3/2 -3/2  -2  10     -31.29392593       -25845.811    -0.998
   6   2p3/2 -1/2  -2   3     -31.29392356        -8615.391    -0.333
   6   2p1/2 -1/2   1   5     -31.71690886       -45066.798     0.332
   6   2p3/2  1/2  -2   3     -31.29392119         8615.147     0.333
   6   2p1/2  1/2   1   3     -31.71691129        45067.052    -0.332
   6   2p3/2  3/2  -2   2     -31.29391881        25845.802     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39221448       -21258.552    -1.000
   6   3s1/2  1/2  -1   3      -3.39219609        21258.642     1.000
                                                      0.090    -0.000

   6   3p3/2 -3/2  -2  15      -1.65832863        -2974.973    -1.000
   6   3p3/2 -1/2  -2   3      -1.65831995         -992.113    -0.333
   6   3p1/2 -1/2   1   5      -1.70658307        -5201.389     0.333
   6   3p3/2  1/2  -2   3      -1.65831126          991.215     0.334
   6   3p1/2  1/2   1   3      -1.70659155         5202.250    -0.334
   6   3p3/2  3/2  -2   3      -1.65830258         2975.008     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.097
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000150

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05591979     -2023733.418    -0.991
   7   1s1/2  1/2  -1   2    -392.05591429      2023733.425     0.991
                                                      0.007     0.000

   7   2s1/2 -1/2  -1   7     -43.01193594      -180158.301    -0.998
   7   2s1/2  1/2  -1   3     -43.01210920       180157.326     0.998
                                                     -0.975     0.000

   7   2p3/2 -3/2  -2   9     -35.61592670       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61597127       -10089.797    -0.333
   7   2p1/2 -1/2   1   5     -36.13630352       -53015.221     0.332
   7   2p3/2  1/2  -2   3     -35.61601585        10094.144     0.332
   7   2p1/2  1/2   1   2     -36.13625993        53011.043    -0.332
   7   2p3/2  3/2  -2   2     -35.61606044        30275.826     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95441071       -25415.529    -1.000
   7   3s1/2  1/2  -1   3      -3.95485024        25415.876     1.000
                                                      0.347    -0.000

   7   3p3/2 -3/2  -2  14      -2.03550815        -3605.926    -1.000
   7   3p3/2 -1/2  -2   4      -2.03564914        -1195.066    -0.339
   7   3p1/2 -1/2   1   5      -2.09736001        -6340.560     0.339
   7   3p3/2  1/2  -2   3      -2.03579078         1209.057     0.327
   7   3p1/2  1/2   1   3      -2.09721779         6326.476    -0.327
   7   3p3/2  3/2  -2   3      -2.03593308         3606.021     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.618
                                      (S)            -0.621
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000051

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21986199     -2312162.598    -0.990
   8   1s1/2  1/2  -1   2    -430.21989385      2312161.553     0.990
                                                     -1.045     0.000

   8   2s1/2 -1/2  -1   7     -48.06129676      -209127.622    -0.998
   8   2s1/2  1/2  -1   3     -48.06770750       209091.941     0.998
                                                    -35.681     0.000

   8   2p3/2 -3/2  -2   9     -40.11665651       -35189.734    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832188       -11651.873    -0.340
   8   2p1/2 -1/2   1   5     -40.75359141       -61957.408     0.339
   8   2p3/2  1/2  -2   3     -40.11999583        11807.757     0.326
   8   2p1/2  1/2   1   3     -40.75195450        61807.641    -0.325
   8   2p3/2  3/2  -2   3     -40.12167849        35183.708     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518806       -29945.651    -1.000
   8   3s1/2  1/2  -1   3      -4.51022109        29961.138     1.000
                                                     15.486    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768527        -4286.315    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197630        -1259.219    -0.486
   8   3p1/2 -1/2   1   5      -2.47480402        -7740.384     0.485
   8   3p3/2  1/2  -2   4      -2.39676912         1724.836     0.150
   8   3p1/2  1/2   1   4      -2.46998888         7271.265    -0.149
   8   3p3/2  3/2  -2   3      -2.40229562         4289.818     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.147
                                      (S)           -21.239
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330545213
                  INT       -0.0330545213     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001712475
                  INT       -0.0001712475     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000046808
                  INT        0.0000046808     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190307429
                  INT       -0.0190307429     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009620767
                  INT       -0.0009620767     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000913627
                  INT       -0.0000913627     RAT   1.0000000000
 IT   3  charge   DNS        0.0056489279
                  INT        0.0056489279     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035784362
                  INT       -0.0035784362     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000655132
                  INT        0.0000655132     RAT   1.0000000000
 IT   4  charge   DNS        0.0164963622
                  INT        0.0164963622     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034584969
                  INT       -0.0034584969     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000133499
                  INT       -0.0000133499     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332705646
                  INT       -0.0332705646     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002356457
                  INT       -0.0002356457     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004454
                  INT        0.0000004454     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859380
                  INT       -0.0523859380     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008906513
                  INT       -0.0008906513     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000124635
                  INT        0.0000124635     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486428261
                  INT       -0.0486428261     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002044855
                  INT       -0.0002044855     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000686003
                  INT       -0.0000686003     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346350816
                  INT       -0.0346350816     RAT   1.0000000000
 IT   8  spin     DNS        0.0054302226
                  INT        0.0054302226     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004174360
                  INT       -0.0004174360     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975628
 <SCF>:     TOTDOSEF    28.9699443227  TOTDOSEFX   28.9699443227

 <CHRDNS>:  TOTNOS       8.9999975628  DQ          -0.0000024372
 <CHRDNS>:  TOTDOS      28.9699443227  TOTDOSX     28.9699443227


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000244 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69988403


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.49 s      0.00
  p    1.4788   1.5336    0.0197  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0340   0.0008  -0.00121 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0627   0.0000  -0.00100 -0.00002    -1.51 v+c   -1.51
 E_band         1.28635062 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.19
  p    2.5356   0.6582   -0.0149  -0.0008   0.00007 -0.00004    -0.04 ns    -0.01
  d   17.5680   2.6068   -0.7013  -0.0119   0.03526 -0.00031    -0.03 cor    1.18
  f    0.3688   0.0666    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  20.6211   3.8952   -0.7080  -0.0126   0.03515 -0.00034    -2.58 v+c   -1.40
 E_band         2.22563438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.84 s      4.57
  p    2.3456   0.7244   -0.0047  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1259   3.5932   -0.2962  -0.0468   0.01145  0.00068     0.35 cor    4.55
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9716   4.9877   -0.2927  -0.0486   0.01144  0.00066    -4.52 v+c    0.02
 E_band         2.87465479 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.05 s      8.46
  p    2.2751   0.7667   -0.0002  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0948   4.5978    0.2467  -0.0843  -0.01540  0.00074     0.63 cor    8.42
  f    0.3438   0.0604    0.0067   0.0005  -0.00018  0.00001   -0.01
 sum  17.8569   6.0656    0.2546  -0.0870  -0.01537  0.00072    -6.44 v+c    1.98
 E_band         3.50521696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.20 s      0.03
  p    1.4087   1.5386    0.0197  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0112  -0.0016   0.00106 -0.00000     0.01 cor    0.03
  f    0.3207   0.0630   -0.0010  -0.0005   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0148  -0.0019   0.00082  0.00000     1.22 v+c    1.26
 E_band         1.26219831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0001  -0.00000  0.00000    -0.47 s      0.10
  p    1.9014   0.7294    0.0108  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2451  -0.0016  -0.01117  0.00006     0.02 cor    0.10
  f    0.3504   0.0690   -0.0005  -0.0005   0.00006 -0.00000    0.01
 sum  13.8081   3.9391    0.2614  -0.0035  -0.01151  0.00007    -0.42 v+c   -0.33
 E_band         2.15839941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0000  -0.00000 -0.00000     0.22 s     -0.62
  p    1.8147   0.7871    0.0128  -0.0011  -0.00042  0.00001     0.02 ns     0.00
  d   16.3541   3.5850    0.4397   0.0099  -0.01563 -0.00036    -0.13 cor   -0.62
  f    0.3363   0.0659   -0.0006  -0.0004   0.00006 -0.00000    0.01
 sum  18.7157   5.0295    0.4580   0.0083  -0.01599 -0.00036     0.11 v+c   -0.51
 E_band         2.80025514 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.15 s    -21.24
  p    1.8029   0.8183    0.0102   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3089   4.6082    0.7179   0.2125   0.06664 -0.00312    -2.10 cor  -21.15
  f    0.3230   0.0630   -0.0004  -0.0004   0.00006 -0.00000    0.00
 sum  23.6515   6.1095    0.7339   0.2162   0.06634 -0.00314    10.02 v+c  -11.13
 E_band         3.45152364 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9699   9.0000             0.0158           -0.00049
 E_band         4.88185178 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964304852437261     
 <SCF>:   QEL    21.895159234907041     
 <SCF>:   QEL    22.987745570856998     
 <SCF>:   QEL    24.065631365849200     
 <SCF>:   QEL    13.014609903519734     
 <SCF>:   QEL    21.939052074920475     
 <SCF>:   QEL    23.029476164350633     
 <SCF>:   QEL    24.109516966949879     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89516  -0.10484   0.00000    1  -0.00829   0.00581
       3   721  23  22.98775  -0.01225   0.00000    1  -0.00829   0.00581
       4   721  24  24.06563   0.06563   0.00000    1  -0.00829   0.00581
       5   721  13  13.01461   0.01461  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93905  -0.06095  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328556

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5621D-04     B =  7.9585D-05
     rms-error for type  2:  V =  2.4233D-04     B =  2.1124D-04
     rms-error for type  3:  V =  1.5297D-04     B =  5.8517D-05
     rms-error for type  4:  V =  1.6458D-04     B =  9.4142D-05
     rms-error for type  5:  V =  2.8692D-04     B =  7.1838D-05
     rms-error for type  6:  V =  5.3878D-05     B =  2.1730D-04
     rms-error for type  7:  V =  7.2044D-05     B =  6.5199D-04
     rms-error for type  8:  V =  6.3696D-05     B =  1.5096D-04
     iter.  42     average:  V =  2.8692D-04     B =  6.5199D-04

     execution time for last iteration        13.385 sec


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


 *******************************************************************************
  42 ERR 0.287E-03 0.652E-03 EF  0.69988  0.00000 D  28.970 M   0.0158  -0.0005
     ETOT      -3090.30328556    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387154     2     2    core     -
          Al     1  13   2  s  1/2      -6.750987     2     4    core     -
          Al     1  13   2  p  1/2      -3.994059
          Al     1  13   2  p  3/2      -3.961737     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619461     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130115     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685958
          Ti     2  22   2  p  3/2     -31.262959     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367880     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684078
          Ti     2  22   3  p  3/2      -1.635987     6    18    core     -

          V      3  23   1  s  1/2    -392.029082     2     2    core     -
          V      3  23   2  s  1/2     -42.984545     2     4    core     -
          V      3  23   2  p  1/2     -36.108889
          V      3  23   2  p  3/2     -35.588598     6    10    core     -
          V      3  23   3  s  1/2      -3.931653     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203175     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048856     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737036
          Cr     4  24   2  p  3/2     -40.103447     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458409
          Cr     4  24   3  p  3/2      -2.381705     6    18    core     -

          Al     5  13   1  s  1/2    -109.412953     2     2    core     -
          Al     5  13   2  s  1/2      -6.769967     2     4    core     -
          Al     5  13   2  p  1/2      -4.013270
          Al     5  13   2  p  3/2      -3.980914     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648401     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161324     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716918
          Ti     6  22   2  p  3/2     -31.293931     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392206     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.055936     2     2    core     -
          V      7  23   2  s  1/2     -43.012029     2     4    core     -
          V      7  23   2  p  1/2     -36.136290
          V      7  23   2  p  3/2     -35.616001     6    10    core     -
          V      7  23   3  s  1/2      -3.954630     2    12    core     -
          V      7  23   3  p  1/2      -2.097288
          V      7  23   3  p  3/2      -2.035720     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219928     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064524     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752790
          Cr     8  24   2  p  3/2     -40.119193     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502706     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38716170      -345271.322    -0.997
   1   1s1/2  1/2  -1   2    -109.38714566       345271.333     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099543       -23336.893    -1.000
   1   2s1/2  1/2  -1   3      -6.75097792        23336.884     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96174697        -3543.824    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174014        -1181.902    -0.333
   1   2p1/2 -1/2   1   5      -3.99405509        -6004.474     0.332
   1   2p3/2  1/2  -2   3      -3.96173331         1180.649     0.334
   1   2p1/2  1/2   1   3      -3.99406192         6005.726    -0.334
   1   2p3/2  3/2  -2   3      -3.96172649         3543.825     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    -355.61946405     -1761355.341    -0.992
   2   1s1/2  1/2  -1   2    -355.61945714      1761355.378     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13024294      -154128.934    -0.999
   2   2s1/2  1/2  -1   3     -38.12998764       154130.298     0.999
                                                      1.364    -0.000

   2   2p3/2 -3/2  -2  10     -31.26306079       -25846.293    -0.998
   2   2p3/2 -1/2  -2   3     -31.26299268        -8618.957    -0.332
   2   2p1/2 -1/2   1   5     -31.68592503       -45064.632     0.331
   2   2p3/2  1/2  -2   3     -31.26292460         8611.987     0.333
   2   2p1/2  1/2   1   3     -31.68599183        45071.367    -0.332
   2   2p3/2  3/2  -2   3     -31.26285654        25846.525     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825285       -21220.426    -1.000
   2   3s1/2  1/2  -1   3      -3.36750724        21220.209     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635532        -2966.167    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610737        -1001.748    -0.320
   2   3p1/2 -1/2   1   5      -1.68395779        -5173.671     0.319
   2   3p3/2  1/2  -2   3      -1.63586196          976.245     0.347
   2   3p1/2  1/2   1   3      -1.68420359         5199.224    -0.347
   2   3p3/2  3/2  -2   3      -1.63561901         2966.109     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.176
                                      (S)             1.185
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000571

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02908708     -2023733.014    -0.991
   3   1s1/2  1/2  -1   2    -392.02907683      2023733.184     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98512644      -180154.494    -0.998
   3   2s1/2  1/2  -1   3     -42.98396400       180160.871     0.998
                                                      6.376    -0.000

   3   2p3/2 -3/2  -2   9     -35.58905635       -30275.508    -0.998
   3   2p3/2 -1/2  -2   3     -35.58875040       -10106.956    -0.331
   3   2p1/2 -1/2   1   5     -36.10873995       -52998.997     0.330
   3   2p3/2  1/2  -2   3     -35.58844481        10077.153     0.334
   3   2p1/2  1/2   1   3     -36.10903922        53027.708    -0.333
   3   2p3/2  3/2  -2   3     -35.58813957        30276.587     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316436       -25387.938    -1.000
   3   3s1/2  1/2  -1   3      -3.93014085        25385.960     1.000
                                                     -1.977     0.000

   3   3p3/2 -3/2  -2  14      -2.01560187        -3599.192    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458309        -1251.853    -0.289
   3   3p1/2 -1/2   1   5      -2.07508313        -6269.237     0.289
   3   3p3/2  1/2  -2   4      -2.01359761         1154.294     0.375
   3   3p1/2  1/2   1   4      -2.07607154         6367.249    -0.375
   3   3p3/2  3/2  -2   3      -2.01264235         3598.728     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.544
                                      (S)             4.569
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000904

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20318601     -2312158.756    -0.990
   4   1s1/2  1/2  -1   2    -430.20316393      2312159.192     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05013207      -209101.314    -0.998
   4   2s1/2  1/2  -1   3     -48.04758051       209115.482     0.998
                                                     14.168    -0.000

   4   2p3/2 -3/2  -2   9     -40.10444814       -35185.168    -0.998
   4   2p3/2 -1/2  -2   3     -40.10377942       -11760.004    -0.330
   4   2p1/2 -1/2   1   5     -40.73671145       -61852.798     0.329
   4   2p3/2  1/2  -2   3     -40.10311207        11697.860     0.335
   4   2p1/2  1/2   1   3     -40.73736412        61912.515    -0.334
   4   2p3/2  3/2  -2   3     -40.10244609        35187.559     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167029       -29942.225    -1.000
   4   3s1/2  1/2  -1   3      -4.48567560        29936.078     1.000
                                                     -6.147     0.000

   4   3p3/2 -3/2  -2  14      -2.38461921        -4284.921    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257541        -1530.033    -0.263
   4   3p1/2 -1/2   1   5      -2.45753452        -7459.369     0.263
   4   3p3/2  1/2  -2   4      -2.38063784         1346.421     0.398
   4   3p1/2  1/2   1   4      -2.45948094         7644.363    -0.398
   4   3p3/2  3/2  -2   3      -2.37879150         4283.537     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.418
                                      (S)             8.456
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000702

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41294935      -345275.335    -0.997
   5   1s1/2  1/2  -1   2    -109.41295760       345275.348     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76996438       -23351.214    -1.000
   5   2s1/2  1/2  -1   2      -6.76996979        23351.234     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.98091144        -3547.253    -1.000
   5   2p3/2 -1/2  -2   3      -3.98091334        -1182.243    -0.333
   5   2p1/2 -1/2   1   5      -4.01327067        -6011.029     0.333
   5   2p3/2  1/2  -2   3      -3.98091524         1182.593     0.333
   5   2p1/2  1/2   1   3      -4.01326875         6010.676    -0.333
   5   2p3/2  3/2  -2   2      -3.98091715         3547.256     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64840674     -1761353.476    -0.992
   6   1s1/2  1/2  -1   2    -355.64839547      1761353.525     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16132629      -154128.473    -0.999
   6   2s1/2  1/2  -1   2     -38.16132204       154128.440     0.999
                                                     -0.033     0.000

   6   2p3/2 -3/2  -2  10     -31.29393463       -25845.816    -0.998
   6   2p3/2 -1/2  -2   3     -31.29393193        -8615.410    -0.333
   6   2p1/2 -1/2   1   5     -31.71691701       -45066.792     0.332
   6   2p3/2  1/2  -2   3     -31.29392923         8615.132     0.333
   6   2p1/2  1/2   1   3     -31.71691977        45067.078    -0.332
   6   2p3/2  3/2  -2   2     -31.29392653        25845.809     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39221662       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39219452        21258.642     1.000
                                                      0.089    -0.000

   6   3p3/2 -3/2  -2  15      -1.65833078        -2974.973    -1.000
   6   3p3/2 -1/2  -2   3      -1.65832087         -992.176    -0.333
   6   3p1/2 -1/2   1   5      -1.70658277        -5201.326     0.333
   6   3p3/2  1/2  -2   3      -1.65831096          991.152     0.334
   6   3p1/2  1/2   1   3      -1.70659249         5202.314    -0.334
   6   3p3/2  3/2  -2   3      -1.65830106         2975.009     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.103
                                      (S)             0.104
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000153

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05593922     -2023733.438    -0.991
   7   1s1/2  1/2  -1   2    -392.05593367      2023733.444     0.991
                                                      0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01193881      -180158.347    -0.998
   7   2s1/2  1/2  -1   3     -43.01211905       180157.333     0.998
                                                     -1.014     0.000

   7   2p3/2 -3/2  -2   9     -35.61593177       -30276.001    -0.998
   7   2p3/2 -1/2  -2   3     -35.61597816       -10089.710    -0.333
   7   2p1/2 -1/2   1   5     -36.13631233       -53015.317     0.332
   7   2p3/2  1/2  -2   3     -35.61602456        10094.235     0.332
   7   2p1/2  1/2   1   2     -36.13626695        53010.968    -0.332
   7   2p3/2  3/2  -2   2     -35.61607097        30275.828     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95440094       -25415.522    -1.000
   7   3s1/2  1/2  -1   3      -3.95485848        25415.883     1.000
                                                      0.361    -0.000

   7   3p3/2 -3/2  -2  14      -2.03549871        -3605.925    -1.000
   7   3p3/2 -1/2  -2   4      -2.03564551        -1194.782    -0.340
   7   3p1/2 -1/2   1   5      -2.09736235        -6340.845     0.339
   7   3p3/2  1/2  -2   3      -2.03579301         1209.353     0.327
   7   3p1/2  1/2   1   3      -2.09721425         6326.179    -0.327
   7   3p3/2  3/2  -2   3      -2.03594122         3606.022     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.644
                                      (S)            -0.647
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000055

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21991229     -2312162.637    -0.990
   8   1s1/2  1/2  -1   2    -430.21994410      2312161.592     0.990
                                                     -1.045     0.000

   8   2s1/2 -1/2  -1   7     -48.06131867      -209127.689    -0.998
   8   2s1/2  1/2  -1   3     -48.06773023       209092.003     0.998
                                                    -35.686     0.000

   8   2p3/2 -3/2  -2   9     -40.11668190       -35189.749    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834748       -11651.869    -0.340
   8   2p1/2 -1/2   1   5     -40.75361749       -61957.441     0.339
   8   2p3/2  1/2  -2   3     -40.12002163        11807.772     0.326
   8   2p1/2  1/2   1   3     -40.75198038        61807.656    -0.325
   8   2p3/2  3/2  -2   3     -40.12170449        35183.721     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518913       -29945.664    -1.000
   8   3s1/2  1/2  -1   3      -4.51022383        29961.156     1.000
                                                     15.492    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768635        -4286.318    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197777        -1259.208    -0.486
   8   3p1/2 -1/2   1   5      -2.47480628        -7740.402     0.485
   8   3p3/2  1/2  -2   4      -2.39677107         1724.875     0.150
   8   3p1/2  1/2   1   4      -2.46999066         7271.233    -0.149
   8   3p3/2  3/2  -2   3      -2.40229822         4289.821     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.146
                                      (S)           -21.239
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330545259
                  INT       -0.0330545259     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001715718
                  INT       -0.0001715718     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000046885
                  INT        0.0000046885     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190313770
                  INT       -0.0190313770     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009605301
                  INT       -0.0009605301     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000915764
                  INT       -0.0000915764     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485629
                  INT        0.0056485629     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035795690
                  INT       -0.0035795690     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000654556
                  INT        0.0000654556     RAT   1.0000000000
 IT   4  charge   DNS        0.0164960991
                  INT        0.0164960991     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034608122
                  INT       -0.0034608122     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000133574
                  INT       -0.0000133574     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706073
                  INT       -0.0332706073     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002358362
                  INT       -0.0002358362     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004444
                  INT        0.0000004444     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860093
                  INT       -0.0523860093     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008920936
                  INT       -0.0008920936     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000124870
                  INT        0.0000124870     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486427641
                  INT       -0.0486427641     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002036027
                  INT       -0.0002036027     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000688715
                  INT       -0.0000688715     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346340808
                  INT       -0.0346340808     RAT   1.0000000000
 IT   8  spin     DNS        0.0054284959
                  INT        0.0054284959     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004175614
                  INT       -0.0004175614     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999985618
 <SCF>:     TOTDOSEF    28.9700398263  TOTDOSEFX   28.9700398263

 <CHRDNS>:  TOTNOS       8.9999985618  DQ          -0.0000014382
 <CHRDNS>:  TOTDOS      28.9700398263  TOTDOSX     28.9700398263


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000144 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69988408


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.50 s      0.00
  p    1.4788   1.5336    0.0197  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0340   0.0008  -0.00121 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0627   0.0000  -0.00100 -0.00002    -1.51 v+c   -1.51
 E_band         1.28635120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.18
  p    2.5356   0.6582   -0.0149  -0.0008   0.00007 -0.00004    -0.04 ns    -0.01
  d   17.5680   2.6068   -0.7018  -0.0119   0.03527 -0.00031    -0.03 cor    1.18
  f    0.3688   0.0666    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  20.6211   3.8952   -0.7086  -0.0126   0.03517 -0.00034    -2.58 v+c   -1.40
 E_band         2.22563061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.84 s      4.57
  p    2.3456   0.7244   -0.0047  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1259   3.5932   -0.2968  -0.0468   0.01147  0.00068     0.35 cor    4.54
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9717   4.9877   -0.2934  -0.0486   0.01146  0.00066    -4.52 v+c    0.02
 E_band         2.87465340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.06 s      8.46
  p    2.2751   0.7667   -0.0003  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2463  -0.0842  -0.01538  0.00074     0.63 cor    8.42
  f    0.3438   0.0604    0.0067   0.0005  -0.00018  0.00001   -0.01
 sum  17.8570   6.0656    0.2541  -0.0869  -0.01535  0.00072    -6.44 v+c    1.98
 E_band         3.50521081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.20 s      0.03
  p    1.4087   1.5386    0.0196  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0113  -0.0016   0.00106 -0.00000     0.01 cor    0.03
  f    0.3207   0.0630   -0.0010  -0.0005   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0147  -0.0019   0.00082  0.00000     1.22 v+c    1.25
 E_band         1.26219883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0001  -0.00000  0.00000    -0.48 s      0.10
  p    1.9014   0.7294    0.0107  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2450  -0.0016  -0.01117  0.00006     0.02 cor    0.10
  f    0.3504   0.0690   -0.0005  -0.0005   0.00006 -0.00000    0.01
 sum  13.8082   3.9391    0.2612  -0.0035  -0.01151  0.00007    -0.43 v+c   -0.33
 E_band         2.15839968 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0000  -0.00000 -0.00000     0.23 s     -0.65
  p    1.8147   0.7871    0.0128  -0.0011  -0.00042  0.00001     0.02 ns     0.00
  d   16.3541   3.5850    0.4401   0.0101  -0.01563 -0.00036    -0.14 cor   -0.64
  f    0.3363   0.0659   -0.0007  -0.0004   0.00006 -0.00000    0.01
 sum  18.7157   5.0295    0.4584   0.0085  -0.01599 -0.00036     0.12 v+c   -0.52
 E_band         2.80024886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.15 s    -21.24
  p    1.8029   0.8183    0.0101   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3090   4.6083    0.7181   0.2125   0.06663 -0.00312    -2.10 cor  -21.15
  f    0.3230   0.0630   -0.0004  -0.0004   0.00006 -0.00000    0.00
 sum  23.6516   6.1095    0.7341   0.2162   0.06633 -0.00314    10.01 v+c  -11.14
 E_band         3.45154232 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9700   9.0000             0.0158           -0.00049
 E_band         4.88185240 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964306420736866     
 <SCF>:   QEL    21.895152223414041     
 <SCF>:   QEL    22.987742475290840     
 <SCF>:   QEL    24.065619117330165     
 <SCF>:   QEL    13.014611331875711     
 <SCF>:   QEL    21.939052013063748     
 <SCF>:   QEL    23.029464419946088     
 <SCF>:   QEL    24.109548193512602     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89515  -0.10485   0.00000    1  -0.00829   0.00581
       3   721  23  22.98774  -0.01226  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01461   0.01461   0.00000    2   0.00829  -0.00581
       6   721  22  21.93905  -0.06095  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02946   0.02946  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10955   0.10955  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328556

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5873D-04     B =  7.5127D-05
     rms-error for type  2:  V =  1.8915D-04     B =  2.0051D-04
     rms-error for type  3:  V =  1.4195D-04     B =  5.3361D-05
     rms-error for type  4:  V =  1.7303D-04     B =  8.7489D-05
     rms-error for type  5:  V =  2.5066D-04     B =  6.8267D-05
     rms-error for type  6:  V =  6.3722D-05     B =  2.0992D-04
     rms-error for type  7:  V =  2.2235D-04     B =  6.3230D-04
     rms-error for type  8:  V =  3.4162D-04     B =  1.4149D-04
     iter.  43     average:  V =  3.4162D-04     B =  6.3230D-04

     execution time for last iteration        13.371 sec


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


 *******************************************************************************
  43 ERR 0.342E-03 0.632E-03 EF  0.69988  0.00000 D  28.970 M   0.0158  -0.0005
     ETOT      -3090.30328556    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387159     2     2    core     -
          Al     1  13   2  s  1/2      -6.750988     2     4    core     -
          Al     1  13   2  p  1/2      -3.994060
          Al     1  13   2  p  3/2      -3.961738     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619483     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130126     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685970
          Ti     2  22   2  p  3/2     -31.262971     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367881     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684079
          Ti     2  22   3  p  3/2      -1.635988     6    18    core     -

          V      3  23   1  s  1/2    -392.029102     2     2    core     -
          V      3  23   2  s  1/2     -42.984555     2     4    core     -
          V      3  23   2  p  1/2     -36.108900
          V      3  23   2  p  3/2     -35.588609     6    10    core     -
          V      3  23   3  s  1/2      -3.931653     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203207     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048871     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737053
          Cr     4  24   2  p  3/2     -40.103464     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.412957     2     2    core     -
          Al     5  13   2  s  1/2      -6.769969     2     4    core     -
          Al     5  13   2  p  1/2      -4.013271
          Al     5  13   2  p  3/2      -3.980916     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648414     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161328     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716924
          Ti     6  22   2  p  3/2     -31.293936     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392206     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.055949     2     2    core     -
          V      7  23   2  s  1/2     -43.012033     2     4    core     -
          V      7  23   2  p  1/2     -36.136295
          V      7  23   2  p  3/2     -35.616007     6    10    core     -
          V      7  23   3  s  1/2      -3.954630     2    12    core     -
          V      7  23   3  p  1/2      -2.097288
          V      7  23   3  p  3/2      -2.035720     6    18    core     -

          Cr     8  24   1  s  1/2    -430.219958     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064537     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752805
          Cr     8  24   2  p  3/2     -40.119208     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502707     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471781
          Cr     8  24   3  p  3/2      -2.394992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38716710      -345271.329    -0.997
   1   1s1/2  1/2  -1   2    -109.38715096       345271.340     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099654       -23336.895    -1.000
   1   2s1/2  1/2  -1   3      -6.75097892        23336.885     1.000
                                                     -0.010     0.000

   1   2p3/2 -3/2  -2  18      -3.96174818        -3543.825    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174130        -1181.907    -0.333
   1   2p1/2 -1/2   1   5      -3.99405620        -6004.471     0.332
   1   2p3/2  1/2  -2   3      -3.96173442         1180.645     0.334
   1   2p1/2  1/2   1   3      -3.99406308         6005.732    -0.334
   1   2p3/2  3/2  -2   3      -3.96172755         3543.826     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    -355.61948619     -1761355.357    -0.992
   2   1s1/2  1/2  -1   2    -355.61947928      1761355.394     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13025325      -154128.959    -0.999
   2   2s1/2  1/2  -1   3     -38.12999842       154130.320     0.999
                                                      1.361    -0.000

   2   2p3/2 -3/2  -2  10     -31.26307245       -25846.299    -0.998
   2   2p3/2 -1/2  -2   3     -31.26300447        -8618.952    -0.332
   2   2p1/2 -1/2   1   5     -31.68593704       -45064.647     0.332
   2   2p3/2  1/2  -2   3     -31.26293651         8611.995     0.333
   2   2p1/2  1/2   1   3     -31.68600372        45071.370    -0.332
   2   2p3/2  3/2  -2   3     -31.26286858        25846.530     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825315       -21220.437    -1.000
   2   3s1/2  1/2  -1   3      -3.36750898        21220.220     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635539        -2966.169    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610793        -1001.722    -0.320
   2   3p1/2 -1/2   1   5      -1.68395885        -5173.701     0.319
   2   3p3/2  1/2  -2   3      -1.63586300          976.270     0.347
   2   3p1/2  1/2   1   3      -1.68420417         5199.204    -0.347
   2   3p3/2  3/2  -2   3      -1.63562053         2966.111     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.173
                                      (S)             1.182
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000569

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02910726     -2023733.028    -0.991
   3   1s1/2  1/2  -1   2    -392.02909699      2023733.198     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98513602      -180154.518    -0.998
   3   2s1/2  1/2  -1   3     -42.98397380       180160.893     0.998
                                                      6.375    -0.000

   3   2p3/2 -3/2  -2   9     -35.58906718       -30275.513    -0.998
   3   2p3/2 -1/2  -2   3     -35.58876129       -10106.955    -0.331
   3   2p1/2 -1/2   1   5     -36.10875098       -52999.009     0.330
   3   2p3/2  1/2  -2   3     -35.58845575        10077.157     0.334
   3   2p1/2  1/2   1   3     -36.10905020        53027.714    -0.333
   3   2p3/2  3/2  -2   3     -35.58815056        30276.592     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316475       -25387.948    -1.000
   3   3s1/2  1/2  -1   3      -3.93014180        25385.971     1.000
                                                     -1.977     0.000

   3   3p3/2 -3/2  -2  14      -2.01560212        -3599.193    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458353        -1251.843    -0.289
   3   3p1/2 -1/2   1   5      -2.07508376        -6269.251     0.289
   3   3p3/2  1/2  -2   4      -2.01359823         1154.302     0.375
   3   3p1/2  1/2   1   4      -2.07607200         6367.245    -0.375
   3   3p3/2  3/2  -2   3      -2.01264314         3598.730     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.543
                                      (S)             4.568
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000904

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20321791     -2312158.780    -0.990
   4   1s1/2  1/2  -1   2    -430.20319581      2312159.216     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05014581      -209101.359    -0.998
   4   2s1/2  1/2  -1   3     -48.04759556       209115.519     0.998
                                                     14.160    -0.000

   4   2p3/2 -3/2  -2   9     -40.10446416       -35185.177    -0.998
   4   2p3/2 -1/2  -2   3     -40.10379578       -11759.991    -0.330
   4   2p1/2 -1/2   1   5     -40.73672832       -61852.829     0.329
   4   2p3/2  1/2  -2   3     -40.10312877        11697.878     0.335
   4   2p1/2  1/2   1   3     -40.73738066        61912.516    -0.334
   4   2p3/2  3/2  -2   3     -40.10246312        35187.567     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49166950       -29942.235    -1.000
   4   3s1/2  1/2  -1   3      -4.48567763        29936.094     1.000
                                                     -6.141     0.000

   4   3p3/2 -3/2  -2  14      -2.38461842        -4284.923    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257560        -1529.983    -0.263
   4   3p1/2 -1/2   1   5      -2.45753545        -7459.425     0.263
   4   3p3/2  1/2  -2   4      -2.38063890         1346.455     0.398
   4   3p1/2  1/2   1   4      -2.45948098         7644.334    -0.398
   4   3p3/2  3/2  -2   3      -2.37879336         4283.540     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.416
                                      (S)             8.455
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000702

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41295305      -345275.340    -0.997
   5   1s1/2  1/2  -1   2    -109.41296122       345275.354     0.997
                                                      0.014    -0.000

   5   2s1/2 -1/2  -1  12      -6.76996632       -23351.213    -1.000
   5   2s1/2  1/2  -1   2      -6.76997162        23351.233     1.000
                                                      0.020    -0.000

   5   2p3/2 -3/2  -2  18      -3.98091329        -3547.252    -1.000
   5   2p3/2 -1/2  -2   3      -3.98091515        -1182.247    -0.333
   5   2p1/2 -1/2   1   5      -4.01327243        -6011.025     0.333
   5   2p3/2  1/2  -2   3      -3.98091700         1182.589     0.333
   5   2p1/2  1/2   1   3      -4.01327056         6010.679    -0.333
   5   2p3/2  3/2  -2   2      -3.98091886         3547.256     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64841922     -1761353.488    -0.992
   6   1s1/2  1/2  -1   2    -355.64840796      1761353.537     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16133103      -154128.486    -0.999
   6   2s1/2  1/2  -1   2     -38.16132597       154128.457     0.999
                                                     -0.029     0.000

   6   2p3/2 -3/2  -2  10     -31.29394015       -25845.819    -0.998
   6   2p3/2 -1/2  -2   3     -31.29393724        -8615.422    -0.333
   6   2p1/2 -1/2   1   5     -31.71692218       -45066.787     0.332
   6   2p3/2  1/2  -2   3     -31.29393433         8615.122     0.333
   6   2p1/2  1/2   1   3     -31.71692514        45067.094    -0.332
   6   2p3/2  3/2  -2   2     -31.29393142        25845.812     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.39221803       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39219354        21258.643     1.000
                                                      0.088    -0.000

   6   3p3/2 -3/2  -2  15      -1.65833220        -2974.974    -1.000
   6   3p3/2 -1/2  -2   3      -1.65832150         -992.217    -0.333
   6   3p1/2 -1/2   1   5      -1.70658262        -5201.285     0.332
   6   3p3/2  1/2  -2   3      -1.65831080          991.111     0.334
   6   3p1/2  1/2   1   3      -1.70659312         5202.355    -0.334
   6   3p3/2  3/2  -2   3      -1.65830011         2975.009     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000154

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05595196     -2023733.451    -0.991
   7   1s1/2  1/2  -1   2    -392.05594637      2023733.456     0.991
                                                      0.006     0.000

   7   2s1/2 -1/2  -1   7     -43.01194105      -180158.377    -0.998
   7   2s1/2  1/2  -1   3     -43.01212579       180157.337     0.998
                                                     -1.040     0.000

   7   2p3/2 -3/2  -2   9     -35.61593541       -30276.007    -0.998
   7   2p3/2 -1/2  -2   3     -35.61598297       -10089.654    -0.333
   7   2p1/2 -1/2   1   5     -36.13631838       -53015.378     0.332
   7   2p3/2  1/2  -2   3     -35.61603055        10094.293     0.332
   7   2p1/2  1/2   1   3     -36.13627185        53010.919    -0.332
   7   2p3/2  3/2  -2   2     -35.61607814        30275.830     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  10      -3.95439502       -25415.518    -1.000
   7   3s1/2  1/2  -1   3      -3.95486422        25415.888     1.000
                                                      0.370    -0.000

   7   3p3/2 -3/2  -2  14      -2.03549299        -3605.924    -1.000
   7   3p3/2 -1/2  -2   4      -2.03564355        -1194.599    -0.340
   7   3p1/2 -1/2   1   5      -2.09736427        -6341.030     0.340
   7   3p3/2  1/2  -2   3      -2.03579484         1209.544     0.327
   7   3p1/2  1/2   1   3      -2.09721236         6325.987    -0.326
   7   3p3/2  3/2  -2   3      -2.03594689         3606.023     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.661
                                      (S)            -0.664
  *********************************************************


          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    -430.21994258     -2312162.662    -0.990
   8   1s1/2  1/2  -1   2    -430.21997437      2312161.617     0.990
                                                     -1.045     0.000

   8   2s1/2 -1/2  -1   7     -48.06133115      -209127.731    -0.998
   8   2s1/2  1/2  -1   3     -48.06774323       209092.041     0.998
                                                    -35.690     0.000

   8   2p3/2 -3/2  -2   9     -40.11669655       -35189.758    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836226       -11651.866    -0.340
   8   2p1/2 -1/2   1   5     -40.75363259       -61957.462     0.339
   8   2p3/2  1/2  -2   3     -40.12003655        11807.781     0.326
   8   2p1/2  1/2   1   3     -40.75199535        61807.666    -0.325
   8   2p3/2  3/2  -2   3     -40.12171954        35183.730     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518877       -29945.671    -1.000
   8   3s1/2  1/2  -1   3      -4.51022456        29961.167     1.000
                                                     15.496    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768604        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197771        -1259.201    -0.486
   8   3p1/2 -1/2   1   5      -2.47480673        -7740.414     0.485
   8   3p3/2  1/2  -2   4      -2.39677132         1724.899     0.150
   8   3p1/2  1/2   1   4      -2.46999079         7271.212    -0.149
   8   3p3/2  3/2  -2   3      -2.40229888         4289.824     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.146
                                      (S)           -21.239
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330545153
                  INT       -0.0330545153     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001717858
                  INT       -0.0001717858     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000046937
                  INT        0.0000046937     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190316095
                  INT       -0.0190316095     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009594807
                  INT       -0.0009594807     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000917171
                  INT       -0.0000917171     RAT   1.0000000000
 IT   3  charge   DNS        0.0056486305
                  INT        0.0056486305     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035802736
                  INT       -0.0035802736     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000654158
                  INT        0.0000654158     RAT   1.0000000000
 IT   4  charge   DNS        0.0164962267
                  INT        0.0164962267     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034622813
                  INT       -0.0034622813     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000133655
                  INT       -0.0000133655     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706126
                  INT       -0.0332706126     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002359586
                  INT       -0.0002359586     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004440
                  INT        0.0000004440     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523859839
                  INT       -0.0523859839     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008930285
                  INT       -0.0008930285     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000125034
                  INT        0.0000125034     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486425889
                  INT       -0.0486425889     RAT   1.0000000000
 IT   7  spin     DNS       -0.0002030391
                  INT       -0.0002030391     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000690458
                  INT       -0.0000690458     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346341230
                  INT       -0.0346341230     RAT   1.0000000000
 IT   8  spin     DNS        0.0054272675
                  INT        0.0054272675     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004176467
                  INT       -0.0004176467     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999975822
 <SCF>:     TOTDOSEF    28.9700698258  TOTDOSEFX   28.9700698258

 <CHRDNS>:  TOTNOS       8.9999975822  DQ          -0.0000024178
 <CHRDNS>:  TOTDOS      28.9700698258  TOTDOSX     28.9700698258


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000242 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69988416


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.50 s      0.00
  p    1.4788   1.5336    0.0197  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0340   0.0008  -0.00121 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0627   0.0000  -0.00100 -0.00002    -1.52 v+c   -1.52
 E_band         1.28635168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.18
  p    2.5356   0.6582   -0.0150  -0.0008   0.00007 -0.00004    -0.04 ns    -0.01
  d   17.5680   2.6068   -0.7022  -0.0119   0.03528 -0.00031    -0.03 cor    1.17
  f    0.3688   0.0666    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  20.6211   3.8952   -0.7091  -0.0125   0.03517 -0.00034    -2.58 v+c   -1.40
 E_band         2.22563028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.85 s      4.57
  p    2.3456   0.7244   -0.0048  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1260   3.5932   -0.2971  -0.0468   0.01148  0.00068     0.35 cor    4.54
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9717   4.9877   -0.2938  -0.0486   0.01148  0.00066    -4.53 v+c    0.02
 E_band         2.87465425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.06 s      8.45
  p    2.2751   0.7667   -0.0003  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2460  -0.0842  -0.01537  0.00074     0.63 cor    8.42
  f    0.3438   0.0604    0.0067   0.0005  -0.00018  0.00001   -0.01
 sum  17.8570   6.0656    0.2537  -0.0869  -0.01534  0.00072    -6.44 v+c    1.97
 E_band         3.50521184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.19 s      0.03
  p    1.4087   1.5386    0.0196  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0113  -0.0016   0.00106 -0.00000     0.01 cor    0.03
  f    0.3207   0.0630   -0.0010  -0.0005   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0147  -0.0019   0.00082  0.00000     1.22 v+c    1.25
 E_band         1.26219938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0001  -0.00000  0.00000    -0.48 s      0.11
  p    1.9014   0.7294    0.0107  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2448  -0.0016  -0.01117  0.00006     0.02 cor    0.11
  f    0.3504   0.0690   -0.0005  -0.0005   0.00006 -0.00000    0.01
 sum  13.8082   3.9391    0.2610  -0.0036  -0.01152  0.00007    -0.44 v+c   -0.33
 E_band         2.15840074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0000  -0.00000 -0.00000     0.24 s     -0.66
  p    1.8147   0.7871    0.0128  -0.0011  -0.00042  0.00001     0.02 ns     0.00
  d   16.3541   3.5850    0.4404   0.0102  -0.01563 -0.00037    -0.14 cor   -0.66
  f    0.3363   0.0659   -0.0007  -0.0004   0.00006 -0.00000    0.01
 sum  18.7157   5.0295    0.4586   0.0086  -0.01598 -0.00036     0.13 v+c   -0.53
 E_band         2.80025000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.14 s    -21.24
  p    1.8029   0.8183    0.0101   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3091   4.6083    0.7183   0.2125   0.06662 -0.00312    -2.10 cor  -21.15
  f    0.3230   0.0630   -0.0004  -0.0004   0.00006 -0.00000    0.00
 sum  23.6517   6.1095    0.7342   0.2162   0.06632 -0.00314    10.01 v+c  -11.14
 E_band         3.45153883 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9701   9.0000             0.0159           -0.00050
 E_band         4.88185306 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307358908801     
 <SCF>:   QEL    21.895150790757160     
 <SCF>:   QEL    22.987742838782900     
 <SCF>:   QEL    24.065619749845496     
 <SCF>:   QEL    13.014612657550156     
 <SCF>:   QEL    21.939053468606435     
 <SCF>:   QEL    23.029465996306243     
 <SCF>:   QEL    24.109540686576540     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89515  -0.10485   0.00000    1  -0.00829   0.00581
       3   721  23  22.98774  -0.01226  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01461   0.01461   0.00000    2   0.00829  -0.00581
       6   721  22  21.93905  -0.06095   0.00000    2   0.00829  -0.00581
       7   721  23  23.02947   0.02947  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10954   0.10954  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328556

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5246D-04     B =  7.2271D-05
     rms-error for type  2:  V =  1.6204D-04     B =  1.9371D-04
     rms-error for type  3:  V =  1.3593D-04     B =  5.0122D-05
     rms-error for type  4:  V =  1.6575D-04     B =  8.3212D-05
     rms-error for type  5:  V =  2.4698D-04     B =  6.5975D-05
     rms-error for type  6:  V =  5.0524D-05     B =  2.0515D-04
     rms-error for type  7:  V =  1.9330D-04     B =  6.1957D-04
     rms-error for type  8:  V =  2.5259D-04     B =  1.3537D-04
     iter.  44     average:  V =  2.5259D-04     B =  6.1957D-04

     execution time for last iteration        13.378 sec


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


 *******************************************************************************
  44 ERR 0.253E-03 0.620E-03 EF  0.69988  0.00000 D  28.970 M   0.0159  -0.0005
     ETOT      -3090.30328556    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387194     2     2    core     -
          Al     1  13   2  s  1/2      -6.750994     2     4    core     -
          Al     1  13   2  p  1/2      -3.994067
          Al     1  13   2  p  3/2      -3.961745     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619628     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130195     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686049
          Ti     2  22   2  p  3/2     -31.263048     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029233     2     2    core     -
          V      3  23   2  s  1/2     -42.984617     2     4    core     -
          V      3  23   2  p  1/2     -36.108971
          V      3  23   2  p  3/2     -35.588679     6    10    core     -
          V      3  23   3  s  1/2      -3.931657     2    12    core     -
          V      3  23   3  p  1/2      -2.075549
          V      3  23   3  p  3/2      -2.014125     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203416     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048965     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737162
          Cr     4  24   2  p  3/2     -40.103572     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488677     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458413
          Cr     4  24   3  p  3/2      -2.381709     6    18    core     -

          Al     5  13   1  s  1/2    -109.412981     2     2    core     -
          Al     5  13   2  s  1/2      -6.769981     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648495     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161356     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716958
          Ti     6  22   2  p  3/2     -31.293969     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392206     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706589
          Ti     6  22   3  p  3/2      -1.658317     6    18    core     -

          V      7  23   1  s  1/2    -392.056033     2     2    core     -
          V      7  23   2  s  1/2     -43.012063     2     4    core     -
          V      7  23   2  p  1/2     -36.136331
          V      7  23   2  p  3/2     -35.616043     6    10    core     -
          V      7  23   3  s  1/2      -3.954629     2    12    core     -
          V      7  23   3  p  1/2      -2.097287
          V      7  23   3  p  3/2      -2.035720     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220159     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064622     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752905
          Cr     8  24   2  p  3/2     -40.119307     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502709     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471783
          Cr     8  24   3  p  3/2      -2.394994     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38720231      -345271.372    -0.997
   1   1s1/2  1/2  -1   2    -109.38718545       345271.384     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100348       -23336.906    -1.000
   1   2s1/2  1/2  -1   3      -6.75098503        23336.897     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96175569        -3543.829    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174847        -1181.939    -0.333
   1   2p1/2 -1/2   1   5      -3.99406307        -6004.446     0.332
   1   2p3/2  1/2  -2   3      -3.96174125         1180.615     0.334
   1   2p1/2  1/2   1   3      -3.99407029         6005.770    -0.334
   1   2p3/2  3/2  -2   3      -3.96173403         3543.830     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    -355.61963120     -1761355.458    -0.992
   2   1s1/2  1/2  -1   2    -355.61962428      1761355.494     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13032059      -154129.125    -0.999
   2   2s1/2  1/2  -1   3     -38.13006897       154130.469     0.999
                                                      1.344    -0.000

   2   2p3/2 -3/2  -2  10     -31.26314872       -25846.335    -0.998
   2   2p3/2 -1/2  -2   3     -31.26308159        -8618.921    -0.332
   2   2p1/2 -1/2   1   5     -31.68601563       -45064.749     0.332
   2   2p3/2  1/2  -2   3     -31.26301448         8612.050     0.333
   2   2p1/2  1/2   1   3     -31.68608148        45071.389    -0.332
   2   2p3/2  3/2  -2   3     -31.26294739        25846.563     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825487       -21220.509    -1.000
   2   3s1/2  1/2  -1   3      -3.36752061        21220.292     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635561        -2966.183    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611153        -1001.547    -0.320
   2   3p1/2 -1/2   1   5      -1.68396588        -5173.906     0.320
   2   3p3/2  1/2  -2   3      -1.63586992          976.439     0.347
   2   3p1/2  1/2   1   3      -1.68420788         5199.065    -0.346
   2   3p3/2  3/2  -2   3      -1.63563070         2966.126     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.154
                                      (S)             1.163
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000559

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02923850     -2023733.125    -0.991
   3   1s1/2  1/2  -1   2    -392.02922816      2023733.295     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98519772      -180154.676    -0.998
   3   2s1/2  1/2  -1   3     -42.98403689       180161.042     0.998
                                                      6.366    -0.000

   3   2p3/2 -3/2  -2   9     -35.58913706       -30275.547    -0.998
   3   2p3/2 -1/2  -2   3     -35.58883153       -10106.948    -0.331
   3   2p1/2 -1/2   1   5     -36.10882222       -52999.084     0.330
   3   2p3/2  1/2  -2   3     -35.58852636        10077.186     0.334
   3   2p1/2  1/2   1   3     -36.10912109        53027.755    -0.333
   3   2p3/2  3/2  -2   3     -35.58822153        30276.624     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316648       -25388.011    -1.000
   3   3s1/2  1/2  -1   3      -3.93014717        25386.038     1.000
                                                     -1.973     0.000

   3   3p3/2 -3/2  -2  14      -2.01560297        -3599.206    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458564        -1251.781    -0.289
   3   3p1/2 -1/2   1   5      -2.07508713        -6269.341     0.289
   3   3p3/2  1/2  -2   4      -2.01360152         1154.357     0.375
   3   3p1/2  1/2   1   4      -2.07607418         6367.217    -0.375
   3   3p3/2  3/2  -2   3      -2.01264754         3598.743     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.538
                                      (S)             4.563
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000902

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20342714     -2312158.938    -0.990
   4   1s1/2  1/2  -1   2    -430.20340487      2312159.372     0.990
                                                      0.434    -0.000

   4   2s1/2 -1/2  -1   7     -48.05023527      -209101.654    -0.998
   4   2s1/2  1/2  -1   3     -48.04769397       209115.761     0.998
                                                     14.107    -0.000

   4   2p3/2 -3/2  -2   9     -40.10456870       -35185.240    -0.998
   4   2p3/2 -1/2  -2   3     -40.10390263       -11759.903    -0.330
   4   2p1/2 -1/2   1   5     -40.73683861       -61853.035     0.329
   4   2p3/2  1/2  -2   3     -40.10323792        11698.004     0.335
   4   2p1/2  1/2   1   3     -40.73748869        61912.516    -0.334
   4   2p3/2  3/2  -2   3     -40.10257458        35187.621     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49166343       -29942.296    -1.000
   4   3s1/2  1/2  -1   3      -4.48569082        29936.197     1.000
                                                     -6.099     0.000

   4   3p3/2 -3/2  -2  14      -2.38461239        -4284.935    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257624        -1529.639    -0.263
   4   3p1/2 -1/2   1   5      -2.45754119        -7459.808     0.263
   4   3p3/2  1/2  -2   4      -2.38064553         1346.684     0.398
   4   3p1/2  1/2   1   4      -2.45948068         7644.134    -0.398
   4   3p3/2  3/2  -2   3      -2.37880542         4283.561     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.404
                                      (S)             8.442
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000702

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41297725      -345275.373    -0.997
   5   1s1/2  1/2  -1   2    -109.41298478       345275.387     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.76997873       -23351.206    -1.000
   5   2s1/2  1/2  -1   2      -6.76998331        23351.226     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092509        -3547.252    -1.000
   5   2p3/2 -1/2  -2   3      -3.98092665        -1182.275    -0.333
   5   2p1/2 -1/2   1   5      -4.01328363        -6010.997     0.333
   5   2p3/2  1/2  -2   3      -3.98092821         1182.561     0.333
   5   2p1/2  1/2   1   3      -4.01328206         6010.706    -0.333
   5   2p3/2  3/2  -2   2      -3.98092977         3547.256     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    -355.64850078     -1761353.567    -0.992
   6   1s1/2  1/2  -1   2    -355.64848954      1761353.616     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16136153      -154128.572    -0.999
   6   2s1/2  1/2  -1   2     -38.16135090       154128.574     0.999
                                                      0.002    -0.000

   6   2p3/2 -3/2  -2  10     -31.29397581       -25845.840    -0.998
   6   2p3/2 -1/2  -2   3     -31.29397143        -8615.504    -0.333
   6   2p1/2 -1/2   1   5     -31.71695535       -45066.755     0.332
   6   2p3/2  1/2  -2   3     -31.29396706         8615.055     0.333
   6   2p1/2  1/2   1   3     -31.71695974        45067.206    -0.332
   6   2p3/2  3/2  -2   2     -31.29396269        25845.838     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39222697       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39218601        21258.644     1.000
                                                      0.084    -0.000

   6   3p3/2 -3/2  -2  15      -1.65834123        -2974.975    -1.000
   6   3p3/2 -1/2  -2   3      -1.65832508         -992.501    -0.332
   6   3p1/2 -1/2   1   5      -1.70658079        -5201.004     0.332
   6   3p3/2  1/2  -2   3      -1.65830895          990.830     0.334
   6   3p1/2  1/2   1   3      -1.70659674         5202.639    -0.334
   6   3p3/2  3/2  -2   3      -1.65829282         2975.009     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.135
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000165

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05603635     -2023733.535    -0.991
   7   1s1/2  1/2  -1   2    -392.05603052      2023733.537     0.991
                                                      0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01195525      -180158.576    -0.998
   7   2s1/2  1/2  -1   3     -43.01217124       180157.361     0.998
                                                     -1.215     0.000

   7   2p3/2 -3/2  -2   9     -35.61595904       -30276.047    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601476       -10089.266    -0.333
   7   2p1/2 -1/2   1   5     -36.13635871       -53015.804     0.332
   7   2p3/2  1/2  -2   3     -35.61607049        10094.699     0.332
   7   2p1/2  1/2   1   3     -36.13630421        53010.580    -0.331
   7   2p3/2  3/2  -2   2     -35.61612623        30275.840     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95435406       -25415.490    -1.000
   7   3s1/2  1/2  -1   3      -3.95490403        25415.921     1.000
                                                      0.431    -0.000

   7   3p3/2 -3/2  -2  14      -2.03545343        -3605.917    -1.000
   7   3p3/2 -1/2  -2   4      -2.03562997        -1193.333    -0.341
   7   3p1/2 -1/2   1   5      -2.09737757        -6342.305     0.341
   7   3p3/2  1/2  -2   3      -2.03580752         1210.871     0.325
   7   3p1/2  1/2   1   3      -2.09719931         6324.653    -0.325
   7   3p3/2  3/2  -2   3      -2.03598612         3606.031     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.778
                                      (S)            -0.782
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000077

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22014330     -2312162.823    -0.990
   8   1s1/2  1/2  -1   2    -430.22017490      2312161.778     0.990
                                                     -1.045     0.000

   8   2s1/2 -1/2  -1   7     -48.06141428      -209128.006    -0.998
   8   2s1/2  1/2  -1   3     -48.06782991       209092.294     0.998
                                                    -35.712     0.000

   8   2p3/2 -3/2  -2   9     -40.11679408       -35189.818    -0.998
   8   2p3/2 -1/2  -2   4     -40.11846067       -11651.844    -0.340
   8   2p1/2 -1/2   1   5     -40.75373306       -61957.602     0.339
   8   2p3/2  1/2  -2   3     -40.12013585        11807.843     0.326
   8   2p1/2  1/2   1   3     -40.75209496        61807.726    -0.325
   8   2p3/2  3/2  -2   3     -40.12181975        35183.786     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518719       -29945.716    -1.000
   8   3s1/2  1/2  -1   3      -4.51023033        29961.237     1.000
                                                     15.521    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768478        -4286.327    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197814        -1259.152    -0.486
   8   3p1/2 -1/2   1   5      -2.47481061        -7740.490     0.485
   8   3p3/2  1/2  -2   4      -2.39677385         1725.067     0.149
   8   3p1/2  1/2   1   4      -2.46999254         7271.066    -0.149
   8   3p3/2  3/2  -2   3      -2.40230422         4289.838     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.144
                                      (S)           -21.237
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330543592
                  INT       -0.0330543592     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001732641
                  INT       -0.0001732641     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047288
                  INT        0.0000047288     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190337529
                  INT       -0.0190337529     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009522554
                  INT       -0.0009522554     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000926867
                  INT       -0.0000926867     RAT   1.0000000000
 IT   3  charge   DNS        0.0056483221
                  INT        0.0056483221     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035851980
                  INT       -0.0035851980     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651458
                  INT        0.0000651458     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968654
                  INT        0.0164968654     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034725127
                  INT       -0.0034725127     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000134165
                  INT       -0.0000134165     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706352
                  INT       -0.0332706352     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002368045
                  INT       -0.0002368045     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004408
                  INT        0.0000004408     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523858062
                  INT       -0.0523858062     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008994993
                  INT       -0.0008994993     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000126176
                  INT        0.0000126176     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486410210
                  INT       -0.0486410210     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001990975
                  INT       -0.0001990975     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000702525
                  INT       -0.0000702525     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346330612
                  INT       -0.0346330612     RAT   1.0000000000
 IT   8  spin     DNS        0.0054189208
                  INT        0.0054189208     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004182240
                  INT       -0.0004182240     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999824054
 <SCF>:     TOTDOSEF    28.9704564972  TOTDOSEFX   28.9704564972

 <CHRDNS>:  TOTNOS       8.9999824054  DQ          -0.0000175946
 <CHRDNS>:  TOTDOS      28.9704564972  TOTDOSX     28.9704564972


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001759 els.
 E_F CORRECTION      0.00000061
 NEW FERMI ENERGY    0.69988477


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.51 s      0.00
  p    1.4788   1.5336    0.0196  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0340   0.0008  -0.00122 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0626   0.0000  -0.00100 -0.00002    -1.53 v+c   -1.53
 E_band         1.28635490 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.16
  p    2.5356   0.6582   -0.0154  -0.0008   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5683   2.6068   -0.7047  -0.0118   0.03533 -0.00032    -0.03 cor    1.15
  f    0.3688   0.0666    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  20.6215   3.8951   -0.7119  -0.0125   0.03523 -0.00034    -2.58 v+c   -1.42
 E_band         2.22562885 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.86 s      4.56
  p    2.3456   0.7244   -0.0051  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1264   3.5932   -0.2997  -0.0469   0.01158  0.00068     0.35 cor    4.54
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9721   4.9877   -0.2966  -0.0487   0.01157  0.00066    -4.54 v+c    0.00
 E_band         2.87465136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.07 s      8.44
  p    2.2751   0.7667   -0.0006  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0951   4.5978    0.2439  -0.0842  -0.01530  0.00073     0.63 cor    8.40
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8573   6.0656    0.2513  -0.0869  -0.01526  0.00072    -6.46 v+c    1.94
 E_band         3.50521387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0073   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4087   1.5386    0.0196  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0114  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0010  -0.0005   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0145  -0.0020   0.00081  0.00000     1.21 v+c    1.24
 E_band         1.26220295 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.51 s      0.14
  p    1.9014   0.7294    0.0105  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3491   2.5898    0.2441  -0.0018  -0.01118  0.00006     0.02 cor    0.13
  f    0.3504   0.0690   -0.0006  -0.0005   0.00006 -0.00000    0.01
 sum  13.8083   3.9391    0.2601  -0.0037  -0.01153  0.00007    -0.46 v+c   -0.33
 E_band         2.15840370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062  -0.0000  -0.00000 -0.00000     0.31 s     -0.78
  p    1.8147   0.7871    0.0125  -0.0010  -0.00042  0.00001     0.02 ns     0.00
  d   16.3543   3.5850    0.4424   0.0109  -0.01562 -0.00038    -0.15 cor   -0.78
  f    0.3363   0.0659   -0.0007  -0.0004   0.00006 -0.00000    0.01
 sum  18.7159   5.0295    0.4604   0.0094  -0.01598 -0.00038     0.18 v+c   -0.59
 E_band         2.80026040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.13 s    -21.24
  p    1.8029   0.8184    0.0099   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3094   4.6082    0.7195   0.2125   0.06654 -0.00313    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0004  -0.0004   0.00006 -0.00000    0.00
 sum  23.6520   6.1095    0.7352   0.2162   0.06624 -0.00315     9.99 v+c  -11.16
 E_band         3.45153550 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9705   9.0000             0.0160           -0.00050
 E_band         4.88185809 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964312932245495     
 <SCF>:   QEL    21.895142941255703     
 <SCF>:   QEL    22.987730689299124     
 <SCF>:   QEL    24.065615567126837     
 <SCF>:   QEL    13.014620060729918     
 <SCF>:   QEL    21.939055133334833     
 <SCF>:   QEL    23.029480261854374     
 <SCF>:   QEL    24.109525185649513     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10953   0.10953   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.5676D-04     B =  5.2846D-05
     rms-error for type  2:  V =  6.4787D-05     B =  1.4724D-04
     rms-error for type  3:  V =  9.8247D-05     B =  2.8368D-05
     rms-error for type  4:  V =  1.3907D-04     B =  5.4642D-05
     rms-error for type  5:  V =  1.9340D-04     B =  5.0464D-05
     rms-error for type  6:  V =  3.3863D-05     B =  1.7217D-04
     rms-error for type  7:  V =  3.5312D-05     B =  5.3149D-04
     rms-error for type  8:  V =  5.0611D-05     B =  9.4034D-05
     iter.  45     average:  V =  1.9340D-04     B =  5.3149D-04

     execution time for last iteration        13.371 sec


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


 *******************************************************************************
  45 ERR 0.193E-03 0.531E-03 EF  0.69988  0.00000 D  28.970 M   0.0160  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750998     2     4    core     -
          Al     1  13   2  p  1/2      -3.994070
          Al     1  13   2  p  3/2      -3.961749     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619724     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.029321     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588726     6    10    core     -
          V      3  23   3  s  1/2      -3.931659     2    12    core     -
          V      3  23   3  p  1/2      -2.075551
          V      3  23   3  p  3/2      -2.014127     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203557     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049027     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488679     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458415
          Cr     4  24   3  p  3/2      -2.381711     6    18    core     -

          Al     5  13   1  s  1/2    -109.412997     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648551     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161375     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293992     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392207     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706589
          Ti     6  22   3  p  3/2      -1.658317     6    18    core     -

          V      7  23   1  s  1/2    -392.056090     2     2    core     -
          V      7  23   2  s  1/2     -43.012083     2     4    core     -
          V      7  23   2  p  1/2     -36.136356
          V      7  23   2  p  3/2     -35.616066     6    10    core     -
          V      7  23   3  s  1/2      -3.954628     2    12    core     -
          V      7  23   3  p  1/2      -2.097287
          V      7  23   3  p  3/2      -2.035719     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220294     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064678     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752971
          Cr     8  24   2  p  3/2     -40.119372     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502709     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471783
          Cr     8  24   3  p  3/2      -2.394995     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722528      -345271.402    -0.997
   1   1s1/2  1/2  -1   2    -109.38720789       345271.415     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100726       -23336.913    -1.000
   1   2s1/2  1/2  -1   3      -6.75098819        23336.904     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96175983        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96175235        -1181.964    -0.333
   1   2p1/2 -1/2   1   5      -3.99406673        -6004.427     0.332
   1   2p3/2  1/2  -2   3      -3.96174488         1180.592     0.334
   1   2p1/2  1/2   1   3      -3.99407420         6005.797    -0.334
   1   2p3/2  3/2  -2   3      -3.96173741         3543.832     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (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    -355.61972739     -1761355.526    -0.992
   2   1s1/2  1/2  -1   2    -355.61972045      1761355.562     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036463      -154129.237    -0.999
   2   2s1/2  1/2  -1   3     -38.13011540       154130.567     0.999
                                                      1.330    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319876       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313226        -8618.896    -0.332
   2   2p1/2 -1/2   1   5     -31.68606735       -45064.821     0.332
   2   2p3/2  1/2  -2   3     -31.26306578         8612.091     0.333
   2   2p1/2  1/2   1   3     -31.68613257        45071.398    -0.332
   2   2p3/2  3/2  -2   3     -31.26299932        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825508       -21220.555    -1.000
   2   3s1/2  1/2  -1   3      -3.36752822        21220.338     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635487        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611332        -1001.416    -0.320
   2   3p1/2 -1/2   1   5      -1.68397020        -5174.056     0.320
   2   3p3/2  1/2  -2   3      -1.63587418          976.565     0.346
   2   3p1/2  1/2   1   3      -1.68420973         5198.958    -0.346
   2   3p3/2  3/2  -2   3      -1.63563739         2966.135     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.140
                                      (S)             1.149
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000551

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932653     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931614      2023733.360     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98523903      -180154.782    -0.998
   3   2s1/2  1/2  -1   3     -42.98407915       180161.143     0.998
                                                      6.361    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918387       -30275.570    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887859       -10106.944    -0.331
   3   2p1/2 -1/2   1   5     -36.10886994       -52999.134     0.330
   3   2p3/2  1/2  -2   3     -35.58857365        10077.205     0.334
   3   2p1/2  1/2   1   3     -36.10916857        53027.783    -0.333
   3   2p3/2  3/2  -2   3     -35.58826906        30276.646     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316767       -25388.053    -1.000
   3   3s1/2  1/2  -1   3      -3.93015080        25386.082     1.000
                                                     -1.971     0.000

   3   3p3/2 -3/2  -2  14      -2.01560360        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458712        -1251.739    -0.289
   3   3p1/2 -1/2   1   5      -2.07508945        -6269.401     0.289
   3   3p3/2  1/2  -2   4      -2.01360379         1154.393     0.375
   3   3p1/2  1/2   1   4      -2.07607570         6367.198    -0.375
   3   3p3/2  3/2  -2   3      -2.01265055         3598.752     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.534
                                      (S)             4.559
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20356790     -2312159.045    -0.990
   4   1s1/2  1/2  -1   2    -430.20354552      2312159.478     0.990
                                                      0.433    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029480      -209101.855    -0.998
   4   2s1/2  1/2  -1   3     -48.04776009       209115.923     0.998
                                                     14.068    -0.000

   4   2p3/2 -3/2  -2   9     -40.10463848       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10397411       -11759.836    -0.330
   4   2p1/2 -1/2   1   5     -40.73691256       -61853.181     0.329
   4   2p3/2  1/2  -2   3     -40.10331111        11698.096     0.335
   4   2p1/2  1/2   1   3     -40.73756098        61912.510    -0.334
   4   2p3/2  3/2  -2   3     -40.10264946        35187.658     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49165831       -29942.334    -1.000
   4   3s1/2  1/2  -1   3      -4.48569991        29936.265     1.000
                                                     -6.069     0.000

   4   3p3/2 -3/2  -2  14      -2.38460740        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257617        -1529.385    -0.264
   4   3p1/2 -1/2   1   5      -2.45754485        -7460.087     0.263
   4   3p3/2  1/2  -2   4      -2.38064987         1346.853     0.398
   4   3p1/2  1/2   1   4      -2.45947988         7643.983    -0.398
   4   3p3/2  3/2  -2   3      -2.37881378         4283.575     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.394
                                      (S)             8.433
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299360      -345275.396    -0.997
   5   1s1/2  1/2  -1   2    -109.41300067       345275.411     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998682       -23351.200    -1.000
   5   2s1/2  1/2  -1   2      -6.76999087        23351.221     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093275        -3547.252    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093409        -1182.295    -0.333
   5   2p1/2 -1/2   1   5      -4.01329085        -6010.976     0.333
   5   2p3/2  1/2  -2   3      -3.98093543         1182.541     0.333
   5   2p1/2  1/2   1   3      -4.01328950         6010.726    -0.333
   5   2p3/2  3/2  -2   2      -3.98093677         3547.256     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    -355.64855612     -1761353.621    -0.992
   6   1s1/2  1/2  -1   2    -355.64854490      1761353.670     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16138223      -154128.629    -0.999
   6   2s1/2  1/2  -1   2     -38.16136740       154128.654     0.999
                                                      0.025    -0.000

   6   2p3/2 -3/2  -2  10     -31.29399998       -25845.853    -0.998
   6   2p3/2 -1/2  -2   3     -31.29399450        -8615.566    -0.333
   6   2p1/2 -1/2   1   5     -31.71697761       -45066.728     0.332
   6   2p3/2  1/2  -2   3     -31.29398903         8615.004     0.333
   6   2p1/2  1/2   1   3     -31.71698309        45067.288    -0.332
   6   2p3/2  3/2  -2   2     -31.29398356        25845.856     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39223349       -21258.563    -1.000
   6   3s1/2  1/2  -1   3      -3.39218009        21258.644     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65834782        -2974.976    -1.000
   6   3p3/2 -1/2  -2   3      -1.65832756         -992.715    -0.332
   6   3p1/2 -1/2   1   5      -1.70657919        -5200.790     0.332
   6   3p3/2  1/2  -2   3      -1.65830732          990.618     0.334
   6   3p1/2  1/2   1   3      -1.70659925         5202.853    -0.334
   6   3p3/2  3/2  -2   3      -1.65828710         2975.009     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.154
                                      (S)             0.156
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05609326     -2023733.593    -0.991
   7   1s1/2  1/2  -1   2    -392.05608724      2023733.593     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01196290      -180158.719    -0.998
   7   2s1/2  1/2  -1   3     -43.01220282       180157.370     0.998
                                                     -1.349     0.000

   7   2p3/2 -3/2  -2   9     -35.61597342       -30276.075    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603537       -10088.967    -0.333
   7   2p1/2 -1/2   1   5     -36.13638583       -53016.126     0.332
   7   2p3/2  1/2  -2   3     -35.61609734        10095.009     0.332
   7   2p1/2  1/2   1   3     -36.13632522        53010.317    -0.331
   7   2p3/2  3/2  -2   3     -35.61615932        30275.846     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95432202       -25415.467    -1.000
   7   3s1/2  1/2  -1   3      -3.95493380        25415.945     1.000
                                                      0.478    -0.000

   7   3p3/2 -3/2  -2  14      -2.03542245        -3605.912    -1.000
   7   3p3/2 -1/2  -2   4      -2.03561885        -1192.366    -0.342
   7   3p1/2 -1/2   1   5      -2.09738708        -6343.277     0.342
   7   3p3/2  1/2  -2   3      -2.03581651         1211.891     0.325
   7   3p1/2  1/2   1   3      -2.09718866         6323.629    -0.324
   7   3p3/2  3/2  -2   3      -2.03601545         3606.036     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.868
                                      (S)            -0.872
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000092

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22027782     -2312162.932    -0.990
   8   1s1/2  1/2  -1   2    -430.22030928      2312161.887     0.990
                                                     -1.046     0.000

   8   2s1/2 -1/2  -1   7     -48.06146892      -209128.194    -0.998
   8   2s1/2  1/2  -1   3     -48.06788715       209092.465     0.998
                                                    -35.729     0.000

   8   2p3/2 -3/2  -2   9     -40.11685851       -35189.859    -0.998
   8   2p3/2 -1/2  -2   4     -40.11852575       -11651.827    -0.340
   8   2p1/2 -1/2   1   5     -40.75379960       -61957.699     0.339
   8   2p3/2  1/2  -2   3     -40.12020159        11807.887     0.326
   8   2p1/2  1/2   1   3     -40.75216085        61807.765    -0.325
   8   2p3/2  3/2  -2   3     -40.12188615        35183.824     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518483       -29945.742    -1.000
   8   3s1/2  1/2  -1   3      -4.51023337        29961.281     1.000
                                                     15.539    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768273        -4286.332    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197734        -1259.115    -0.486
   8   3p1/2 -1/2   1   5      -2.47481233        -7740.543     0.486
   8   3p3/2  1/2  -2   4      -2.39677460         1725.189     0.149
   8   3p1/2  1/2   1   4      -2.46999269         7270.956    -0.149
   8   3p3/2  3/2  -2   3      -2.40230703         4289.847     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.143
                                      (S)           -21.235
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330543151
                  INT       -0.0330543151     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001743958
                  INT       -0.0001743958     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047557
                  INT        0.0000047557     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190347463
                  INT       -0.0190347463     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009468225
                  INT       -0.0009468225     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000934198
                  INT       -0.0000934198     RAT   1.0000000000
 IT   3  charge   DNS        0.0056486636
                  INT        0.0056486636     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035890654
                  INT       -0.0035890654     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000649449
                  INT        0.0000649449     RAT   1.0000000000
 IT   4  charge   DNS        0.0164973888
                  INT        0.0164973888     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034803674
                  INT       -0.0034803674     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000134562
                  INT       -0.0000134562     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706711
                  INT       -0.0332706711     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002374572
                  INT       -0.0002374572     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004385
                  INT        0.0000004385     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523856857
                  INT       -0.0523856857     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009044346
                  INT       -0.0009044346     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000127062
                  INT        0.0000127062     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486402303
                  INT       -0.0486402303     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001960332
                  INT       -0.0001960332     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000711756
                  INT       -0.0000711756     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346330534
                  INT       -0.0346330534     RAT   1.0000000000
 IT   8  spin     DNS        0.0054125429
                  INT        0.0054125429     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004186679
                  INT       -0.0004186679     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999809314
 <SCF>:     TOTDOSEF    28.9705325636  TOTDOSEFX   28.9705325636

 <CHRDNS>:  TOTNOS       8.9999809314  DQ          -0.0000190686
 <CHRDNS>:  TOTDOS      28.9705325636  TOTDOSX     28.9705325636


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001907 els.
 E_F CORRECTION      0.00000066
 NEW FERMI ENERGY    0.69988543


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.53 s      0.00
  p    1.4788   1.5336    0.0195  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0341   0.0008  -0.00122 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0626   0.0000  -0.00100 -0.00002    -1.55 v+c   -1.54
 E_band         1.28635752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.15
  p    2.5356   0.6582   -0.0156  -0.0008   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5685   2.6068   -0.7066  -0.0117   0.03537 -0.00032    -0.03 cor    1.14
  f    0.3688   0.0666    0.0070   0.0006  -0.00017  0.00002   -0.01
 sum  20.6217   3.8951   -0.7141  -0.0124   0.03527 -0.00035    -2.58 v+c   -1.44
 E_band         2.22562969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.87 s      4.56
  p    2.3456   0.7245   -0.0053  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1265   3.5932   -0.3016  -0.0469   0.01164  0.00068     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9723   4.9877   -0.2988  -0.0487   0.01164  0.00066    -4.55 v+c   -0.01
 E_band         2.87465809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.09 s      8.43
  p    2.2751   0.7668   -0.0009  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0951   4.5978    0.2423  -0.0841  -0.01524  0.00073     0.63 cor    8.39
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8573   6.0656    0.2496  -0.0868  -0.01521  0.00072    -6.47 v+c    1.92
 E_band         3.50521956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8659   0.3740   -0.0115  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0011  -0.0004   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0143  -0.0020   0.00081  0.00000     1.20 v+c    1.24
 E_band         1.26220616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.53 s      0.16
  p    1.9014   0.7294    0.0104  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3491   2.5898    0.2436  -0.0019  -0.01120  0.00006     0.02 cor    0.15
  f    0.3504   0.0690   -0.0006  -0.0005   0.00006 -0.00000    0.01
 sum  13.8083   3.9391    0.2594  -0.0038  -0.01154  0.00007    -0.48 v+c   -0.33
 E_band         2.15840868 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.36 s     -0.87
  p    1.8147   0.7871    0.0124  -0.0010  -0.00042  0.00001     0.02 ns     0.00
  d   16.3543   3.5850    0.4439   0.0115  -0.01562 -0.00040    -0.15 cor   -0.87
  f    0.3363   0.0659   -0.0007  -0.0004   0.00006 -0.00000    0.01
 sum  18.7159   5.0295    0.4617   0.0100  -0.01597 -0.00039     0.23 v+c   -0.64
 E_band         2.80026393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.11 s    -21.24
  p    1.8029   0.8184    0.0098   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3096   4.6082    0.7205   0.2125   0.06648 -0.00313    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0005  -0.0004   0.00006 -0.00000    0.00
 sum  23.6522   6.1095    0.7360   0.2162   0.06618 -0.00315     9.97 v+c  -11.17
 E_band         3.45152571 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9705   9.0000             0.0162           -0.00051
 E_band         4.88186336 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964315541068174     
 <SCF>:   QEL    21.895139342152110     
 <SCF>:   QEL    22.987735821726016     
 <SCF>:   QEL    24.065618294890154     
 <SCF>:   QEL    13.014625114387650     
 <SCF>:   QEL    21.939060235687187     
 <SCF>:   QEL    23.029482122529213     
 <SCF>:   QEL    24.109500254093089     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98774  -0.01226   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10950   0.10950  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.2514D-04     B =  3.8605D-05
     rms-error for type  2:  V =  9.2295D-05     B =  1.1301D-04
     rms-error for type  3:  V =  6.4332D-05     B =  1.3832D-05
     rms-error for type  4:  V =  1.0584D-04     B =  3.4591D-05
     rms-error for type  5:  V =  2.0895D-04     B =  3.9206D-05
     rms-error for type  6:  V =  8.1471D-05     B =  1.4703D-04
     rms-error for type  7:  V =  6.1667D-05     B =  4.6422D-04
     rms-error for type  8:  V =  2.7084D-04     B =  6.4124D-05
     iter.  46     average:  V =  2.7084D-04     B =  4.6422D-04

     execution time for last iteration        13.368 sec


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


 *******************************************************************************
  46 ERR 0.271E-03 0.464E-03 EF  0.69989  0.00000 D  28.971 M   0.0162  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750997     2     4    core     -
          Al     1  13   2  p  1/2      -3.994069
          Al     1  13   2  p  3/2      -3.961747     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619709     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130232     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686091
          Ti     2  22   2  p  3/2     -31.263091     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684087
          Ti     2  22   3  p  3/2      -1.635995     6    18    core     -

          V      3  23   1  s  1/2    -392.029307     2     2    core     -
          V      3  23   2  s  1/2     -42.984652     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588719     6    10    core     -
          V      3  23   3  s  1/2      -3.931658     2    12    core     -
          V      3  23   3  p  1/2      -2.075550
          V      3  23   3  p  3/2      -2.014126     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203536     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737224
          Cr     4  24   2  p  3/2     -40.103633     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488678     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458414
          Cr     4  24   3  p  3/2      -2.381710     6    18    core     -

          Al     5  13   1  s  1/2    -109.412995     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648542     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392206     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706589
          Ti     6  22   3  p  3/2      -1.658317     6    18    core     -

          V      7  23   1  s  1/2    -392.056083     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136352
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954628     2    12    core     -
          V      7  23   3  p  1/2      -2.097287
          V      7  23   3  p  3/2      -2.035719     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220274     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064670     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752962
          Cr     8  24   2  p  3/2     -40.119363     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502709     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471783
          Cr     8  24   3  p  3/2      -2.394994     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722146      -345271.399    -0.997
   1   1s1/2  1/2  -1   2    -109.38720411       345271.411     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100611       -23336.911    -1.000
   1   2s1/2  1/2  -1   3      -6.75098708        23336.902     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96175861        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96175115        -1181.962    -0.333
   1   2p1/2 -1/2   1   5      -3.99406554        -6004.428     0.332
   1   2p3/2  1/2  -2   3      -3.96174369         1180.594     0.334
   1   2p1/2  1/2   1   3      -3.99407299         6005.795    -0.334
   1   2p3/2  3/2  -2   3      -3.96173624         3543.832     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    -355.61971215     -1761355.516    -0.992
   2   1s1/2  1/2  -1   2    -355.61970521      1761355.552     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035714      -154129.221    -0.999
   2   2s1/2  1/2  -1   3     -38.13010776       154130.552     0.999
                                                      1.331    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319039       -25846.356    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312385        -8618.897    -0.332
   2   2p1/2 -1/2   1   5     -31.68605884       -45064.813     0.332
   2   2p3/2  1/2  -2   3     -31.26305733         8612.087     0.333
   2   2p1/2  1/2   1   3     -31.68612410        45071.394    -0.332
   2   2p3/2  3/2  -2   3     -31.26299083        25846.582     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825430       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752697        21220.330     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635428        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611257        -1001.424    -0.320
   2   3p1/2 -1/2   1   5      -1.68396928        -5174.044     0.320
   2   3p3/2  1/2  -2   3      -1.63587327          976.557     0.346
   2   3p1/2  1/2   1   3      -1.68420896         5198.963    -0.346
   2   3p3/2  3/2  -2   3      -1.63563633         2966.133     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.141
                                      (S)             1.150
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000552

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02931264     -2023733.181    -0.991
   3   1s1/2  1/2  -1   2    -392.02930225      2023733.350     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98523210      -180154.766    -0.998
   3   2s1/2  1/2  -1   3     -42.98407207       180161.128     0.998
                                                      6.362    -0.000

   3   2p3/2 -3/2  -2   9     -35.58917612       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887079       -10106.945    -0.331
   3   2p1/2 -1/2   1   5     -36.10886205       -52999.126     0.330
   3   2p3/2  1/2  -2   3     -35.58856582        10077.202     0.334
   3   2p1/2  1/2   1   3     -36.10916071        53027.779    -0.333
   3   2p3/2  3/2  -2   3     -35.58826119        30276.643     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316696       -25388.045    -1.000
   3   3s1/2  1/2  -1   3      -3.93014972        25386.074     1.000
                                                     -1.971     0.000

   3   3p3/2 -3/2  -2  14      -2.01560302        -3599.213    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458642        -1251.745    -0.289
   3   3p1/2 -1/2   1   5      -2.07508861        -6269.391     0.289
   3   3p3/2  1/2  -2   4      -2.01360296         1154.388     0.375
   3   3p1/2  1/2   1   4      -2.07607499         6367.200    -0.375
   3   3p3/2  3/2  -2   3      -2.01264961         3598.750     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.535
                                      (S)             4.560
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000902

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20354704     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20352466      2312159.463     0.990
                                                      0.433    -0.000

   4   2s1/2 -1/2  -1   7     -48.05028535      -209101.828    -0.998
   4   2s1/2  1/2  -1   3     -48.04775015       209115.899     0.998
                                                     14.071    -0.000

   4   2p3/2 -3/2  -2   9     -40.10462761       -35185.277    -0.998
   4   2p3/2 -1/2  -2   3     -40.10396312       -11759.840    -0.330
   4   2p1/2 -1/2   1   5     -40.73690133       -61853.165     0.329
   4   2p3/2  1/2  -2   3     -40.10329999        11698.088     0.335
   4   2p1/2  1/2   1   3     -40.73754988        61912.506    -0.334
   4   2p3/2  3/2  -2   3     -40.10263821        35187.652     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49165810       -29942.326    -1.000
   4   3s1/2  1/2  -1   3      -4.48569865        29936.254     1.000
                                                     -6.071     0.000

   4   3p3/2 -3/2  -2  14      -2.38460725        -4284.940    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257565        -1529.403    -0.263
   4   3p1/2 -1/2   1   5      -2.45754404        -7460.065     0.263
   4   3p3/2  1/2  -2   4      -2.38064903         1346.840     0.398
   4   3p1/2  1/2   1   4      -2.45947940         7643.993    -0.398
   4   3p3/2  3/2  -2   3      -2.37881265         4283.573     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.395
                                      (S)             8.433
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299117      -345275.393    -0.997
   5   1s1/2  1/2  -1   2    -109.41299828       345275.409     0.997
                                                      0.015    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998533       -23351.201    -1.000
   5   2s1/2  1/2  -1   2      -6.76998941        23351.222     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093131        -3547.252    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093266        -1182.293    -0.333
   5   2p1/2 -1/2   1   5      -4.01328944        -6010.978     0.333
   5   2p3/2  1/2  -2   3      -3.98093402         1182.543     0.333
   5   2p1/2  1/2   1   3      -4.01328807         6010.725    -0.333
   5   2p3/2  3/2  -2   2      -3.98093538         3547.256     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    -355.64854808     -1761353.613    -0.992
   6   1s1/2  1/2  -1   2    -355.64853686      1761353.662     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16137907      -154128.620    -0.999
   6   2s1/2  1/2  -1   2     -38.16136448       154128.644     0.999
                                                      0.024    -0.000

   6   2p3/2 -3/2  -2  10     -31.29399631       -25845.851    -0.998
   6   2p3/2 -1/2  -2   3     -31.29399090        -8615.562    -0.333
   6   2p1/2 -1/2   1   5     -31.71697403       -45066.727     0.332
   6   2p3/2  1/2  -2   3     -31.29398548         8615.006     0.333
   6   2p1/2  1/2   1   3     -31.71697944        45067.281    -0.332
   6   2p3/2  3/2  -2   2     -31.29398007        25845.854     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39223272       -21258.562    -1.000
   6   3s1/2  1/2  -1   3      -3.39218000        21258.643     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65834706        -2974.976    -1.000
   6   3p3/2 -1/2  -2   3      -1.65832702         -992.703    -0.332
   6   3p1/2 -1/2   1   5      -1.70657887        -5200.802     0.332
   6   3p3/2  1/2  -2   3      -1.65830701          990.629     0.334
   6   3p1/2  1/2   1   3      -1.70659870         5202.841    -0.334
   6   3p3/2  3/2  -2   3      -1.65828701         2975.009     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.153
                                      (S)             0.154
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000173

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05608551     -2023733.586    -0.991
   7   1s1/2  1/2  -1   2    -392.05607951      2023733.585     0.991
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -43.01196069      -180158.706    -0.998
   7   2s1/2  1/2  -1   3     -43.01219955       180157.363     0.998
                                                     -1.343     0.000

   7   2p3/2 -3/2  -2   9     -35.61597054       -30276.073    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603222       -10088.980    -0.333
   7   2p1/2 -1/2   1   5     -36.13638236       -53016.109     0.332
   7   2p3/2  1/2  -2   3     -35.61609391        10094.995     0.332
   7   2p1/2  1/2   1   3     -36.13632202        53010.326    -0.331
   7   2p3/2  3/2  -2   3     -35.61615562        30275.844     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95432333       -25415.468    -1.000
   7   3s1/2  1/2  -1   3      -3.95493239        25415.943     1.000
                                                      0.475    -0.000

   7   3p3/2 -3/2  -2  14      -2.03542369        -3605.912    -1.000
   7   3p3/2 -1/2  -2   4      -2.03561922        -1192.409    -0.342
   7   3p1/2 -1/2   1   5      -2.09738654        -6343.234     0.342
   7   3p3/2  1/2  -2   3      -2.03581599         1211.846     0.325
   7   3p1/2  1/2   1   3      -2.09718900         6323.674    -0.324
   7   3p3/2  3/2  -2   3      -2.03601404         3606.036     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.864
                                      (S)            -0.868
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000091

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22025853     -2312162.917    -0.990
   8   1s1/2  1/2  -1   2    -430.22029000      2312161.871     0.990
                                                     -1.046     0.000

   8   2s1/2 -1/2  -1   7     -48.06146074      -209128.168    -0.998
   8   2s1/2  1/2  -1   3     -48.06787877       209092.441     0.998
                                                    -35.728     0.000

   8   2p3/2 -3/2  -2   9     -40.11684897       -35189.853    -0.998
   8   2p3/2 -1/2  -2   4     -40.11851617       -11651.828    -0.340
   8   2p1/2 -1/2   1   5     -40.75378986       -61957.688     0.339
   8   2p3/2  1/2  -2   3     -40.12019196        11807.883     0.326
   8   2p1/2  1/2   1   3     -40.75215116        61807.758    -0.325
   8   2p3/2  3/2  -2   3     -40.12187647        35183.819     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518479       -29945.736    -1.000
   8   3s1/2  1/2  -1   3      -4.51023291        29961.274     1.000
                                                     15.538    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768272        -4286.331    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197723        -1259.118    -0.486
   8   3p1/2 -1/2   1   5      -2.47481201        -7740.538     0.486
   8   3p3/2  1/2  -2   4      -2.39677436         1725.179     0.149
   8   3p1/2  1/2   1   4      -2.46999249         7270.963    -0.149
   8   3p3/2  3/2  -2   3      -2.40230664         4289.845     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.143
                                      (S)           -21.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330544788
                  INT       -0.0330544788     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001743398
                  INT       -0.0001743398     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047546
                  INT        0.0000047546     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190338786
                  INT       -0.0190338786     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009472469
                  INT       -0.0009472469     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000933751
                  INT       -0.0000933751     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485894
                  INT        0.0056485894     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035890062
                  INT       -0.0035890062     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000649601
                  INT        0.0000649601     RAT   1.0000000000
 IT   4  charge   DNS        0.0164967193
                  INT        0.0164967193     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034800508
                  INT       -0.0034800508     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000134532
                  INT       -0.0000134532     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707546
                  INT       -0.0332707546     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002374349
                  INT       -0.0002374349     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004387
                  INT        0.0000004387     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860028
                  INT       -0.0523860028     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009042034
                  INT       -0.0009042034     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000127010
                  INT        0.0000127010     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486407537
                  INT       -0.0486407537     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001960977
                  INT       -0.0001960977     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000711398
                  INT       -0.0000711398     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346334362
                  INT       -0.0346334362     RAT   1.0000000000
 IT   8  spin     DNS        0.0054129686
                  INT        0.0054129686     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004186536
                  INT       -0.0004186536     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999979586
 <SCF>:     TOTDOSEF    28.9703208378  TOTDOSEFX   28.9703208378

 <CHRDNS>:  TOTNOS       8.9999979586  DQ          -0.0000020414
 <CHRDNS>:  TOTDOS      28.9703208378  TOTDOSX     28.9703208378


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000204 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69988550


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.53 s      0.00
  p    1.4788   1.5336    0.0195  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0341   0.0008  -0.00122 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0073   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0626   0.0000  -0.00100 -0.00002    -1.55 v+c   -1.54
 E_band         1.28635741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.15
  p    2.5356   0.6582   -0.0156  -0.0008   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5683   2.6068   -0.7065  -0.0117   0.03537 -0.00032    -0.03 cor    1.14
  f    0.3688   0.0666    0.0070   0.0006  -0.00017  0.00002   -0.01
 sum  20.6214   3.8951   -0.7141  -0.0124   0.03527 -0.00035    -2.58 v+c   -1.44
 E_band         2.22563034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.87 s      4.56
  p    2.3455   0.7245   -0.0053  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1263   3.5932   -0.3015  -0.0469   0.01164  0.00068     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9720   4.9877   -0.2987  -0.0487   0.01163  0.00066    -4.55 v+c   -0.01
 E_band         2.87465617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.09 s      8.43
  p    2.2751   0.7668   -0.0009  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2424  -0.0841  -0.01524  0.00073     0.63 cor    8.40
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2497  -0.0868  -0.01521  0.00072    -6.47 v+c    1.92
 E_band         3.50521856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8658   0.3740   -0.0115  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0011  -0.0004   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0143  -0.0020   0.00081  0.00000     1.20 v+c    1.24
 E_band         1.26220603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.53 s      0.15
  p    1.9014   0.7294    0.0104  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2437  -0.0019  -0.01120  0.00006     0.02 cor    0.15
  f    0.3504   0.0690   -0.0006  -0.0005   0.00006 -0.00000    0.01
 sum  13.8082   3.9391    0.2595  -0.0038  -0.01154  0.00007    -0.48 v+c   -0.33
 E_band         2.15840774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.35 s     -0.87
  p    1.8147   0.7871    0.0124  -0.0010  -0.00042  0.00001     0.02 ns     0.00
  d   16.3543   3.5850    0.4439   0.0115  -0.01562 -0.00040    -0.15 cor   -0.86
  f    0.3363   0.0659   -0.0007  -0.0004   0.00006 -0.00000    0.01
 sum  18.7159   5.0295    0.4617   0.0100  -0.01597 -0.00039     0.23 v+c   -0.64
 E_band         2.80026471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.11 s    -21.24
  p    1.8028   0.8184    0.0098   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3096   4.6082    0.7204   0.2125   0.06649 -0.00313    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0005  -0.0004   0.00006 -0.00000    0.00
 sum  23.6521   6.1095    0.7360   0.2162   0.06619 -0.00315     9.97 v+c  -11.17
 E_band         3.45153156 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9703   9.0000             0.0162           -0.00051
 E_band         4.88186384 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964314428370471     
 <SCF>:   QEL    21.895140509019736     
 <SCF>:   QEL    22.987732552431932     
 <SCF>:   QEL    24.065616599756243     
 <SCF>:   QEL    13.014623668274037     
 <SCF>:   QEL    21.939058106772904     
 <SCF>:   QEL    23.029482702384261     
 <SCF>:   QEL    24.109510613581239     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.2785D-04     B =  3.9699D-05
     rms-error for type  2:  V =  6.3334D-05     B =  1.1548D-04
     rms-error for type  3:  V =  7.7154D-05     B =  1.4926D-05
     rms-error for type  4:  V =  1.0853D-04     B =  3.6383D-05
     rms-error for type  5:  V =  1.7900D-04     B =  4.0003D-05
     rms-error for type  6:  V =  4.0302D-05     B =  1.4817D-04
     rms-error for type  7:  V =  5.0472D-05     B =  4.6730D-04
     rms-error for type  8:  V =  1.5562D-04     B =  6.6798D-05
     iter.  47     average:  V =  1.7900D-04     B =  4.6730D-04

     execution time for last iteration        13.365 sec


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


 *******************************************************************************
  47 ERR 0.179E-03 0.467E-03 EF  0.69989  0.00000 D  28.970 M   0.0162  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387218     2     2    core     -
          Al     1  13   2  s  1/2      -6.750996     2     4    core     -
          Al     1  13   2  p  1/2      -3.994069
          Al     1  13   2  p  3/2      -3.961747     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684087
          Ti     2  22   3  p  3/2      -1.635995     6    18    core     -

          V      3  23   1  s  1/2    -392.029330     2     2    core     -
          V      3  23   2  s  1/2     -42.984662     2     4    core     -
          V      3  23   2  p  1/2     -36.109023
          V      3  23   2  p  3/2     -35.588730     6    10    core     -
          V      3  23   3  s  1/2      -3.931658     2    12    core     -
          V      3  23   3  p  1/2      -2.075550
          V      3  23   3  p  3/2      -2.014126     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203575     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049035     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737244
          Cr     4  24   2  p  3/2     -40.103653     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488678     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458414
          Cr     4  24   3  p  3/2      -2.381710     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648558     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161377     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392206     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658317     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012086     2     4    core     -
          V      7  23   2  p  1/2     -36.136359
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954627     2    12    core     -
          V      7  23   3  p  1/2      -2.097286
          V      7  23   3  p  3/2      -2.035718     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220313     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064685     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752980
          Cr     8  24   2  p  3/2     -40.119381     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502708     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471783
          Cr     8  24   3  p  3/2      -2.394994     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722707      -345271.408    -0.997
   1   1s1/2  1/2  -1   2    -109.38720949       345271.421     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100598       -23336.912    -1.000
   1   2s1/2  1/2  -1   3      -6.75098667        23336.903     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96175854        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96175097        -1181.972    -0.333
   1   2p1/2 -1/2   1   5      -3.99406526        -6004.419     0.332
   1   2p3/2  1/2  -2   3      -3.96174340         1180.584     0.334
   1   2p1/2  1/2   1   3      -3.99407283         6005.806    -0.334
   1   2p3/2  3/2  -2   3      -3.96173584         3543.833     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    -355.61973682     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972987      1761355.571     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036735      -154129.253    -0.999
   2   2s1/2  1/2  -1   3     -38.13011907       154130.578     0.999
                                                      1.325    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320226       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313602        -8618.884    -0.332
   2   2p1/2 -1/2   1   5     -31.68607141       -45064.838     0.332
   2   2p3/2  1/2  -2   3     -31.26306979         8612.104     0.333
   2   2p1/2  1/2   1   3     -31.68613639        45071.391    -0.332
   2   2p3/2  3/2  -2   3     -31.26300358        25846.588     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825269       -21220.556    -1.000
   2   3s1/2  1/2  -1   3      -3.36752878        21220.340     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63635252        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611196        -1001.363    -0.320
   2   3p1/2 -1/2   1   5      -1.68396980        -5174.109     0.320
   2   3p3/2  1/2  -2   3      -1.63587381          976.614     0.346
   2   3p1/2  1/2   1   3      -1.68420834         5198.909    -0.346
   2   3p3/2  3/2  -2   3      -1.63563798         2966.135     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.135
                                      (S)             1.144
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000548

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933570     -2023733.199    -0.991
   3   1s1/2  1/2  -1   2    -392.02932529      2023733.368     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524223      -180154.796    -0.998
   3   2s1/2  1/2  -1   3     -42.98408243       180161.156     0.998
                                                      6.360    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918776       -30275.573    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888250       -10106.944    -0.331
   3   2p1/2 -1/2   1   5     -36.10887393       -52999.140     0.330
   3   2p3/2  1/2  -2   3     -35.58857758        10077.207     0.334
   3   2p1/2  1/2   1   3     -36.10917254        53027.787    -0.333
   3   2p3/2  3/2  -2   3     -35.58827301        30276.649     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316641       -25388.054    -1.000
   3   3s1/2  1/2  -1   3      -3.93014979        25386.084     1.000
                                                     -1.970     0.000

   3   3p3/2 -3/2  -2  14      -2.01560241        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458601        -1251.735    -0.289
   3   3p1/2 -1/2   1   5      -2.07508841        -6269.405     0.289
   3   3p3/2  1/2  -2   4      -2.01360275         1154.397     0.375
   3   3p1/2  1/2   1   4      -2.07607459         6367.195    -0.375
   3   3p3/2  3/2  -2   3      -2.01264959         3598.752     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.534
                                      (S)             4.559
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358647     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20356405      2312159.493     0.990
                                                      0.433    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030085      -209101.890    -0.998
   4   2s1/2  1/2  -1   3     -48.04776852       209115.944     0.998
                                                     14.054    -0.000

   4   2p3/2 -3/2  -2   9     -40.10464621       -35185.290    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398246       -11759.809    -0.330
   4   2p1/2 -1/2   1   5     -40.73692162       -61853.219     0.329
   4   2p3/2  1/2  -2   3     -40.10332007        11698.126     0.335
   4   2p1/2  1/2   1   3     -40.73756945        61912.493    -0.334
   4   2p3/2  3/2  -2   3     -40.10265903        35187.663     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49165477       -29942.331    -1.000
   4   3s1/2  1/2  -1   3      -4.48570153        29936.273     1.000
                                                     -6.058     0.000

   4   3p3/2 -3/2  -2  14      -2.38460411        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257467        -1529.291    -0.264
   4   3p1/2 -1/2   1   5      -2.45754464        -7460.183     0.263
   4   3p3/2  1/2  -2   4      -2.38064998         1346.913     0.398
   4   3p1/2  1/2   1   4      -2.45947805         7643.923    -0.398
   4   3p3/2  3/2  -2   3      -2.37881536         4283.576     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.391
                                      (S)             8.429
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299584      -345275.402    -0.997
   5   1s1/2  1/2  -1   2    -109.41300274       345275.417     0.997
                                                      0.016    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998705       -23351.199    -1.000
   5   2s1/2  1/2  -1   2      -6.76999091        23351.220     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093289        -3547.252    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093415        -1182.302    -0.333
   5   2p1/2 -1/2   1   5      -4.01329083        -6010.969     0.333
   5   2p3/2  1/2  -2   3      -3.98093541         1182.534     0.333
   5   2p1/2  1/2   1   3      -4.01328956         6010.733    -0.333
   5   2p3/2  3/2  -2   2      -3.98093667         3547.256     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856404     -1761353.630    -0.992
   6   1s1/2  1/2  -1   2    -355.64855284      1761353.679     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16138488      -154128.636    -0.999
   6   2s1/2  1/2  -1   2     -38.16136827       154128.671     0.999
                                                      0.035    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400309       -25845.855    -0.998
   6   2p3/2 -1/2  -2   3     -31.29399715        -8615.591    -0.333
   6   2p1/2 -1/2   1   5     -31.71697985       -45066.710     0.332
   6   2p3/2  1/2  -2   3     -31.29399121         8614.981     0.333
   6   2p1/2  1/2   1   3     -31.71698578        45067.316    -0.332
   6   2p3/2  3/2  -2   2     -31.29398526        25845.859     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39223516       -21258.562    -1.000
   6   3s1/2  1/2  -1   3      -3.39217645        21258.642     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65834955        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832754         -992.806    -0.332
   6   3p1/2 -1/2   1   5      -1.70657741        -5200.698     0.332
   6   3p3/2  1/2  -2   3      -1.65830554          990.527     0.334
   6   3p1/2  1/2   1   3      -1.70659922         5202.943    -0.334
   6   3p3/2  3/2  -2   3      -1.65828357         2975.009     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.163
                                      (S)             0.164
  *********************************************************


          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    -392.05610274     -2023733.604    -0.991
   7   1s1/2  1/2  -1   2    -392.05609665      2023733.602     0.991
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -43.01196040      -180158.763    -0.998
   7   2s1/2  1/2  -1   3     -43.01221136       180157.353     0.998
                                                     -1.411     0.000

   7   2p3/2 -3/2  -2   9     -35.61597283       -30276.084    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603766       -10088.828    -0.333
   7   2p1/2 -1/2   1   5     -36.13639103       -53016.266     0.332
   7   2p3/2  1/2  -2   3     -35.61610251        10095.151     0.332
   7   2p1/2  1/2   1   3     -36.13632760        53010.187    -0.331
   7   2p3/2  3/2  -2   3     -35.61616737        30275.843     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  10      -3.95430688       -25415.456    -1.000
   7   3s1/2  1/2  -1   3      -3.95494721        25415.955     1.000
                                                      0.499    -0.000

   7   3p3/2 -3/2  -2  14      -2.03540773        -3605.909    -1.000
   7   3p3/2 -1/2  -2   4      -2.03561329        -1191.921    -0.342
   7   3p1/2 -1/2   1   5      -2.09739107        -6343.724     0.342
   7   3p3/2  1/2  -2   3      -2.03582023         1212.362     0.324
   7   3p1/2  1/2   1   3      -2.09718333         6323.155    -0.324
   7   3p3/2  3/2  -2   3      -2.03602858         3606.039     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.909
                                      (S)            -0.914
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000098

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22029712     -2312162.949    -0.990
   8   1s1/2  1/2  -1   2    -430.22032854      2312161.903     0.990
                                                     -1.046     0.000

   8   2s1/2 -1/2  -1   7     -48.06147557      -209128.226    -0.998
   8   2s1/2  1/2  -1   3     -48.06789473       209092.491     0.998
                                                    -35.735     0.000

   8   2p3/2 -3/2  -2   9     -40.11686675       -35189.865    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853424       -11651.819    -0.340
   8   2p1/2 -1/2   1   5     -40.75380845       -61957.721     0.339
   8   2p3/2  1/2  -2   3     -40.12021031        11807.901     0.326
   8   2p1/2  1/2   1   3     -40.75216947        61807.765    -0.325
   8   2p3/2  3/2  -2   3     -40.12189511        35183.830     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49518310       -29945.738    -1.000
   8   3s1/2  1/2  -1   3      -4.51023354        29961.284     1.000
                                                     15.545    -0.000

   8   3p3/2 -3/2  -2  14      -2.38768127        -4286.331    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197631        -1259.102    -0.486
   8   3p1/2 -1/2   1   5      -2.47481214        -7740.557     0.486
   8   3p3/2  1/2  -2   4      -2.39677411         1725.232     0.149
   8   3p1/2  1/2   1   4      -2.46999195         7270.912    -0.149
   8   3p3/2  3/2  -2   3      -2.40230728         4289.847     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.143
                                      (S)           -21.235
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330543332
                  INT       -0.0330543332     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001749112
                  INT       -0.0001749112     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000047678
                  INT        0.0000047678     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190349877
                  INT       -0.0190349877     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009445253
                  INT       -0.0009445253     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000937368
                  INT       -0.0000937368     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485133
                  INT        0.0056485133     RAT   1.0000000000
 IT   3  spin     DNS       -0.0035910803
                  INT       -0.0035910803     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000648694
                  INT        0.0000648694     RAT   1.0000000000
 IT   4  charge   DNS        0.0164971968
                  INT        0.0164971968     RAT   1.0000000000
 IT   4  spin     DNS       -0.0034841073
                  INT       -0.0034841073     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000134701
                  INT       -0.0000134701     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707152
                  INT       -0.0332707152     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002377643
                  INT       -0.0002377643     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004375
                  INT        0.0000004375     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523857637
                  INT       -0.0523857637     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009066770
                  INT       -0.0009066770     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000127500
                  INT        0.0000127500     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486399954
                  INT       -0.0486399954     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001944634
                  INT       -0.0001944634     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000716020
                  INT       -0.0000716020     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346326743
                  INT       -0.0346326743     RAT   1.0000000000
 IT   8  spin     DNS        0.0054098736
                  INT        0.0054098736     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004188619
                  INT       -0.0004188619     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999855311
 <SCF>:     TOTDOSEF    28.9704878418  TOTDOSEFX   28.9704878418

 <CHRDNS>:  TOTNOS       8.9999855311  DQ          -0.0000144689
 <CHRDNS>:  TOTDOS      28.9704878418  TOTDOSX     28.9704878418


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001447 els.
 E_F CORRECTION      0.00000050
 NEW FERMI ENERGY    0.69988600


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.53 s      0.00
  p    1.4788   1.5336    0.0195  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3188    0.0341   0.0008  -0.00122 -0.00001    -0.01 cor    0.00
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0626   0.0000  -0.00100 -0.00002    -1.55 v+c   -1.55
 E_band         1.28635878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.14
  p    2.5356   0.6582   -0.0158  -0.0008   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5685   2.6068   -0.7075  -0.0117   0.03539 -0.00032    -0.03 cor    1.13
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6216   3.8951   -0.7152  -0.0124   0.03529 -0.00035    -2.58 v+c   -1.44
 E_band         2.22563032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.87 s      4.56
  p    2.3456   0.7245   -0.0055  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1265   3.5932   -0.3025  -0.0469   0.01167  0.00068     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9722   4.9877   -0.2998  -0.0487   0.01167  0.00066    -4.55 v+c   -0.02
 E_band         2.87465784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.09 s      8.43
  p    2.2751   0.7668   -0.0010  -0.0020   0.00021 -0.00003    -0.00 ns    -0.04
  d   15.0950   4.5978    0.2416  -0.0841  -0.01522  0.00073     0.63 cor    8.39
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8572   6.0656    0.2488  -0.0868  -0.01518  0.00072    -6.48 v+c    1.91
 E_band         3.50522150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns    -0.00
  d    1.8659   0.3740   -0.0116  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0011  -0.0004   0.00007 -0.00000    0.01
 sum   3.8362   3.0146    0.0142  -0.0020   0.00081  0.00000     1.20 v+c    1.23
 E_band         1.26220766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.54 s      0.16
  p    1.9014   0.7294    0.0103  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3491   2.5898    0.2434  -0.0019  -0.01120  0.00006     0.02 cor    0.16
  f    0.3504   0.0690   -0.0006  -0.0005   0.00006 -0.00000    0.01
 sum  13.8083   3.9391    0.2591  -0.0039  -0.01155  0.00007    -0.49 v+c   -0.33
 E_band         2.15840969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.38 s     -0.91
  p    1.8147   0.7871    0.0123  -0.0010  -0.00042  0.00001     0.02 ns     0.00
  d   16.3543   3.5850    0.4447   0.0118  -0.01561 -0.00040    -0.15 cor   -0.91
  f    0.3363   0.0659   -0.0007  -0.0004   0.00006 -0.00000    0.01
 sum  18.7160   5.0295    0.4624   0.0103  -0.01597 -0.00040     0.25 v+c   -0.66
 E_band         2.80026749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.11 s    -21.24
  p    1.8029   0.8184    0.0097   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3096   4.6082    0.7209   0.2125   0.06646 -0.00313    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0005  -0.0004   0.00006 -0.00000    0.00
 sum  23.6522   6.1095    0.7364   0.2162   0.06616 -0.00315     9.97 v+c  -11.18
 E_band         3.45153387 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9705   9.0000             0.0162           -0.00051
 E_band         4.88186786 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964313748109458     
 <SCF>:   QEL    21.895137846250879     
 <SCF>:   QEL    22.987731854007230     
 <SCF>:   QEL    24.065617643502826     
 <SCF>:   QEL    13.014623825723833     
 <SCF>:   QEL    21.939058494275862     
 <SCF>:   QEL    23.029483516799846     
 <SCF>:   QEL    24.109510376951828     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328549

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.0542D-04     B =  3.3569D-05
     rms-error for type  2:  V =  8.2389D-05     B =  1.0043D-04
     rms-error for type  3:  V =  7.1362D-05     B =  1.0405D-05
     rms-error for type  4:  V =  7.7972D-05     B =  2.8517D-05
     rms-error for type  5:  V =  1.4796D-04     B =  3.5072D-05
     rms-error for type  6:  V =  3.6562D-05     B =  1.3556D-04
     rms-error for type  7:  V =  5.4985D-05     B =  4.3354D-04
     rms-error for type  8:  V =  1.5736D-04     B =  5.4707D-05
     iter.  48     average:  V =  1.5736D-04     B =  4.3354D-04

     execution time for last iteration        13.362 sec


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


 *******************************************************************************
  48 ERR 0.157E-03 0.434E-03 EF  0.69989  0.00000 D  28.970 M   0.0162  -0.0005
     ETOT      -3090.30328549    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387232     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619800     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130270     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686136
          Ti     2  22   2  p  3/2     -31.263134     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029395     2     2    core     -
          V      3  23   2  s  1/2     -42.984689     2     4    core     -
          V      3  23   2  p  1/2     -36.109054
          V      3  23   2  p  3/2     -35.588762     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203692     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049083     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737302
          Cr     4  24   2  p  3/2     -40.103709     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413013     2     2    core     -
          Al     5  13   2  s  1/2      -6.769992     2     4    core     -
          Al     5  13   2  p  1/2      -4.013293
          Al     5  13   2  p  3/2      -3.980938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648607     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161390     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717000
          Ti     6  22   2  p  3/2     -31.294011     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056154     2     2    core     -
          V      7  23   2  s  1/2     -43.012104     2     4    core     -
          V      7  23   2  p  1/2     -36.136382
          V      7  23   2  p  3/2     -35.616092     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220429     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064730     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753034
          Cr     8  24   2  p  3/2     -40.119434     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38724157      -345271.442    -0.997
   1   1s1/2  1/2  -1   2    -109.38722303       345271.457     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100234       -23336.913    -1.000
   1   2s1/2  1/2  -1   3      -6.75098192        23336.904     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96175501        -3543.833    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174698        -1182.015    -0.333
   1   2p1/2 -1/2   1   5      -3.99406082        -6004.379     0.332
   1   2p3/2  1/2  -2   3      -3.96173895         1180.542     0.334
   1   2p1/2  1/2   1   3      -3.99406885         6005.850    -0.334
   1   2p3/2  3/2  -2   3      -3.96173093         3543.834     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    -355.61980386     -1761355.591    -0.992
   2   1s1/2  1/2  -1   2    -355.61979685      1761355.625     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13039216      -154129.348    -0.999
   2   2s1/2  1/2  -1   3     -38.13014852       154130.647     0.999
                                                      1.299    -0.000

   2   2p3/2 -3/2  -2  10     -31.26323201       -25846.384    -0.998
   2   2p3/2 -1/2  -2   3     -31.26316698        -8618.827    -0.332
   2   2p1/2 -1/2   1   5     -31.68610392       -45064.930     0.332
   2   2p3/2  1/2  -2   3     -31.26310198         8612.173     0.333
   2   2p1/2  1/2   1   3     -31.68616770        45071.362    -0.332
   2   2p3/2  3/2  -2   3     -31.26303699        25846.604     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824365       -21220.576    -1.000
   2   3s1/2  1/2  -1   3      -3.36753410        21220.359     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63634328        -2966.196    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610762        -1001.104    -0.320
   2   3p1/2 -1/2   1   5      -1.68397013        -5174.376     0.320
   2   3p3/2  1/2  -2   3      -1.63587427          976.854     0.346
   2   3p1/2  1/2   1   3      -1.68420387         5198.677    -0.346
   2   3p3/2  3/2  -2   3      -1.63564315         2966.139     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.108
                                      (S)             1.116
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000534

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02939990     -2023733.254    -0.991
   3   1s1/2  1/2  -1   2    -392.02938937      2023733.422     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98526883      -180154.882    -0.998
   3   2s1/2  1/2  -1   3     -42.98410956       180161.238     0.998
                                                      6.356    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921875       -30275.592    -0.998
   3   2p3/2 -1/2  -2   3     -35.58891361       -10106.944    -0.331
   3   2p1/2 -1/2   1   5     -36.10890551       -52999.177     0.330
   3   2p3/2  1/2  -2   3     -35.58860882        10077.219     0.334
   3   2p1/2  1/2   1   3     -36.10920399        53027.813    -0.333
   3   2p3/2  3/2  -2   3     -35.58830438        30276.667     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316293       -25388.072    -1.000
   3   3s1/2  1/2  -1   3      -3.93014771        25386.104     1.000
                                                     -1.968     0.000

   3   3p3/2 -3/2  -2  14      -2.01559893        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458301        -1251.710    -0.289
   3   3p1/2 -1/2   1   5      -2.07508587        -6269.437     0.289
   3   3p3/2  1/2  -2   4      -2.01360021         1154.417     0.375
   3   3p1/2  1/2   1   4      -2.07607159         6367.181    -0.375
   3   3p3/2  3/2  -2   3      -2.01264747         3598.755     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.532
                                      (S)             4.557
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20370296     -2312159.152    -0.990
   4   1s1/2  1/2  -1   2    -430.20368036      2312159.582     0.990
                                                      0.431    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034337      -209102.087    -0.998
   4   2s1/2  1/2  -1   3     -48.04782269       209116.073     0.998
                                                     13.986    -0.000

   4   2p3/2 -3/2  -2   9     -40.10469845       -35185.331    -0.998
   4   2p3/2 -1/2  -2   3     -40.10403772       -11759.679    -0.330
   4   2p1/2 -1/2   1   5     -40.73698054       -61853.416     0.329
   4   2p3/2  1/2  -2   3     -40.10337834        11698.277     0.335
   4   2p1/2  1/2   1   3     -40.73762543        61912.422    -0.334
   4   2p3/2  3/2  -2   3     -40.10272030        35187.692     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163922       -29942.330    -1.000
   4   3s1/2  1/2  -1   3      -4.48571125        29936.324     1.000
                                                     -6.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38458956        -4284.940    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256889        -1528.833    -0.264
   4   3p1/2 -1/2   1   5      -2.45754527        -7460.656     0.264
   4   3p3/2  1/2  -2   4      -2.38065208         1347.210     0.398
   4   3p1/2  1/2   1   4      -2.45947072         7643.630    -0.397
   4   3p3/2  3/2  -2   3      -2.37882462         4283.587     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.372
                                      (S)             8.410
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301031      -345275.431    -0.997
   5   1s1/2  1/2  -1   2    -109.41301641       345275.448     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999088       -23351.191    -1.000
   5   2s1/2  1/2  -1   2      -6.76999380        23351.213     1.000
                                                      0.021    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093622        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093709        -1182.337    -0.333
   5   2p1/2 -1/2   1   6      -4.01329339        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98093797         1182.498     0.333
   5   2p1/2  1/2   1   3      -4.01329250         6010.767    -0.333
   5   2p3/2  3/2  -2   2      -3.98093884         3547.255     1.000
                                                      0.000     0.000

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


          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    -355.64861293     -1761353.683    -0.992
   6   1s1/2  1/2  -1   2    -355.64860178      1761353.733     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140264      -154128.680    -0.999
   6   2s1/2  1/2  -1   2     -38.16137736       154128.763     0.999
                                                      0.083    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402369       -25845.866    -0.998
   6   2p3/2 -1/2  -2   4     -31.29401547        -8615.712    -0.333
   6   2p1/2 -1/2   1   5     -31.71699620       -45066.624     0.332
   6   2p3/2  1/2  -2   3     -31.29400726         8614.869     0.333
   6   2p1/2  1/2   1   3     -31.71700436        45067.454    -0.332
   6   2p3/2  3/2  -2   2     -31.29399904        25845.879     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39224483       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39216038        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65835947        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832894         -993.249    -0.332
   6   3p1/2 -1/2   1   5      -1.70657033        -5200.252     0.331
   6   3p3/2  1/2  -2   3      -1.65829844          990.087     0.335
   6   3p1/2  1/2   1   3      -1.70660065         5203.381    -0.335
   6   3p3/2  3/2  -2   3      -1.65826799         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.205
                                      (S)             0.207
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000195

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05615750     -2023733.664    -0.991
   7   1s1/2  1/2  -1   2    -392.05615103      2023733.656     0.991
                                                     -0.008     0.000

   7   2s1/2 -1/2  -1   7     -43.01195176      -180158.990    -0.998
   7   2s1/2  1/2  -1   3     -43.01225597       180157.281     0.998
                                                     -1.709     0.000

   7   2p3/2 -3/2  -2   9     -35.61597405       -30276.126    -0.998
   7   2p3/2 -1/2  -2   3     -35.61605277       -10088.157    -0.333
   7   2p1/2 -1/2   1   5     -36.13642022       -53016.947     0.332
   7   2p3/2  1/2  -2   3     -35.61613151        10095.835     0.332
   7   2p1/2  1/2   1   3     -36.13634320        53009.564    -0.331
   7   2p3/2  3/2  -2   3     -35.61621027        30275.835     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95423430       -25415.402    -1.000
   7   3s1/2  1/2  -1   3      -3.95501227        25416.005     1.000
                                                      0.602    -0.000

   7   3p3/2 -3/2  -2  14      -2.03533719        -3605.897    -1.000
   7   3p3/2 -1/2  -2   4      -2.03558686        -1189.781    -0.344
   7   3p1/2 -1/2   1   5      -2.09741081        -6345.875     0.344
   7   3p3/2  1/2  -2   3      -2.03583857         1214.646     0.322
   7   3p1/2  1/2   1   3      -2.09715816         6320.859    -0.322
   7   3p3/2  3/2  -2   3      -2.03609236         3606.050     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.109
                                      (S)            -1.115
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000131

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22041345     -2312163.048    -0.990
   8   1s1/2  1/2  -1   2    -430.22044468      2312162.001     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06151780      -209128.407    -0.998
   8   2s1/2  1/2  -1   3     -48.06794154       209092.644     0.998
                                                    -35.763     0.000

   8   2p3/2 -3/2  -2   9     -40.11691828       -35189.904    -0.998
   8   2p3/2 -1/2  -2   4     -40.11858691       -11651.778    -0.340
   8   2p1/2 -1/2   1   5     -40.75386303       -61957.835     0.339
   8   2p3/2  1/2  -2   3     -40.12026415        11807.968     0.326
   8   2p1/2  1/2   1   3     -40.75222291        61807.776    -0.325
   8   2p3/2  3/2  -2   3     -40.12195013        35183.864     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517476       -29945.731    -1.000
   8   3s1/2  1/2  -1   3      -4.51023457        29961.307     1.000
                                                     15.576    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767404        -4286.329    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197126        -1259.035    -0.486
   8   3p1/2 -1/2   1   5      -2.47481126        -7740.631     0.486
   8   3p3/2  1/2  -2   4      -2.39677175         1725.442     0.149
   8   3p1/2  1/2   1   4      -2.46998834         7270.702    -0.149
   8   3p3/2  3/2  -2   3      -2.40230851         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.142
                                      (S)           -21.234
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536755
                  INT       -0.0330536755     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001774196
                  INT       -0.0001774196     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048258
                  INT        0.0000048258     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190394644
                  INT       -0.0190394644     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009327841
                  INT       -0.0009327841     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000953013
                  INT       -0.0000953013     RAT   1.0000000000
 IT   3  charge   DNS        0.0056482127
                  INT        0.0056482127     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036005204
                  INT       -0.0036005204     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000644937
                  INT        0.0000644937     RAT   1.0000000000
 IT   4  charge   DNS        0.0164992172
                  INT        0.0164992172     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035021289
                  INT       -0.0035021289     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000135406
                  INT       -0.0000135406     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332705233
                  INT       -0.0332705233     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002392204
                  INT       -0.0002392204     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004324
                  INT        0.0000004324     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523846624
                  INT       -0.0523846624     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009175116
                  INT       -0.0009175116     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000129719
                  INT        0.0000129719     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486366311
                  INT       -0.0486366311     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001870556
                  INT       -0.0001870556     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000736335
                  INT       -0.0000736335     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346291586
                  INT       -0.0346291586     RAT   1.0000000000
 IT   8  spin     DNS        0.0053965544
                  INT        0.0053965544     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004197647
                  INT       -0.0004197647     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999331292
 <SCF>:     TOTDOSEF    28.9711571143  TOTDOSEFX   28.9711571143

 <CHRDNS>:  TOTNOS       8.9999331292  DQ          -0.0000668708
 <CHRDNS>:  TOTDOS      28.9711571143  TOTDOSX     28.9711571143


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00006687 els.
 E_F CORRECTION      0.00000231
 NEW FERMI ENERGY    0.69988831


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.56 s      0.01
  p    1.4789   1.5336    0.0194  -0.0009   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3189    0.0342   0.0008  -0.00122 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0626  -0.0000  -0.00100 -0.00002    -1.58 v+c   -1.57
 E_band         1.28636445 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.12
  p    2.5357   0.6582   -0.0164  -0.0007   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5690   2.6067   -0.7118  -0.0116   0.03549 -0.00033    -0.04 cor    1.11
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7201  -0.0122   0.03538 -0.00036    -2.58 v+c   -1.47
 E_band         2.22563478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.89 s      4.56
  p    2.3457   0.7245   -0.0060  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1273   3.5932   -0.3067  -0.0470   0.01181  0.00067     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9731   4.9877   -0.3045  -0.0488   0.01180  0.00066    -4.58 v+c   -0.04
 E_band         2.87466709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.11 s      8.41
  p    2.2752   0.7668   -0.0015  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0956   4.5978    0.2383  -0.0840  -0.01511  0.00073     0.62 cor    8.37
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8578   6.0656    0.2450  -0.0867  -0.01508  0.00071    -6.50 v+c    1.87
 E_band         3.50523251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0118  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0011  -0.0004   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0138  -0.0020   0.00080 -0.00000     1.18 v+c    1.22
 E_band         1.26221452 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.59 s      0.21
  p    1.9015   0.7294    0.0100  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2424  -0.0022  -0.01123  0.00007     0.02 cor    0.21
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2578  -0.0041  -0.01158  0.00007    -0.54 v+c   -0.33
 E_band         2.15841830 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.49 s     -1.11
  p    1.8148   0.7871    0.0120  -0.0010  -0.00042  0.00001     0.02 ns     0.01
  d   16.3546   3.5850    0.4483   0.0131  -0.01560 -0.00043    -0.17 cor   -1.11
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7163   5.0295    0.4656   0.0117  -0.01596 -0.00043     0.34 v+c   -0.77
 E_band         2.80028078 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.08 s    -21.23
  p    1.8029   0.8184    0.0095   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3097   4.6082    0.7230   0.2125   0.06632 -0.00314    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0005  -0.0004   0.00006 -0.00000    0.00
 sum  23.6524   6.1095    0.7382   0.2162   0.06602 -0.00316     9.94 v+c  -11.20
 E_band         3.45154752 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9712   9.0000             0.0165           -0.00052
 E_band         4.88188668 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307596728636     
 <SCF>:   QEL    21.895134445222677     
 <SCF>:   QEL    22.987732473719159     
 <SCF>:   QEL    24.065618689939409     
 <SCF>:   QEL    13.014621078520577     
 <SCF>:   QEL    21.939059356350128     
 <SCF>:   QEL    23.029487205829561     
 <SCF>:   QEL    24.109516001382911     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00830   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328539

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750959
 *******************************************************************************

     rms-error for type  1:  V =  2.2156D-05     B =  9.2611D-06
     rms-error for type  2:  V =  8.3357D-05     B =  3.8729D-05
     rms-error for type  3:  V =  2.2464D-05     B =  2.4214D-05
     rms-error for type  4:  V =  3.6784D-05     B =  5.4930D-06
     rms-error for type  5:  V =  3.7240D-05     B =  1.5714D-05
     rms-error for type  6:  V =  8.1665D-06     B =  8.0500D-05
     rms-error for type  7:  V =  6.5007D-05     B =  2.8549D-04
     rms-error for type  8:  V =  9.0278D-05     B =  7.5958D-06
     iter.  49     average:  V =  9.0278D-05     B =  2.8549D-04

     execution time for last iteration        13.357 sec


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


 *******************************************************************************
  49 ERR 0.903E-04 0.285E-03 EF  0.69989  0.00000 D  28.971 M   0.0165  -0.0005
     ETOT      -3090.30328539    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387233     2     2    core     -
          Al     1  13   2  s  1/2      -6.750990     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619806     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130271     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686137
          Ti     2  22   2  p  3/2     -31.263136     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367887     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684083
          Ti     2  22   3  p  3/2      -1.635992     6    18    core     -

          V      3  23   1  s  1/2    -392.029401     2     2    core     -
          V      3  23   2  s  1/2     -42.984691     2     4    core     -
          V      3  23   2  p  1/2     -36.109057
          V      3  23   2  p  3/2     -35.588764     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203709     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049090     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737310
          Cr     4  24   2  p  3/2     -40.103717     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413016     2     2    core     -
          Al     5  13   2  s  1/2      -6.769992     2     4    core     -
          Al     5  13   2  p  1/2      -4.013293
          Al     5  13   2  p  3/2      -3.980937     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648616     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161392     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717003
          Ti     6  22   2  p  3/2     -31.294014     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392201     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056164     2     2    core     -
          V      7  23   2  s  1/2     -43.012107     2     4    core     -
          V      7  23   2  p  1/2     -36.136386
          V      7  23   2  p  3/2     -35.616096     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035713     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220447     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064736     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753042
          Cr     8  24   2  p  3/2     -40.119442     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38724278      -345271.450    -0.997
   1   1s1/2  1/2  -1   2    -109.38722390       345271.465     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100012       -23336.912    -1.000
   1   2s1/2  1/2  -1   3      -6.75097931        23336.903     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175275        -3543.832    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174456        -1182.030    -0.333
   1   2p1/2 -1/2   1   5      -3.99405824        -6004.364     0.332
   1   2p3/2  1/2  -2   3      -3.96173637         1180.528     0.334
   1   2p1/2  1/2   1   3      -3.99406643         6005.864    -0.334
   1   2p3/2  3/2  -2   3      -3.96172819         3543.834     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    -355.61980944     -1761355.598    -0.992
   2   1s1/2  1/2  -1   2    -355.61980241      1761355.632     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13039230      -154129.363    -0.999
   2   2s1/2  1/2  -1   3     -38.13015032       154130.652     0.999
                                                      1.289    -0.000

   2   2p3/2 -3/2  -2  10     -31.26323282       -25846.386    -0.998
   2   2p3/2 -1/2  -2   3     -31.26316823        -8618.806    -0.332
   2   2p1/2 -1/2   1   5     -31.68610563       -45064.955     0.332
   2   2p3/2  1/2  -2   3     -31.26310366         8612.196     0.333
   2   2p1/2  1/2   1   3     -31.68616899        45071.344    -0.332
   2   2p3/2  3/2  -2   3     -31.26303911        25846.605     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823951       -21220.573    -1.000
   2   3s1/2  1/2  -1   3      -3.36753512        21220.357     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633927        -2966.196    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610537        -1001.010    -0.320
   2   3p1/2 -1/2   1   5      -1.68396953        -5174.468     0.320
   2   3p3/2  1/2  -2   3      -1.63587374          976.940     0.346
   2   3p1/2  1/2   1   3      -1.68420155         5198.590    -0.346
   2   3p3/2  3/2  -2   3      -1.63564431         2966.138     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.098
                                      (S)             1.107
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000529

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02940645     -2023733.261    -0.991
   3   1s1/2  1/2  -1   2    -392.02939587      2023733.430     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527075      -180154.893    -0.998
   3   2s1/2  1/2  -1   3     -42.98411132       180161.250     0.998
                                                      6.357    -0.000

   3   2p3/2 -3/2  -2   9     -35.58922118       -30275.594    -0.998
   3   2p3/2 -1/2  -2   3     -35.58891600       -10106.947    -0.331
   3   2p1/2 -1/2   1   5     -36.10890790       -52999.179     0.330
   3   2p3/2  1/2  -2   3     -35.58861116        10077.218     0.334
   3   2p1/2  1/2   1   3     -36.10920643        53027.819    -0.333
   3   2p3/2  3/2  -2   3     -35.58830668        30276.669     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316149       -25388.070    -1.000
   3   3s1/2  1/2  -1   3      -3.93014590        25386.103     1.000
                                                     -1.968     0.000

   3   3p3/2 -3/2  -2  14      -2.01559761        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458156        -1251.717    -0.289
   3   3p1/2 -1/2   1   5      -2.07508430        -6269.429     0.289
   3   3p3/2  1/2  -2   4      -2.01359863         1154.412     0.375
   3   3p1/2  1/2   1   4      -2.07607015         6367.186    -0.375
   3   3p3/2  3/2  -2   3      -2.01264577         3598.755     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.533
                                      (S)             4.558
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20371996     -2312159.165    -0.990
   4   1s1/2  1/2  -1   2    -430.20369730      2312159.595     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034811      -209102.125    -0.998
   4   2s1/2  1/2  -1   3     -48.04783130       209116.088     0.998
                                                     13.963    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470494       -35185.339    -0.998
   4   2p3/2 -1/2  -2   3     -40.10404522       -11759.634    -0.330
   4   2p1/2 -1/2   1   5     -40.73698913       -61853.470     0.329
   4   2p3/2  1/2  -2   3     -40.10338684        11698.325     0.335
   4   2p1/2  1/2   1   3     -40.73763304        61912.387    -0.334
   4   2p3/2  3/2  -2   3     -40.10272980        35187.696     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163380       -29942.321    -1.000
   4   3s1/2  1/2  -1   3      -4.48571425        29936.332     1.000
                                                     -5.989     0.000

   4   3p3/2 -3/2  -2  14      -2.38458454        -4284.937    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256679        -1528.680    -0.264
   4   3p1/2 -1/2   1   5      -2.45754527        -7460.811     0.264
   4   3p3/2  1/2  -2   4      -2.38065260         1347.309     0.397
   4   3p1/2  1/2   1   4      -2.45946807         7643.529    -0.397
   4   3p3/2  3/2  -2   3      -2.37882753         4283.589     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.366
                                      (S)             8.404
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301330      -345275.439    -0.997
   5   1s1/2  1/2  -1   2    -109.41301913       345275.456     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999097       -23351.189    -1.000
   5   2s1/2  1/2  -1   2      -6.76999357        23351.211     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093620        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093694        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329310        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093769         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01329234         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093843         3547.255     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64862112     -1761353.693    -0.992
   6   1s1/2  1/2  -1   2    -355.64860999      1761353.743     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140600      -154128.684    -0.999
   6   2s1/2  1/2  -1   2     -38.16137748       154128.785     0.999
                                                      0.101    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402739       -25845.868    -0.998
   6   2p3/2 -1/2  -2   4     -31.29401832        -8615.757    -0.333
   6   2p1/2 -1/2   1   5     -31.71699826       -45066.587     0.332
   6   2p3/2  1/2  -2   3     -31.29400925         8614.827     0.333
   6   2p1/2  1/2   1   3     -31.71700725        45067.501    -0.332
   6   2p3/2  3/2  -2   2     -31.29400019        25845.883     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39224844       -21258.556    -1.000
   6   3s1/2  1/2  -1   3      -3.39215436        21258.628     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65836316        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832943         -993.415    -0.331
   6   3p1/2 -1/2   1   5      -1.70656764        -5200.085     0.331
   6   3p3/2  1/2  -2   3      -1.65829575          989.923     0.335
   6   3p1/2  1/2   1   3      -1.70660115         5203.544    -0.335
   6   3p3/2  3/2  -2   3      -1.65826212         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.221
                                      (S)             0.223
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000202

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05616758     -2023733.676    -0.991
   7   1s1/2  1/2  -1   2    -392.05616097      2023733.665     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01194457      -180159.064    -0.998
   7   2s1/2  1/2  -1   3     -43.01226960       180157.238     0.998
                                                     -1.825     0.000

   7   2p3/2 -3/2  -2   9     -35.61596988       -30276.139    -0.998
   7   2p3/2 -1/2  -2   3     -35.61605403       -10087.894    -0.333
   7   2p1/2 -1/2   1   5     -36.13642693       -53017.207     0.332
   7   2p3/2  1/2  -2   3     -35.61613820        10096.101     0.332
   7   2p1/2  1/2   1   3     -36.13634459        53009.314    -0.331
   7   2p3/2  3/2  -2   3     -35.61622241        30275.829     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95420600       -25415.382    -1.000
   7   3s1/2  1/2  -1   3      -3.95503783        25416.024     1.000
                                                      0.642    -0.000

   7   3p3/2 -3/2  -2  14      -2.03530963        -3605.892    -1.000
   7   3p3/2 -1/2  -2   4      -2.03557652        -1188.948    -0.345
   7   3p1/2 -1/2   1   5      -2.09741861        -6346.713     0.345
   7   3p3/2  1/2  -2   3      -2.03584574         1215.543     0.321
   7   3p1/2  1/2   1   3      -2.09714838         6319.957    -0.321
   7   3p3/2  3/2  -2   3      -2.03611736         3606.055     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.187
                                      (S)            -1.194
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000143

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22043184     -2312163.063    -0.990
   8   1s1/2  1/2  -1   2    -430.22046301      2312162.016     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06152352      -209128.441    -0.998
   8   2s1/2  1/2  -1   3     -48.06794878       209092.669     0.998
                                                    -35.773     0.000

   8   2p3/2 -3/2  -2   9     -40.11692566       -35189.911    -0.998
   8   2p3/2 -1/2  -2   4     -40.11859468       -11651.762    -0.340
   8   2p1/2 -1/2   1   5     -40.75387131       -61957.862     0.339
   8   2p3/2  1/2  -2   3     -40.12027231        11807.989     0.326
   8   2p1/2  1/2   1   3     -40.75223082        61807.769    -0.325
   8   2p3/2  3/2  -2   3     -40.12195868        35183.870     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517184       -29945.722    -1.000
   8   3s1/2  1/2  -1   3      -4.51023475        29961.307     1.000
                                                     15.586    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767152        -4286.327    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196946        -1259.012    -0.486
   8   3p1/2 -1/2   1   5      -2.47481081        -7740.653     0.486
   8   3p3/2  1/2  -2   4      -2.39677083         1725.511     0.149
   8   3p1/2  1/2   1   4      -2.46998699         7270.629    -0.149
   8   3p3/2  3/2  -2   3      -2.40230880         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.142
                                      (S)           -21.234
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330540474
                  INT       -0.0330540474     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001783773
                  INT       -0.0001783773     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048490
                  INT        0.0000048490     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190379590
                  INT       -0.0190379590     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009288440
                  INT       -0.0009288440     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000958707
                  INT       -0.0000958707     RAT   1.0000000000
 IT   3  charge   DNS        0.0056484354
                  INT        0.0056484354     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036046249
                  INT       -0.0036046249     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643682
                  INT        0.0000643682     RAT   1.0000000000
 IT   4  charge   DNS        0.0164979393
                  INT        0.0164979393     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035092553
                  INT       -0.0035092553     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000135686
                  INT       -0.0000135686     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707577
                  INT       -0.0332707577     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002398130
                  INT       -0.0002398130     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004311
                  INT        0.0000004311     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523853887
                  INT       -0.0523853887     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009216886
                  INT       -0.0009216886     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130540
                  INT        0.0000130540     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486374018
                  INT       -0.0486374018     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001839053
                  INT       -0.0001839053     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000744458
                  INT       -0.0000744458     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346300955
                  INT       -0.0346300955     RAT   1.0000000000
 IT   8  spin     DNS        0.0053918342
                  INT        0.0053918342     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004201486
                  INT       -0.0004201486     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999791379
 <SCF>:     TOTDOSEF    28.9706069602  TOTDOSEFX   28.9706069602

 <CHRDNS>:  TOTNOS       8.9999791379  DQ          -0.0000208621
 <CHRDNS>:  TOTDOS      28.9706069602  TOTDOSX     28.9706069602


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002086 els.
 E_F CORRECTION      0.00000072
 NEW FERMI ENERGY    0.69988903


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.57 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3189    0.0342   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0626  -0.0000  -0.00100 -0.00002    -1.59 v+c   -1.58
 E_band         1.28636574 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.11
  p    2.5356   0.6582   -0.0166  -0.0007   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5686   2.6067   -0.7136  -0.0115   0.03553 -0.00033    -0.04 cor    1.10
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6218   3.8951   -0.7221  -0.0122   0.03543 -0.00036    -2.58 v+c   -1.48
 E_band         2.22563685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.90 s      4.56
  p    2.3456   0.7245   -0.0062  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1267   3.5932   -0.3083  -0.0470   0.01186  0.00067     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00018  0.00001   -0.01
 sum  19.9724   4.9877   -0.3063  -0.0488   0.01185  0.00065    -4.59 v+c   -0.05
 E_band         2.87466863 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.12 s      8.40
  p    2.2751   0.7668   -0.0016  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0950   4.5978    0.2371  -0.0840  -0.01508  0.00073     0.62 cor    8.37
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8571   6.0656    0.2436  -0.0867  -0.01504  0.00071    -6.51 v+c    1.85
 E_band         3.50523824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0119  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0011  -0.0004   0.00006 -0.00000    0.01
 sum   3.8362   3.0146    0.0137  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221629 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.61 s      0.22
  p    1.9014   0.7294    0.0099  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3491   2.5898    0.2421  -0.0023  -0.01124  0.00007     0.02 cor    0.22
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8082   3.9391    0.2573  -0.0042  -0.01159  0.00007    -0.56 v+c   -0.33
 E_band         2.15842025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.53 s     -1.19
  p    1.8147   0.7871    0.0118  -0.0010  -0.00042  0.00001     0.02 ns     0.01
  d   16.3545   3.5850    0.4498   0.0136  -0.01560 -0.00045    -0.17 cor   -1.19
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7161   5.0295    0.4670   0.0122  -0.01596 -0.00044     0.38 v+c   -0.81
 E_band         2.80028248 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.07 s    -21.23
  p    1.8028   0.8184    0.0094   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3098   4.6082    0.7239   0.2125   0.06627 -0.00314    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6524   6.1095    0.7390   0.2162   0.06597 -0.00316     9.93 v+c  -11.21
 E_band         3.45155566 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9706   9.0000             0.0166           -0.00053
 E_band         4.88189256 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964303885568732     
 <SCF>:   QEL    21.895134878279482     
 <SCF>:   QEL    22.987730652657927     
 <SCF>:   QEL    24.065623818703894     
 <SCF>:   QEL    13.014618631283797     
 <SCF>:   QEL    21.939058431668734     
 <SCF>:   QEL    23.029483751308206     
 <SCF>:   QEL    24.109525419405141     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00830   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10953   0.10953  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328541

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750959
 *******************************************************************************

     rms-error for type  1:  V =  8.2009D-05     B =  4.2247D-06
     rms-error for type  2:  V =  6.7151D-05     B =  1.7428D-05
     rms-error for type  3:  V =  4.0908D-05     B =  3.2602D-05
     rms-error for type  4:  V =  1.1064D-04     B =  1.2453D-05
     rms-error for type  5:  V =  1.0400D-04     B =  1.0197D-05
     rms-error for type  6:  V =  2.2910D-05     B =  5.9330D-05
     rms-error for type  7:  V =  2.0238D-05     B =  2.2796D-04
     rms-error for type  8:  V =  4.4707D-05     B =  7.7123D-06
     iter.  50     average:  V =  1.1064D-04     B =  2.2796D-04

     execution time for last iteration        13.385 sec


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


 *******************************************************************************
  50 ERR 0.111E-03 0.228E-03 EF  0.69989  0.00000 D  28.971 M   0.0166  -0.0005
     ETOT      -3090.30328541    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387234     2     2    core     -
          Al     1  13   2  s  1/2      -6.750990     2     4    core     -
          Al     1  13   2  p  1/2      -3.994063
          Al     1  13   2  p  3/2      -3.961741     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619808     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130272     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686139
          Ti     2  22   2  p  3/2     -31.263137     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635992     6    18    core     -

          V      3  23   1  s  1/2    -392.029403     2     2    core     -
          V      3  23   2  s  1/2     -42.984692     2     4    core     -
          V      3  23   2  p  1/2     -36.109058
          V      3  23   2  p  3/2     -35.588765     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203712     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049091     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737312
          Cr     4  24   2  p  3/2     -40.103719     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413017     2     2    core     -
          Al     5  13   2  s  1/2      -6.769993     2     4    core     -
          Al     5  13   2  p  1/2      -4.013293
          Al     5  13   2  p  3/2      -3.980938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648617     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161393     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717004
          Ti     6  22   2  p  3/2     -31.294015     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056166     2     2    core     -
          V      7  23   2  s  1/2     -43.012108     2     4    core     -
          V      7  23   2  p  1/2     -36.136387
          V      7  23   2  p  3/2     -35.616097     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220451     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064738     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753044
          Cr     8  24   2  p  3/2     -40.119444     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38724386      -345271.451    -0.997
   1   1s1/2  1/2  -1   2    -109.38722493       345271.466     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100053       -23336.912    -1.000
   1   2s1/2  1/2  -1   3      -6.75097966        23336.903     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175317        -3543.833    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174495        -1182.032    -0.333
   1   2p1/2 -1/2   1   5      -3.99405861        -6004.362     0.332
   1   2p3/2  1/2  -2   3      -3.96173674         1180.525     0.334
   1   2p1/2  1/2   1   3      -3.99406683         6005.867    -0.334
   1   2p3/2  3/2  -2   3      -3.96172853         3543.834     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    -355.61981150     -1761355.599    -0.992
   2   1s1/2  1/2  -1   2    -355.61980446      1761355.633     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13039334      -154129.366    -0.999
   2   2s1/2  1/2  -1   3     -38.13015166       154130.653     0.999
                                                      1.288    -0.000

   2   2p3/2 -3/2  -2  10     -31.26323399       -25846.387    -0.998
   2   2p3/2 -1/2  -2   3     -31.26316948        -8618.802    -0.332
   2   2p1/2 -1/2   1   5     -31.68610697       -45064.960     0.332
   2   2p3/2  1/2  -2   3     -31.26310499         8612.200     0.333
   2   2p1/2  1/2   1   3     -31.68617025        45071.341    -0.332
   2   2p3/2  3/2  -2   3     -31.26304052        25846.605     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823932       -21220.575    -1.000
   2   3s1/2  1/2  -1   3      -3.36753585        21220.358     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633905        -2966.196    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610546        -1000.994    -0.320
   2   3p1/2 -1/2   1   5      -1.68396992        -5174.485     0.320
   2   3p3/2  1/2  -2   3      -1.63587414          976.955     0.346
   2   3p1/2  1/2   1   3      -1.68420163         5198.575    -0.346
   2   3p3/2  3/2  -2   3      -1.63564501         2966.138     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.097
                                      (S)             1.105
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000528

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02940860     -2023733.262    -0.991
   3   1s1/2  1/2  -1   2    -392.02939802      2023733.431     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527215      -180154.895    -0.998
   3   2s1/2  1/2  -1   3     -42.98411258       180161.252     0.998
                                                      6.357    -0.000

   3   2p3/2 -3/2  -2   9     -35.58922267       -30275.594    -0.998
   3   2p3/2 -1/2  -2   3     -35.58891745       -10106.949    -0.331
   3   2p1/2 -1/2   1   5     -36.10890933       -52999.178     0.330
   3   2p3/2  1/2  -2   3     -35.58861258        10077.216     0.334
   3   2p1/2  1/2   1   3     -36.10920789        53027.822    -0.333
   3   2p3/2  3/2  -2   3     -35.58830806        30276.670     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316195       -25388.072    -1.000
   3   3s1/2  1/2  -1   3      -3.93014600        25386.104     1.000
                                                     -1.968     0.000

   3   3p3/2 -3/2  -2  14      -2.01559803        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458186        -1251.724    -0.289
   3   3p1/2 -1/2   1   5      -2.07508450        -6269.423     0.289
   3   3p3/2  1/2  -2   4      -2.01359881         1154.407     0.375
   3   3p1/2  1/2   1   4      -2.07607047         6367.191    -0.375
   3   3p3/2  3/2  -2   3      -2.01264584         3598.755     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.533
                                      (S)             4.558
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20372316     -2312159.167    -0.990
   4   1s1/2  1/2  -1   2    -430.20370050      2312159.597     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034954      -209102.131    -0.998
   4   2s1/2  1/2  -1   3     -48.04783330       209116.090     0.998
                                                     13.960    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470663       -35185.340    -0.998
   4   2p3/2 -1/2  -2   3     -40.10404706       -11759.628    -0.330
   4   2p1/2 -1/2   1   5     -40.73699113       -61853.479     0.329
   4   2p3/2  1/2  -2   3     -40.10338883        11698.332     0.335
   4   2p1/2  1/2   1   3     -40.73763490        61912.382    -0.334
   4   2p3/2  3/2  -2   3     -40.10273193        35187.696     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163323       -29942.321    -1.000
   4   3s1/2  1/2  -1   3      -4.48571493        29936.335     1.000
                                                     -5.986     0.000

   4   3p3/2 -3/2  -2  14      -2.38458398        -4284.937    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256666        -1528.658    -0.264
   4   3p1/2 -1/2   1   5      -2.45754546        -7460.835     0.264
   4   3p3/2  1/2  -2   4      -2.38065286         1347.323     0.397
   4   3p1/2  1/2   1   4      -2.45946787         7643.515    -0.397
   4   3p3/2  3/2  -2   3      -2.37882815         4283.589     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.365
                                      (S)             8.403
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301430      -345275.440    -0.997
   5   1s1/2  1/2  -1   2    -109.41302009       345275.457     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999149       -23351.189    -1.000
   5   2s1/2  1/2  -1   2      -6.76999404        23351.211     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093671        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093743        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329357        -6010.919     0.333
   5   2p3/2  1/2  -2   3      -3.98093816         1182.484     0.333
   5   2p1/2  1/2   1   3      -4.01329284         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093888         3547.255     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64862275     -1761353.695    -0.992
   6   1s1/2  1/2  -1   2    -355.64861162      1761353.744     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140710      -154128.684    -0.999
   6   2s1/2  1/2  -1   2     -38.16137796       154128.788     0.999
                                                      0.105    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402850       -25845.868    -0.998
   6   2p3/2 -1/2  -2   4     -31.29401928        -8615.765    -0.333
   6   2p1/2 -1/2   1   5     -31.71699906       -45066.580     0.332
   6   2p3/2  1/2  -2   3     -31.29401005         8614.819     0.333
   6   2p1/2  1/2   1   3     -31.71700821        45067.510    -0.332
   6   2p3/2  3/2  -2   2     -31.29400082        25845.884     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39224955       -21258.556    -1.000
   6   3s1/2  1/2  -1   3      -3.39215363        21258.628     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65836424        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832991         -993.446    -0.331
   6   3p1/2 -1/2   1   5      -1.70656752        -5200.053     0.331
   6   3p3/2  1/2  -2   3      -1.65829563          989.892     0.335
   6   3p1/2  1/2   1   3      -1.70660164         5203.576    -0.335
   6   3p3/2  3/2  -2   3      -1.65826139         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.224
                                      (S)             0.226
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000203

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05616940     -2023733.677    -0.991
   7   1s1/2  1/2  -1   2    -392.05616276      2023733.666     0.991
                                                     -0.011     0.000

   7   2s1/2 -1/2  -1   7     -43.01194344      -180159.077    -0.998
   7   2s1/2  1/2  -1   3     -43.01227269       180157.228     0.998
                                                     -1.849     0.000

   7   2p3/2 -3/2  -2   9     -35.61596930       -30276.141    -0.998
   7   2p3/2 -1/2  -2   3     -35.61605455       -10087.840    -0.333
   7   2p1/2 -1/2   1   5     -36.13642855       -53017.259     0.332
   7   2p3/2  1/2  -2   3     -35.61613983        10096.155     0.332
   7   2p1/2  1/2   1   3     -36.13634513        53009.263    -0.331
   7   2p3/2  3/2  -2   3     -35.61622513        30275.827     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95420078       -25415.378    -1.000
   7   3s1/2  1/2  -1   3      -3.95504352        25416.029     1.000
                                                      0.650    -0.000

   7   3p3/2 -3/2  -2  14      -2.03530453        -3605.891    -1.000
   7   3p3/2 -1/2  -2   4      -2.03557491        -1188.780    -0.345
   7   3p1/2 -1/2   1   5      -2.09742068        -6346.882     0.345
   7   3p3/2  1/2  -2   3      -2.03584768         1215.725     0.321
   7   3p1/2  1/2   1   3      -2.09714689         6319.774    -0.321
   7   3p3/2  3/2  -2   3      -2.03612291         3606.056     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.203
                                      (S)            -1.210
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000146

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22043546     -2312163.065    -0.990
   8   1s1/2  1/2  -1   2    -430.22046662      2312162.018     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06152534      -209128.447    -0.998
   8   2s1/2  1/2  -1   3     -48.06795085       209092.672     0.998
                                                    -35.774     0.000

   8   2p3/2 -3/2  -2   9     -40.11692773       -35189.912    -0.998
   8   2p3/2 -1/2  -2   4     -40.11859681       -11651.760    -0.340
   8   2p1/2 -1/2   1   5     -40.75387352       -61957.867     0.339
   8   2p3/2  1/2  -2   3     -40.12027450        11807.992     0.326
   8   2p1/2  1/2   1   3     -40.75223297        61807.768    -0.325
   8   2p3/2  3/2  -2   3     -40.12196093        35183.870     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517183       -29945.722    -1.000
   8   3s1/2  1/2  -1   3      -4.51023522        29961.310     1.000
                                                     15.587    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767151        -4286.327    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196956        -1259.009    -0.486
   8   3p1/2 -1/2   1   5      -2.47481114        -7740.657     0.486
   8   3p3/2  1/2  -2   4      -2.39677108         1725.522     0.149
   8   3p1/2  1/2   1   4      -2.46998717         7270.619    -0.149
   8   3p3/2  3/2  -2   3      -2.40230923         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.142
                                      (S)           -21.234
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330542575
                  INT       -0.0330542575     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001785637
                  INT       -0.0001785637     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048538
                  INT        0.0000048538     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190369683
                  INT       -0.0190369683     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009281953
                  INT       -0.0009281953     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000959758
                  INT       -0.0000959758     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485477
                  INT        0.0056485477     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036055682
                  INT       -0.0036055682     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643490
                  INT        0.0000643490     RAT   1.0000000000
 IT   4  charge   DNS        0.0164972133
                  INT        0.0164972133     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035107383
                  INT       -0.0035107383     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000135742
                  INT       -0.0000135742     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332708704
                  INT       -0.0332708704     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002399375
                  INT       -0.0002399375     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004310
                  INT        0.0000004310     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523857894
                  INT       -0.0523857894     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009225167
                  INT       -0.0009225167     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000130703
                  INT        0.0000130703     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486379110
                  INT       -0.0486379110     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001831875
                  INT       -0.0001831875     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000746145
                  INT       -0.0000746145     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346307545
                  INT       -0.0346307545     RAT   1.0000000000
 IT   8  spin     DNS        0.0053910339
                  INT        0.0053910339     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004202348
                  INT       -0.0004202348     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000025498
 <SCF>:     TOTDOSEF    28.9703627693  TOTDOSEFX   28.9703627693

 <CHRDNS>:  TOTNOS       9.0000025498  DQ           0.0000025498
 <CHRDNS>:  TOTDOS      28.9703627693  TOTDOSX     28.9703627693


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000255 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.69988894


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.57 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3189    0.0343   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0626  -0.0000  -0.00100 -0.00002    -1.59 v+c   -1.58
 E_band         1.28636556 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.49 s      1.11
  p    2.5356   0.6582   -0.0166  -0.0007   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5684   2.6067   -0.7139  -0.0115   0.03554 -0.00033    -0.04 cor    1.10
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6215   3.8951   -0.7225  -0.0122   0.03543 -0.00036    -2.58 v+c   -1.49
 E_band         2.22563682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.91 s      4.56
  p    2.3455   0.7245   -0.0062  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1264   3.5932   -0.3086  -0.0470   0.01186  0.00067     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9720   4.9877   -0.3066  -0.0488   0.01186  0.00065    -4.59 v+c   -0.05
 E_band         2.87466869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.13 s      8.40
  p    2.2750   0.7668   -0.0017  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0947   4.5978    0.2369  -0.0840  -0.01507  0.00073     0.62 cor    8.37
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2433  -0.0867  -0.01504  0.00071    -6.51 v+c    1.85
 E_band         3.50523522 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0120  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0011  -0.0004   0.00006 -0.00000    0.01
 sum   3.8362   3.0146    0.0137  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.61 s      0.23
  p    1.9014   0.7294    0.0098  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2421  -0.0023  -0.01125  0.00007     0.02 cor    0.22
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8081   3.9391    0.2573  -0.0043  -0.01160  0.00007    -0.56 v+c   -0.34
 E_band         2.15841998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.54 s     -1.21
  p    1.8147   0.7871    0.0118  -0.0010  -0.00042  0.00001     0.02 ns     0.01
  d   16.3545   3.5850    0.4501   0.0137  -0.01560 -0.00045    -0.17 cor   -1.20
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7161   5.0295    0.4673   0.0124  -0.01596 -0.00045     0.39 v+c   -0.82
 E_band         2.80028392 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.07 s    -21.23
  p    1.8028   0.8184    0.0094   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7241   0.2125   0.06626 -0.00314    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6524   6.1095    0.7392   0.2162   0.06596 -0.00316     9.93 v+c  -11.21
 E_band         3.45155609 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9704   9.0000             0.0166           -0.00053
 E_band         4.88189207 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964304079742499     
 <SCF>:   QEL    21.895135292973325     
 <SCF>:   QEL    22.987731338486736     
 <SCF>:   QEL    24.065618834923434     
 <SCF>:   QEL    13.014618674744362     
 <SCF>:   QEL    21.939058424149479     
 <SCF>:   QEL    23.029486651351100     
 <SCF>:   QEL    24.109526489336552     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00830  -0.00581
       8   721  24  24.10953   0.10953  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328543

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750959
 *******************************************************************************

     rms-error for type  1:  V =  6.9879D-05     B =  4.5095D-06
     rms-error for type  2:  V =  5.3206D-05     B =  1.3749D-05
     rms-error for type  3:  V =  4.0769D-05     B =  3.3891D-05
     rms-error for type  4:  V =  7.3585D-05     B =  1.3613D-05
     rms-error for type  5:  V =  1.1605D-04     B =  9.4253D-06
     rms-error for type  6:  V =  3.2289D-05     B =  5.5204D-05
     rms-error for type  7:  V =  3.6935D-05     B =  2.1642D-04
     rms-error for type  8:  V =  4.3981D-05     B =  9.9737D-06
     iter.  51     average:  V =  1.1605D-04     B =  2.1642D-04

     execution time for last iteration        13.372 sec


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


 *******************************************************************************
  51 ERR 0.116E-03 0.216E-03 EF  0.69989 -0.00000 D  28.970 M   0.0166  -0.0005
     ETOT      -3090.30328543    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387236     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994063
          Al     1  13   2  p  3/2      -3.961741     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619808     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130273     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686139
          Ti     2  22   2  p  3/2     -31.263138     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635992     6    18    core     -

          V      3  23   1  s  1/2    -392.029404     2     2    core     -
          V      3  23   2  s  1/2     -42.984693     2     4    core     -
          V      3  23   2  p  1/2     -36.109059
          V      3  23   2  p  3/2     -35.588766     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203714     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049093     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737314
          Cr     4  24   2  p  3/2     -40.103721     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413019     2     2    core     -
          Al     5  13   2  s  1/2      -6.769993     2     4    core     -
          Al     5  13   2  p  1/2      -4.013294
          Al     5  13   2  p  3/2      -3.980939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648619     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161393     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717005
          Ti     6  22   2  p  3/2     -31.294016     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056167     2     2    core     -
          V      7  23   2  s  1/2     -43.012109     2     4    core     -
          V      7  23   2  p  1/2     -36.136388
          V      7  23   2  p  3/2     -35.616098     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220453     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064740     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753046
          Cr     8  24   2  p  3/2     -40.119446     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38724505      -345271.453    -0.997
   1   1s1/2  1/2  -1   2    -109.38722601       345271.468     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100103       -23336.912    -1.000
   1   2s1/2  1/2  -1   3      -6.75098002        23336.903     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175367        -3543.833    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174540        -1182.037    -0.333
   1   2p1/2 -1/2   1   5      -3.99405901        -6004.357     0.332
   1   2p3/2  1/2  -2   3      -3.96173713         1180.520     0.334
   1   2p1/2  1/2   1   3      -3.99406727         6005.872    -0.334
   1   2p3/2  3/2  -2   3      -3.96172887         3543.834     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (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    -355.61981193     -1761355.600    -0.992
   2   1s1/2  1/2  -1   2    -355.61980488      1761355.633     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13039355      -154129.368    -0.999
   2   2s1/2  1/2  -1   3     -38.13015242       154130.652     0.999
                                                      1.285    -0.000

   2   2p3/2 -3/2  -2  10     -31.26323425       -25846.387    -0.998
   2   2p3/2 -1/2  -2   3     -31.26316989        -8618.794    -0.332
   2   2p1/2 -1/2   1   5     -31.68610752       -45064.967     0.332
   2   2p3/2  1/2  -2   3     -31.26310554         8612.207     0.333
   2   2p1/2  1/2   1   3     -31.68617066        45071.334    -0.332
   2   2p3/2  3/2  -2   3     -31.26304122        25846.605     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823864       -21220.575    -1.000
   2   3s1/2  1/2  -1   3      -3.36753688        21220.359     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633835        -2966.196    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610535        -1000.963    -0.320
   2   3p1/2 -1/2   1   5      -1.68397035        -5174.516     0.320
   2   3p3/2  1/2  -2   3      -1.63587459          976.984     0.346
   2   3p1/2  1/2   1   3      -1.68420149         5198.547    -0.346
   2   3p3/2  3/2  -2   3      -1.63564603         2966.138     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.093
                                      (S)             1.102
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000526

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02940944     -2023733.263    -0.991
   3   1s1/2  1/2  -1   2    -392.02939884      2023733.431     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527314      -180154.895    -0.998
   3   2s1/2  1/2  -1   3     -42.98411324       180161.254     0.998
                                                      6.359    -0.000

   3   2p3/2 -3/2  -2   9     -35.58922364       -30275.594    -0.998
   3   2p3/2 -1/2  -2   3     -35.58891833       -10106.953    -0.331
   3   2p1/2 -1/2   1   5     -36.10891011       -52999.174     0.330
   3   2p3/2  1/2  -2   3     -35.58861337        10077.212     0.334
   3   2p1/2  1/2   1   3     -36.10920877        53027.826    -0.333
   3   2p3/2  3/2  -2   3     -35.58830875        30276.670     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316256       -25388.073    -1.000
   3   3s1/2  1/2  -1   3      -3.93014575        25386.105     1.000
                                                     -1.968     0.000

   3   3p3/2 -3/2  -2  14      -2.01559860        -3599.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458213        -1251.740    -0.289
   3   3p1/2 -1/2   1   5      -2.07508453        -6269.408     0.289
   3   3p3/2  1/2  -2   4      -2.01359880         1154.395     0.375
   3   3p1/2  1/2   1   4      -2.07607078         6367.204    -0.375
   3   3p3/2  3/2  -2   3      -2.01264557         3598.755     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.534
                                      (S)             4.559
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20372546     -2312159.167    -0.990
   4   1s1/2  1/2  -1   2    -430.20370277      2312159.597     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05035096      -209102.136    -0.998
   4   2s1/2  1/2  -1   3     -48.04783573       209116.090     0.998
                                                     13.954    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470825       -35185.341    -0.998
   4   2p3/2 -1/2  -2   3     -40.10404894       -11759.616    -0.330
   4   2p1/2 -1/2   1   5     -40.73699327       -61853.491     0.329
   4   2p3/2  1/2  -2   3     -40.10339096        11698.344     0.335
   4   2p1/2  1/2   1   3     -40.73763678        61912.371    -0.334
   4   2p3/2  3/2  -2   3     -40.10273432        35187.696     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163272       -29942.321    -1.000
   4   3s1/2  1/2  -1   3      -4.48571658        29936.339     1.000
                                                     -5.982     0.000

   4   3p3/2 -3/2  -2  14      -2.38458348        -4284.937    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256691        -1528.619    -0.264
   4   3p1/2 -1/2   1   5      -2.45754626        -7460.875     0.264
   4   3p3/2  1/2  -2   4      -2.38065379         1347.349     0.397
   4   3p1/2  1/2   1   4      -2.45946799         7643.490    -0.397
   4   3p3/2  3/2  -2   3      -2.37882968         4283.590     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.364
                                      (S)             8.402
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301580      -345275.441    -0.997
   5   1s1/2  1/2  -1   2    -109.41302151       345275.459     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999226       -23351.189    -1.000
   5   2s1/2  1/2  -1   2      -6.76999471        23351.211     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093748        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093816        -1182.355    -0.333
   5   2p1/2 -1/2   1   6      -4.01329426        -6010.915     0.333
   5   2p3/2  1/2  -2   3      -3.98093885         1182.481     0.333
   5   2p1/2  1/2   1   3      -4.01329357         6010.785    -0.333
   5   2p3/2  3/2  -2   2      -3.98093953         3547.255     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64862415     -1761353.696    -0.992
   6   1s1/2  1/2  -1   2    -355.64861303      1761353.745     0.992
                                                      0.049    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140860      -154128.682    -0.999
   6   2s1/2  1/2  -1   2     -38.16137828       154128.793     0.999
                                                      0.111    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402993       -25845.867    -0.998
   6   2p3/2 -1/2  -2   4     -31.29402040        -8615.781    -0.333
   6   2p1/2 -1/2   1   5     -31.71699988       -45066.565     0.332
   6   2p3/2  1/2  -2   3     -31.29401086         8614.803     0.333
   6   2p1/2  1/2   1   3     -31.71700933        45067.526    -0.332
   6   2p3/2  3/2  -2   2     -31.29400132        25845.885     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39225165       -21258.557    -1.000
   6   3s1/2  1/2  -1   3      -3.39215224        21258.628     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65836632        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -993.507    -0.331
   6   3p1/2 -1/2   1   5      -1.70656728        -5199.993     0.331
   6   3p3/2  1/2  -2   3      -1.65829538          989.832     0.335
   6   3p1/2  1/2   1   3      -1.70660256         5203.636    -0.335
   6   3p3/2  3/2  -2   3      -1.65825999         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.230
                                      (S)             0.232
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000205

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05617064     -2023733.679    -0.991
   7   1s1/2  1/2  -1   2    -392.05616395      2023733.667     0.991
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -43.01194009      -180159.102    -0.998
   7   2s1/2  1/2  -1   3     -43.01227758       180157.207     0.998
                                                     -1.895     0.000

   7   2p3/2 -3/2  -2   9     -35.61596690       -30276.146    -0.998
   7   2p3/2 -1/2  -2   3     -35.61605430       -10087.736    -0.333
   7   2p1/2 -1/2   1   5     -36.13643043       -53017.361     0.332
   7   2p3/2  1/2  -2   3     -35.61614172        10096.260     0.332
   7   2p1/2  1/2   1   3     -36.13634491        53009.162    -0.331
   7   2p3/2  3/2  -2   3     -35.61622918        30275.823     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95419020       -25415.371    -1.000
   7   3s1/2  1/2  -1   3      -3.95505424        25416.037     1.000
                                                      0.666    -0.000

   7   3p3/2 -3/2  -2  14      -2.03529419        -3605.889    -1.000
   7   3p3/2 -1/2  -2   4      -2.03557138        -1188.451    -0.345
   7   3p1/2 -1/2   1   5      -2.09742434        -6347.213     0.345
   7   3p3/2  1/2  -2   3      -2.03585108         1216.081     0.321
   7   3p1/2  1/2   1   3      -2.09714360         6319.417    -0.321
   7   3p3/2  3/2  -2   3      -2.03613336         3606.058     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.234
                                      (S)            -1.241
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000151

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22043784     -2312163.066    -0.990
   8   1s1/2  1/2  -1   2    -430.22046898      2312162.019     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06152677      -209128.451    -0.998
   8   2s1/2  1/2  -1   3     -48.06795270       209092.674     0.998
                                                    -35.777     0.000

   8   2p3/2 -3/2  -2   9     -40.11692933       -35189.913    -0.998
   8   2p3/2 -1/2  -2   4     -40.11859852       -11651.755    -0.340
   8   2p1/2 -1/2   1   5     -40.75387535       -61957.872     0.339
   8   2p3/2  1/2  -2   3     -40.12027631        11807.998     0.326
   8   2p1/2  1/2   1   3     -40.75223469        61807.764    -0.325
   8   2p3/2  3/2  -2   3     -40.12196285        35183.871     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517162       -29945.723    -1.000
   8   3s1/2  1/2  -1   3      -4.51023586        29961.312     1.000
                                                     15.590    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767132        -4286.327    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196957        -1259.002    -0.486
   8   3p1/2 -1/2   1   5      -2.47481152        -7740.664     0.486
   8   3p3/2  1/2  -2   4      -2.39677133         1725.541     0.149
   8   3p1/2  1/2   1   4      -2.46998731         7270.600    -0.149
   8   3p3/2  3/2  -2   3      -2.40230981         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.142
                                      (S)           -21.234
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330542466
                  INT       -0.0330542466     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001789373
                  INT       -0.0001789373     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048627
                  INT        0.0000048627     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190371813
                  INT       -0.0190371813     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009266167
                  INT       -0.0009266167     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000961945
                  INT       -0.0000961945     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485837
                  INT        0.0056485837     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036073361
                  INT       -0.0036073361     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643114
                  INT        0.0000643114     RAT   1.0000000000
 IT   4  charge   DNS        0.0164972584
                  INT        0.0164972584     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035136472
                  INT       -0.0035136472     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000135862
                  INT       -0.0000135862     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332708780
                  INT       -0.0332708780     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002401674
                  INT       -0.0002401674     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004307
                  INT        0.0000004307     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523858449
                  INT       -0.0523858449     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009241286
                  INT       -0.0009241286     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131085
                  INT        0.0000131085     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486377894
                  INT       -0.0486377894     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001818249
                  INT       -0.0001818249     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000749299
                  INT       -0.0000749299     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346306229
                  INT       -0.0346306229     RAT   1.0000000000
 IT   8  spin     DNS        0.0053893483
                  INT        0.0053893483     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004203762
                  INT       -0.0004203762     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000048613
 <SCF>:     TOTDOSEF    28.9703860559  TOTDOSEFX   28.9703860559

 <CHRDNS>:  TOTNOS       9.0000048613  DQ           0.0000048613
 <CHRDNS>:  TOTDOS      28.9703860559  TOTDOSX     28.9703860559


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000486 els.
 E_F CORRECTION     -0.00000017
 NEW FERMI ENERGY    0.69988877


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.57 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3189    0.0343   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0626  -0.0000  -0.00100 -0.00002    -1.59 v+c   -1.59
 E_band         1.28636521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.50 s      1.10
  p    2.5356   0.6582   -0.0167  -0.0007   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5684   2.6067   -0.7146  -0.0115   0.03556 -0.00033    -0.04 cor    1.09
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6215   3.8951   -0.7232  -0.0122   0.03545 -0.00036    -2.58 v+c   -1.49
 E_band         2.22563508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.91 s      4.56
  p    2.3455   0.7245   -0.0063  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1264   3.5932   -0.3092  -0.0471   0.01188  0.00067     0.35 cor    4.53
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9721   4.9877   -0.3073  -0.0489   0.01187  0.00065    -4.59 v+c   -0.06
 E_band         2.87466697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.13 s      8.40
  p    2.2750   0.7668   -0.0017  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0947   4.5978    0.2364  -0.0840  -0.01506  0.00072     0.62 cor    8.36
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2428  -0.0867  -0.01503  0.00071    -6.52 v+c    1.85
 E_band         3.50523741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0120  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0004   0.00006 -0.00000    0.01
 sum   3.8362   3.0146    0.0136  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.62 s      0.23
  p    1.9014   0.7294    0.0098  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2420  -0.0023  -0.01125  0.00007     0.02 cor    0.23
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8082   3.9391    0.2571  -0.0043  -0.01160  0.00007    -0.57 v+c   -0.34
 E_band         2.15841977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.56 s     -1.24
  p    1.8147   0.7871    0.0118  -0.0010  -0.00042  0.00001     0.02 ns     0.01
  d   16.3545   3.5850    0.4507   0.0139  -0.01560 -0.00045    -0.18 cor   -1.23
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7161   5.0295    0.4678   0.0126  -0.01596 -0.00045     0.40 v+c   -0.83
 E_band         2.80028216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.07 s    -21.23
  p    1.8028   0.8184    0.0093   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7245   0.2125   0.06624 -0.00314    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6525   6.1095    0.7395   0.2162   0.06594 -0.00316     9.92 v+c  -11.22
 E_band         3.45155487 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9704   9.0000             0.0167           -0.00053
 E_band         4.88189112 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964304013840387     
 <SCF>:   QEL    21.895133276229537     
 <SCF>:   QEL    22.987729147753907     
 <SCF>:   QEL    24.065623769120336     
 <SCF>:   QEL    13.014618815773250     
 <SCF>:   QEL    21.939059016898746     
 <SCF>:   QEL    23.029484314250595     
 <SCF>:   QEL    24.109525234190098     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00830   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00830  -0.00581
       8   721  24  24.10953   0.10953  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328543

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750959
 *******************************************************************************

     rms-error for type  1:  V =  7.8327D-05     B =  5.9049D-06
     rms-error for type  2:  V =  7.8914D-05     B =  7.1203D-06
     rms-error for type  3:  V =  4.8375D-05     B =  3.6115D-05
     rms-error for type  4:  V =  1.1285D-04     B =  1.5621D-05
     rms-error for type  5:  V =  1.1012D-04     B =  8.2222D-06
     rms-error for type  6:  V =  1.9127D-05     B =  4.7195D-05
     rms-error for type  7:  V =  2.1379D-05     B =  1.9395D-04
     rms-error for type  8:  V =  3.7181D-05     B =  1.3870D-05
     iter.  52     average:  V =  1.1285D-04     B =  1.9395D-04

     execution time for last iteration        13.414 sec


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


 *******************************************************************************
  52 ERR 0.113E-03 0.194E-03 EF  0.69989 -0.00000 D  28.970 M   0.0167  -0.0005
     ETOT      -3090.30328543    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387234     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619798     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130269     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686134
          Ti     2  22   2  p  3/2     -31.263133     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029395     2     2    core     -
          V      3  23   2  s  1/2     -42.984690     2     4    core     -
          V      3  23   2  p  1/2     -36.109055
          V      3  23   2  p  3/2     -35.588762     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203698     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049087     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737306
          Cr     4  24   2  p  3/2     -40.103714     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413018     2     2    core     -
          Al     5  13   2  s  1/2      -6.769994     2     4    core     -
          Al     5  13   2  p  1/2      -4.013294
          Al     5  13   2  p  3/2      -3.980939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648613     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161392     2     4    core     -
          Ti     6  22   2  p  1/2     -31.717003
          Ti     6  22   2  p  3/2     -31.294014     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056161     2     2    core     -
          V      7  23   2  s  1/2     -43.012107     2     4    core     -
          V      7  23   2  p  1/2     -36.136385
          V      7  23   2  p  3/2     -35.616096     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220438     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064734     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753040
          Cr     8  24   2  p  3/2     -40.119439     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38724395      -345271.450    -0.997
   1   1s1/2  1/2  -1   2    -109.38722489       345271.464     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100179       -23336.911    -1.000
   1   2s1/2  1/2  -1   3      -6.75098077        23336.903     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175441        -3543.832    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174613        -1182.038    -0.333
   1   2p1/2 -1/2   1   5      -3.99405973        -6004.356     0.332
   1   2p3/2  1/2  -2   3      -3.96173786         1180.520     0.334
   1   2p1/2  1/2   1   3      -3.99406800         6005.872    -0.334
   1   2p3/2  3/2  -2   3      -3.96172958         3543.834     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (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    -355.61980122     -1761355.591    -0.992
   2   1s1/2  1/2  -1   2    -355.61979416      1761355.624     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038928      -154129.355    -0.999
   2   2s1/2  1/2  -1   3     -38.13014829       154130.639     0.999
                                                      1.284    -0.000

   2   2p3/2 -3/2  -2  10     -31.26322927       -25846.384    -0.998
   2   2p3/2 -1/2  -2   3     -31.26316494        -8618.792    -0.332
   2   2p1/2 -1/2   1   5     -31.68610256       -45064.964     0.332
   2   2p3/2  1/2  -2   3     -31.26310063         8612.208     0.333
   2   2p1/2  1/2   1   3     -31.68616566        45071.327    -0.332
   2   2p3/2  3/2  -2   3     -31.26303634        25846.602     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823873       -21220.571    -1.000
   2   3s1/2  1/2  -1   3      -3.36753740        21220.355     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633848        -2966.195    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610562        -1000.955    -0.320
   2   3p1/2 -1/2   1   5      -1.68397076        -5174.523     0.320
   2   3p3/2  1/2  -2   3      -1.63587502          976.991     0.346
   2   3p1/2  1/2   1   3      -1.68420175         5198.539    -0.346
   2   3p3/2  3/2  -2   3      -1.63564659         2966.138     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.093
                                      (S)             1.101
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000526

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02939995     -2023733.254    -0.991
   3   1s1/2  1/2  -1   2    -392.02938935      2023733.423     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98526986      -180154.881    -0.998
   3   2s1/2  1/2  -1   3     -42.98410941       180161.243     0.998
                                                      6.362    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921962       -30275.591    -0.998
   3   2p3/2 -1/2  -2   3     -35.58891416       -10106.959    -0.331
   3   2p1/2 -1/2   1   5     -36.10890576       -52999.163     0.330
   3   2p3/2  1/2  -2   3     -35.58860906        10077.204     0.334
   3   2p1/2  1/2   1   3     -36.10920455        53027.828    -0.333
   3   2p3/2  3/2  -2   3     -35.58830431        30276.668     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316378       -25388.071    -1.000
   3   3s1/2  1/2  -1   3      -3.93014556        25386.102     1.000
                                                     -1.969     0.000

   3   3p3/2 -3/2  -2  14      -2.01559979        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458283        -1251.766    -0.289
   3   3p1/2 -1/2   1   5      -2.07508482        -6269.381     0.289
   3   3p3/2  1/2  -2   4      -2.01359904         1154.375     0.375
   3   3p1/2  1/2   1   4      -2.07607153         6367.223    -0.375
   3   3p3/2  3/2  -2   3      -2.01264538         3598.755     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.537
                                      (S)             4.562
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000901

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20370939     -2312159.153    -0.990
   4   1s1/2  1/2  -1   2    -430.20368671      2312159.582     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034510      -209102.113    -0.998
   4   2s1/2  1/2  -1   3     -48.04782966       209116.068     0.998
                                                     13.955    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470116       -35185.336    -0.998
   4   2p3/2 -1/2  -2   3     -40.10404179       -11759.616    -0.330
   4   2p1/2 -1/2   1   5     -40.73698597       -61853.480     0.329
   4   2p3/2  1/2  -2   3     -40.10338377        11698.340     0.335
   4   2p1/2  1/2   1   3     -40.73762953        61912.365    -0.334
   4   2p3/2  3/2  -2   3     -40.10272707        35187.691     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163346       -29942.319    -1.000
   4   3s1/2  1/2  -1   3      -4.48571687        29936.336     1.000
                                                     -5.983     0.000

   4   3p3/2 -3/2  -2  14      -2.38458416        -4284.937    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256743        -1528.627    -0.264
   4   3p1/2 -1/2   1   5      -2.45754665        -7460.866     0.264
   4   3p3/2  1/2  -2   4      -2.38065416         1347.343     0.397
   4   3p1/2  1/2   1   4      -2.45946853         7643.495    -0.397
   4   3p3/2  3/2  -2   3      -2.37882993         4283.590     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.364
                                      (S)             8.402
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301541      -345275.439    -0.997
   5   1s1/2  1/2  -1   2    -109.41302111       345275.456     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999241       -23351.190    -1.000
   5   2s1/2  1/2  -1   2      -6.76999485        23351.211     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093770        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093838        -1182.355    -0.333
   5   2p1/2 -1/2   1   6      -4.01329448        -6010.915     0.333
   5   2p3/2  1/2  -2   3      -3.98093906         1182.480     0.333
   5   2p1/2  1/2   1   3      -4.01329378         6010.785    -0.333
   5   2p3/2  3/2  -2   2      -3.98093974         3547.255     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64861828     -1761353.689    -0.992
   6   1s1/2  1/2  -1   2    -355.64860716      1761353.738     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140763      -154128.672    -0.999
   6   2s1/2  1/2  -1   2     -38.16137686       154128.786     0.999
                                                      0.114    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402843       -25845.865    -0.998
   6   2p3/2 -1/2  -2   4     -31.29401877        -8615.787    -0.333
   6   2p1/2 -1/2   1   5     -31.71699810       -45066.555     0.332
   6   2p3/2  1/2  -2   3     -31.29400911         8614.796     0.333
   6   2p1/2  1/2   1   3     -31.71700767        45067.528    -0.332
   6   2p3/2  3/2  -2   2     -31.29399946        25845.883     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39225301       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39215222        21258.629     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65836761        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833166         -993.531    -0.331
   6   3p1/2 -1/2   1   5      -1.70656767        -5199.970     0.331
   6   3p3/2  1/2  -2   3      -1.65829576          989.809     0.335
   6   3p1/2  1/2   1   3      -1.70660340         5203.660    -0.335
   6   3p3/2  3/2  -2   3      -1.65825992         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.232
                                      (S)             0.234
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000207

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05616411     -2023733.672    -0.991
   7   1s1/2  1/2  -1   2    -392.05615740      2023733.659     0.991
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -43.01193628      -180159.104    -0.998
   7   2s1/2  1/2  -1   3     -43.01227802       180157.186     0.998
                                                     -1.919     0.000

   7   2p3/2 -3/2  -2   9     -35.61596302       -30276.145    -0.998
   7   2p3/2 -1/2  -2   3     -35.61605152       -10087.681    -0.333
   7   2p1/2 -1/2   1   5     -36.13642872       -53017.409     0.332
   7   2p3/2  1/2  -2   3     -35.61614006        10096.314     0.332
   7   2p1/2  1/2   1   3     -36.13634211        53009.106    -0.331
   7   2p3/2  3/2  -2   3     -35.61622863        30275.819     0.998
                                                      0.004     0.000

   7   3s1/2 -1/2  -1  10      -3.95418529       -25415.368    -1.000
   7   3s1/2  1/2  -1   3      -3.95506032        25416.042     1.000
                                                      0.674    -0.000

   7   3p3/2 -3/2  -2  14      -2.03528935        -3605.889    -1.000
   7   3p3/2 -1/2  -2   4      -2.03557004        -1188.281    -0.345
   7   3p1/2 -1/2   1   5      -2.09742672        -6347.384     0.345
   7   3p3/2  1/2  -2   3      -2.03585332         1216.265     0.321
   7   3p1/2  1/2   1   3      -2.09714239         6319.232    -0.321
   7   3p3/2  3/2  -2   3      -2.03613925         3606.059     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.250
                                      (S)            -1.257
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000154

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22042255     -2312163.052    -0.990
   8   1s1/2  1/2  -1   2    -430.22045370      2312162.005     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06152151      -209128.429    -0.998
   8   2s1/2  1/2  -1   3     -48.06794740       209092.653     0.998
                                                    -35.776     0.000

   8   2p3/2 -3/2  -2   9     -40.11692288       -35189.908    -0.998
   8   2p3/2 -1/2  -2   4     -40.11859206       -11651.754    -0.340
   8   2p1/2 -1/2   1   5     -40.75386879       -61957.864     0.339
   8   2p3/2  1/2  -2   3     -40.12026985        11807.996     0.326
   8   2p1/2  1/2   1   3     -40.75222814        61807.756    -0.325
   8   2p3/2  3/2  -2   3     -40.12195639        35183.866     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517215       -29945.722    -1.000
   8   3s1/2  1/2  -1   3      -4.51023630        29961.311     1.000
                                                     15.589    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767175        -4286.327    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196998        -1259.003    -0.486
   8   3p1/2 -1/2   1   5      -2.47481190        -7740.663     0.486
   8   3p3/2  1/2  -2   4      -2.39677172         1725.539     0.149
   8   3p1/2  1/2   1   4      -2.46998771         7270.602    -0.149
   8   3p3/2  3/2  -2   3      -2.40231017         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.142
                                      (S)           -21.234
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330542910
                  INT       -0.0330542910     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001791185
                  INT       -0.0001791185     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000048671
                  INT        0.0000048671     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190369120
                  INT       -0.0190369120     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009259997
                  INT       -0.0009259997     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000962869
                  INT       -0.0000962869     RAT   1.0000000000
 IT   3  charge   DNS        0.0056486847
                  INT        0.0056486847     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036085116
                  INT       -0.0036085116     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643103
                  INT        0.0000643103     RAT   1.0000000000
 IT   4  charge   DNS        0.0164971048
                  INT        0.0164971048     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035152708
                  INT       -0.0035152708     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000135920
                  INT       -0.0000135920     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332708991
                  INT       -0.0332708991     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002402897
                  INT       -0.0002402897     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004308
                  INT        0.0000004308     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523859857
                  INT       -0.0523859857     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009249076
                  INT       -0.0009249076     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000131324
                  INT        0.0000131324     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486378865
                  INT       -0.0486378865     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001809330
                  INT       -0.0001809330     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000750926
                  INT       -0.0000750926     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346307437
                  INT       -0.0346307437     RAT   1.0000000000
 IT   8  spin     DNS        0.0053887960
                  INT        0.0053887960     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004204483
                  INT       -0.0004204483     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000125606
 <SCF>:     TOTDOSEF    28.9703545312  TOTDOSEFX   28.9703545312

 <CHRDNS>:  TOTNOS       9.0000125606  DQ           0.0000125606
 <CHRDNS>:  TOTDOS      28.9703545312  TOTDOSX     28.9703545312


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001256 els.
 E_F CORRECTION     -0.00000043
 NEW FERMI ENERGY    0.69988834


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.58 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4090   0.3189    0.0343   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3666   2.9643    0.0626  -0.0000  -0.00100 -0.00002    -1.60 v+c   -1.59
 E_band         1.28636424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.50 s      1.10
  p    2.5356   0.6582   -0.0167  -0.0007   0.00006 -0.00004    -0.04 ns    -0.01
  d   17.5684   2.6067   -0.7150  -0.0115   0.03556 -0.00033    -0.04 cor    1.09
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6215   3.8951   -0.7236  -0.0122   0.03546 -0.00036    -2.59 v+c   -1.49
 E_band         2.22563394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.91 s      4.56
  p    2.3455   0.7245   -0.0063  -0.0015   0.00017 -0.00003    -0.02 ns    -0.02
  d   17.1263   3.5932   -0.3095  -0.0471   0.01188  0.00067     0.35 cor    4.54
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9720   4.9877   -0.3076  -0.0489   0.01188  0.00065    -4.60 v+c   -0.06
 E_band         2.87466580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.13 s      8.40
  p    2.2750   0.7668   -0.0018  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2363  -0.0841  -0.01506  0.00072     0.62 cor    8.36
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2426  -0.0867  -0.01503  0.00071    -6.52 v+c    1.84
 E_band         3.50523533 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0120  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0004   0.00006 -0.00000    0.01
 sum   3.8362   3.0146    0.0136  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0060  -0.0002  -0.00000  0.00000    -0.62 s      0.23
  p    1.9014   0.7294    0.0098  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2420  -0.0023  -0.01126  0.00007     0.02 cor    0.23
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8081   3.9391    0.2571  -0.0043  -0.01161  0.00007    -0.57 v+c   -0.34
 E_band         2.15841866 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0000  -0.00000 -0.00000     0.57 s     -1.26
  p    1.8147   0.7871    0.0117  -0.0010  -0.00042  0.00001     0.02 ns     0.01
  d   16.3545   3.5850    0.4511   0.0141  -0.01560 -0.00046    -0.18 cor   -1.25
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7161   5.0295    0.4682   0.0127  -0.01596 -0.00045     0.41 v+c   -0.84
 E_band         2.80028055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.07 s    -21.23
  p    1.8028   0.8184    0.0093   0.0020  -0.00036 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7247   0.2125   0.06623 -0.00314    -2.10 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7397   0.2162   0.06593 -0.00316     9.92 v+c  -11.22
 E_band         3.45155215 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9704   9.0000             0.0167           -0.00053
 E_band         4.88188817 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964304605659878     
 <SCF>:   QEL    21.895133721151410     
 <SCF>:   QEL    22.987729869143944     
 <SCF>:   QEL    24.065622961899862     
 <SCF>:   QEL    13.014619125649967     
 <SCF>:   QEL    21.939059548117790     
 <SCF>:   QEL    23.029484187454702     
 <SCF>:   QEL    24.109523333304612     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96430  -0.03570  -0.00000    1  -0.00830   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328545

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750959
 *******************************************************************************

     rms-error for type  1:  V =  6.5936D-05     B =  5.9918D-06
     rms-error for type  2:  V =  7.0672D-05     B =  6.3279D-06
     rms-error for type  3:  V =  4.0244D-05     B =  3.5600D-05
     rms-error for type  4:  V =  9.3317D-05     B =  1.4482D-05
     rms-error for type  5:  V =  9.2650D-05     B =  7.6966D-06
     rms-error for type  6:  V =  1.2233D-05     B =  4.3391D-05
     rms-error for type  7:  V =  1.9498D-05     B =  1.8275D-04
     rms-error for type  8:  V =  2.1814D-05     B =  1.2800D-05
     iter.  53     average:  V =  9.3317D-05     B =  1.8275D-04

     execution time for last iteration        13.384 sec


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


 *******************************************************************************
  53 ERR 0.933E-04 0.183E-03 EF  0.69989 -0.00000 D  28.970 M   0.0167  -0.0005
     ETOT      -3090.30328545    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387229     2     2    core     -
          Al     1  13   2  s  1/2      -6.750993     2     4    core     -
          Al     1  13   2  p  1/2      -3.994066
          Al     1  13   2  p  3/2      -3.961744     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619748     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130248     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686110
          Ti     2  22   2  p  3/2     -31.263109     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029351     2     2    core     -
          V      3  23   2  s  1/2     -42.984673     2     4    core     -
          V      3  23   2  p  1/2     -36.109034
          V      3  23   2  p  3/2     -35.588742     6    10    core     -
          V      3  23   3  s  1/2      -3.931656     2    12    core     -
          V      3  23   3  p  1/2      -2.075548
          V      3  23   3  p  3/2      -2.014124     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203627     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049061     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737274
          Cr     4  24   2  p  3/2     -40.103682     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488676     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458412
          Cr     4  24   3  p  3/2      -2.381708     6    18    core     -

          Al     5  13   1  s  1/2    -109.413018     2     2    core     -
          Al     5  13   2  s  1/2      -6.769994     2     4    core     -
          Al     5  13   2  p  1/2      -4.013295
          Al     5  13   2  p  3/2      -3.980939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648588     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161387     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716995
          Ti     6  22   2  p  3/2     -31.294006     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.056134     2     2    core     -
          V      7  23   2  s  1/2     -43.012100     2     4    core     -
          V      7  23   2  p  1/2     -36.136376
          V      7  23   2  p  3/2     -35.616087     6    10    core     -
          V      7  23   3  s  1/2      -3.954625     2    12    core     -
          V      7  23   3  p  1/2      -2.097284
          V      7  23   3  p  3/2      -2.035716     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220373     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064711     2     4    core     -
          Cr     8  24   2  p  1/2     -40.753011
          Cr     8  24   2  p  3/2     -40.119412     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502706     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471781
          Cr     8  24   3  p  3/2      -2.394992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723889      -345271.439    -0.997
   1   1s1/2  1/2  -1   2    -109.38721955       345271.454     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100406       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098270        23336.900     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175653        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174811        -1182.050    -0.332
   1   2p1/2 -1/2   1   5      -3.99406156        -6004.342     0.332
   1   2p3/2  1/2  -2   3      -3.96173970         1180.507     0.334
   1   2p1/2  1/2   1   3      -3.99406997         6005.883    -0.334
   1   2p3/2  3/2  -2   3      -3.96173130         3543.833     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    -355.61975146     -1761355.552    -0.992
   2   1s1/2  1/2  -1   2    -355.61974435      1761355.585     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036807      -154129.302    -0.999
   2   2s1/2  1/2  -1   3     -38.13012873       154130.576     0.999
                                                      1.274    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320495       -25846.372    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314105        -8618.765    -0.332
   2   2p1/2 -1/2   1   5     -31.68607885       -45064.962     0.332
   2   2p3/2  1/2  -2   3     -31.26307717         8612.226     0.333
   2   2p1/2  1/2   1   3     -31.68614153        45071.283    -0.332
   2   2p3/2  3/2  -2   3     -31.26301331        25846.588     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823666       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36754047        21220.335     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633670        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610560        -1000.861    -0.320
   2   3p1/2 -1/2   1   5      -1.68397231        -5174.609     0.320
   2   3p3/2  1/2  -2   3      -1.63587670          977.075     0.346
   2   3p1/2  1/2   1   3      -1.68420159         5198.447    -0.346
   2   3p3/2  3/2  -2   3      -1.63564996         2966.134     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.083
                                      (S)             1.091
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000520

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02935636     -2023733.217    -0.991
   3   1s1/2  1/2  -1   2    -392.02934570      2023733.386     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525428      -180154.818    -0.998
   3   2s1/2  1/2  -1   3     -42.98409090       180161.195     0.998
                                                      6.378    -0.000

   3   2p3/2 -3/2  -2   9     -35.58920068       -30275.578    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889445       -10106.993    -0.331
   3   2p1/2 -1/2   1   5     -36.10888504       -52999.104     0.330
   3   2p3/2  1/2  -2   3     -35.58858857        10077.162     0.334
   3   2p1/2  1/2   1   3     -36.10918459        53027.842    -0.333
   3   2p3/2  3/2  -2   3     -35.58828305        30276.657     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93316886       -25388.059    -1.000
   3   3s1/2  1/2  -1   3      -3.93014308        25386.085     1.000
                                                     -1.974     0.000

   3   3p3/2 -3/2  -2  14      -2.01560483        -3599.215    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458524        -1251.904    -0.289
   3   3p1/2 -1/2   1   5      -2.07508504        -6269.236     0.289
   3   3p3/2  1/2  -2   4      -2.01359899         1154.269     0.375
   3   3p1/2  1/2   1   4      -2.07607422         6367.324    -0.375
   3   3p3/2  3/2  -2   3      -2.01264302         3598.752     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.548
                                      (S)             4.573
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000904

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20363880     -2312159.091    -0.990
   4   1s1/2  1/2  -1   2    -430.20361609      2312159.520     0.990
                                                      0.429    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031788      -209102.021    -0.998
   4   2s1/2  1/2  -1   3     -48.04780349       209115.970     0.998
                                                     13.949    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466886       -35185.315    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400977       -11759.597    -0.330
   4   2p1/2 -1/2   1   5     -40.73695379       -61853.455     0.329
   4   2p3/2  1/2  -2   3     -40.10335202        11698.345     0.335
   4   2p1/2  1/2   1   3     -40.73759709        61912.316    -0.334
   4   2p3/2  3/2  -2   3     -40.10269560        35187.669     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163363       -29942.299    -1.000
   4   3s1/2  1/2  -1   3      -4.48571927        29936.322     1.000
                                                     -5.978     0.000

   4   3p3/2 -3/2  -2  14      -2.38458424        -4284.933    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256828        -1528.585    -0.264
   4   3p1/2 -1/2   1   5      -2.45754800        -7460.901     0.264
   4   3p3/2  1/2  -2   4      -2.38065571         1347.368     0.397
   4   3p1/2  1/2   1   4      -2.45946918         7643.462    -0.397
   4   3p3/2  3/2  -2   3      -2.37883211         4283.587     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.362
                                      (S)             8.400
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000699

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301478      -345275.432    -0.997
   5   1s1/2  1/2  -1   2    -109.41302031       345275.450     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999291       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76999514        23351.214     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093848        -3547.251    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093907        -1182.364    -0.333
   5   2p1/2 -1/2   1   6      -4.01329508        -6010.908     0.333
   5   2p3/2  1/2  -2   3      -3.98093966         1182.472     0.333
   5   2p1/2  1/2   1   3      -4.01329448         6010.794    -0.333
   5   2p3/2  3/2  -2   2      -3.98094025         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64859338     -1761353.661    -0.992
   6   1s1/2  1/2  -1   2    -355.64858228      1761353.710     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140419      -154128.626    -0.999
   6   2s1/2  1/2  -1   2     -38.16136924       154128.763     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29402249       -25845.855    -0.998
   6   2p3/2 -1/2  -2   4     -31.29401174        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698983       -45066.487     0.332
   6   2p3/2  1/2  -2   3     -31.29400098         8614.737     0.333
   6   2p1/2  1/2   1   3     -31.71700048        45067.568    -0.332
   6   2p3/2  3/2  -2   2     -31.29399023        25845.877     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226144       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214816        21258.630     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837579        -2974.977    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833569         -993.747    -0.331
   6   3p1/2 -1/2   1   5      -1.70656759        -5199.754     0.331
   6   3p3/2  1/2  -2   3      -1.65829566          989.596     0.335
   6   3p1/2  1/2   1   3      -1.70660747         5203.874    -0.335
   6   3p3/2  3/2  -2   3      -1.65825569         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.253
                                      (S)             0.255
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000216

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05613727     -2023733.643    -0.991
   7   1s1/2  1/2  -1   2    -392.05613036      2023733.627     0.991
                                                     -0.016     0.000

   7   2s1/2 -1/2  -1   7     -43.01191260      -180159.160    -0.998
   7   2s1/2  1/2  -1   3     -43.01228798       180157.053     0.998
                                                     -2.107     0.000

   7   2p3/2 -3/2  -2   9     -35.61594078       -30276.153    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603806       -10087.250    -0.333
   7   2p1/2 -1/2   1   5     -36.13642378       -53017.805     0.332
   7   2p3/2  1/2  -2   3     -35.61613538        10096.740     0.332
   7   2p1/2  1/2   1   3     -36.13632858        53008.678    -0.331
   7   2p3/2  3/2  -2   3     -35.61623273        30275.794     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95414368       -25415.338    -1.000
   7   3s1/2  1/2  -1   3      -3.95510574        25416.077     1.000
                                                      0.738    -0.000

   7   3p3/2 -3/2  -2  14      -2.03524851        -3605.882    -1.000
   7   3p3/2 -1/2  -2   4      -2.03555698        -1186.942    -0.347
   7   3p1/2 -1/2   1   5      -2.09744312        -6348.732     0.346
   7   3p3/2  1/2  -2   3      -2.03586856         1217.723     0.320
   7   3p1/2  1/2   1   3      -2.09713039         6317.768    -0.319
   7   3p3/2  3/2  -2   3      -2.03618336         3606.067     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.378
                                      (S)            -1.385
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000174

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22035701     -2312162.990    -0.990
   8   1s1/2  1/2  -1   2    -430.22038815      2312161.943     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06149818      -209128.341    -0.998
   8   2s1/2  1/2  -1   3     -48.06792476       209092.561     0.998
                                                    -35.780     0.000

   8   2p3/2 -3/2  -2   9     -40.11689465       -35189.888    -0.998
   8   2p3/2 -1/2  -2   4     -40.11856401       -11651.739    -0.340
   8   2p1/2 -1/2   1   5     -40.75384051       -61957.836     0.339
   8   2p3/2  1/2  -2   3     -40.12024198        11807.997     0.326
   8   2p1/2  1/2   1   3     -40.75219968        61807.712    -0.325
   8   2p3/2  3/2  -2   3     -40.12192870        35183.845     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517285       -29945.711    -1.000
   8   3s1/2  1/2  -1   3      -4.51023833        29961.303     1.000
                                                     15.592    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767226        -4286.325    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197080        -1258.993    -0.486
   8   3p1/2 -1/2   1   5      -2.47481328        -7740.670     0.486
   8   3p3/2  1/2  -2   4      -2.39677293         1725.569     0.149
   8   3p1/2  1/2   1   4      -2.46998870         7270.568    -0.149
   8   3p3/2  3/2  -2   3      -2.40231189         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.143
                                      (S)           -21.235
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330544205
                  INT       -0.0330544205     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001805967
                  INT       -0.0001805967     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049026
                  INT        0.0000049026     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190362563
                  INT       -0.0190362563     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009203720
                  INT       -0.0009203720     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000970945
                  INT       -0.0000970945     RAT   1.0000000000
 IT   3  charge   DNS        0.0056490489
                  INT        0.0056490489     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036168264
                  INT       -0.0036168264     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000642334
                  INT        0.0000642334     RAT   1.0000000000
 IT   4  charge   DNS        0.0164965090
                  INT        0.0164965090     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035276954
                  INT       -0.0035276954     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136368
                  INT       -0.0000136368     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332709937
                  INT       -0.0332709937     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002412442
                  INT       -0.0002412442     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004306
                  INT        0.0000004306     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523865613
                  INT       -0.0523865613     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009312794
                  INT       -0.0009312794     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000133069
                  INT        0.0000133069     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486377556
                  INT       -0.0486377556     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001745760
                  INT       -0.0001745760     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000763802
                  INT       -0.0000763802     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346305289
                  INT       -0.0346305289     RAT   1.0000000000
 IT   8  spin     DNS        0.0053832394
                  INT        0.0053832394     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004210171
                  INT       -0.0004210171     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000454479
 <SCF>:     TOTDOSEF    28.9702744574  TOTDOSEFX   28.9702744574

 <CHRDNS>:  TOTNOS       9.0000454479  DQ           0.0000454479
 <CHRDNS>:  TOTDOS      28.9702744574  TOTDOSX     28.9702744574


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004545 els.
 E_F CORRECTION     -0.00000157
 NEW FERMI ENERGY    0.69988677


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.59 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3188    0.0344   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0627  -0.0000  -0.00100 -0.00002    -1.61 v+c   -1.60
 E_band         1.28636080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.50 s      1.09
  p    2.5355   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.04 ns    -0.01
  d   17.5682   2.6067   -0.7179  -0.0115   0.03564 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0070   0.0006  -0.00016  0.00002   -0.01
 sum  20.6212   3.8951   -0.7269  -0.0121   0.03553 -0.00036    -2.59 v+c   -1.51
 E_band         2.22563064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.94 s      4.57
  p    2.3455   0.7245   -0.0066  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1260   3.5932   -0.3118  -0.0472   0.01193  0.00067     0.35 cor    4.55
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9716   4.9877   -0.3102  -0.0490   0.01192  0.00066    -4.62 v+c   -0.07
 E_band         2.87466144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.15 s      8.40
  p    2.2750   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0943   4.5978    0.2347  -0.0841  -0.01505  0.00072     0.62 cor    8.36
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8563   6.0656    0.2408  -0.0868  -0.01502  0.00071    -6.54 v+c    1.83
 E_band         3.50522632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8658   0.3740   -0.0121  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8362   3.0146    0.0134  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.64 s      0.26
  p    1.9014   0.7294    0.0097  -0.0013  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3490   2.5898    0.2418  -0.0024  -0.01128  0.00007     0.02 cor    0.25
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8081   3.9391    0.2568  -0.0044  -0.01164  0.00008    -0.59 v+c   -0.34
 E_band         2.15841406 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.64 s     -1.38
  p    1.8146   0.7871    0.0116  -0.0010  -0.00042  0.00001     0.01 ns     0.01
  d   16.3547   3.5850    0.4538   0.0149  -0.01561 -0.00048    -0.18 cor   -1.38
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7163   5.0295    0.4708   0.0136  -0.01597 -0.00047     0.47 v+c   -0.90
 E_band         2.80027600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8028   0.8184    0.0092   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3103   4.6082    0.7264   0.2125   0.06615 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6529   6.1095    0.7412   0.2162   0.06584 -0.00316     9.91 v+c  -11.23
 E_band         3.45154632 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9703   9.0000             0.0169           -0.00053
 E_band         4.88187819 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964305820948681     
 <SCF>:   QEL    21.895137453376922     
 <SCF>:   QEL    22.987732339305587     
 <SCF>:   QEL    24.065616927192480     
 <SCF>:   QEL    13.014619521202015     
 <SCF>:   QEL    21.939060140648543     
 <SCF>:   QEL    23.029484508155633     
 <SCF>:   QEL    24.109523083397519     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.9745D-05     B =  1.0481D-05
     rms-error for type  2:  V =  2.0932D-05     B =  1.0464D-05
     rms-error for type  3:  V =  2.5114D-05     B =  3.7772D-05
     rms-error for type  4:  V =  1.9610D-05     B =  1.9740D-05
     rms-error for type  5:  V =  5.5187D-05     B =  5.6778D-06
     rms-error for type  6:  V =  1.6251D-05     B =  1.2615D-05
     rms-error for type  7:  V =  1.1717D-05     B =  9.2617D-05
     rms-error for type  8:  V =  1.6176D-05     B =  1.5954D-05
     iter.  54     average:  V =  5.5187D-05     B =  9.2617D-05

     execution time for last iteration        13.384 sec


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


 *******************************************************************************
  54 ERR 0.552E-04 0.926E-04 EF  0.69989 -0.00000 D  28.970 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387227     2     2    core     -
          Al     1  13   2  s  1/2      -6.750994     2     4    core     -
          Al     1  13   2  p  1/2      -3.994066
          Al     1  13   2  p  3/2      -3.961745     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029333     2     2    core     -
          V      3  23   2  s  1/2     -42.984665     2     4    core     -
          V      3  23   2  p  1/2     -36.109026
          V      3  23   2  p  3/2     -35.588733     6    10    core     -
          V      3  23   3  s  1/2      -3.931656     2    12    core     -
          V      3  23   3  p  1/2      -2.075548
          V      3  23   3  p  3/2      -2.014124     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203598     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049049     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737260
          Cr     4  24   2  p  3/2     -40.103669     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488677     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458413
          Cr     4  24   3  p  3/2      -2.381708     6    18    core     -

          Al     5  13   1  s  1/2    -109.413017     2     2    core     -
          Al     5  13   2  s  1/2      -6.769994     2     4    core     -
          Al     5  13   2  p  1/2      -4.013295
          Al     5  13   2  p  3/2      -3.980940     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648577     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161384     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716992
          Ti     6  22   2  p  3/2     -31.294003     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.056122     2     2    core     -
          V      7  23   2  s  1/2     -43.012097     2     4    core     -
          V      7  23   2  p  1/2     -36.136372
          V      7  23   2  p  3/2     -35.616082     6    10    core     -
          V      7  23   3  s  1/2      -3.954625     2    12    core     -
          V      7  23   3  p  1/2      -2.097284
          V      7  23   3  p  3/2      -2.035716     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220345     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064701     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752999
          Cr     8  24   2  p  3/2     -40.119399     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502706     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471781
          Cr     8  24   3  p  3/2      -2.394992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723666      -345271.434    -0.997
   1   1s1/2  1/2  -1   2    -109.38721717       345271.449     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100489       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098335        23336.899     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175730        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174881        -1182.056    -0.332
   1   2p1/2 -1/2   1   5      -3.99406219        -6004.335     0.332
   1   2p3/2  1/2  -2   3      -3.96174033         1180.500     0.334
   1   2p1/2  1/2   1   3      -3.99407067         6005.889    -0.334
   1   2p3/2  3/2  -2   3      -3.96173186         3543.833     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    -355.61973084     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972371      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035914      -154129.280    -0.999
   2   2s1/2  1/2  -1   3     -38.13012060       154130.550     0.999
                                                      1.270    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319476       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313106        -8618.753    -0.332
   2   2p1/2 -1/2   1   5     -31.68606897       -45064.963     0.332
   2   2p3/2  1/2  -2   3     -31.26306739         8612.235     0.333
   2   2p1/2  1/2   1   3     -31.68613145        45071.264    -0.332
   2   2p3/2  3/2  -2   3     -31.26300374        25846.582     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823553       -21220.542    -1.000
   2   3s1/2  1/2  -1   3      -3.36754185        21220.326     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633570        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610545        -1000.815    -0.320
   2   3p1/2 -1/2   1   5      -1.68397294        -5174.651     0.320
   2   3p3/2  1/2  -2   3      -1.63587739          977.116     0.346
   2   3p1/2  1/2   1   3      -1.68420138         5198.402    -0.346
   2   3p3/2  3/2  -2   3      -1.63565147         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.078
                                      (S)             1.086
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000518

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933791     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932721      2023733.370     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524757      -180154.790    -0.998
   3   2s1/2  1/2  -1   3     -42.98408267       180161.176     0.998
                                                      6.386    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919255       -30275.572    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888592       -10107.011    -0.331
   3   2p1/2 -1/2   1   5     -36.10887601       -52999.077     0.330
   3   2p3/2  1/2  -2   3     -35.58857964        10077.141     0.334
   3   2p1/2  1/2   1   3     -36.10917596        53027.852    -0.333
   3   2p3/2  3/2  -2   3     -35.58827371        30276.652     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317113       -25388.054    -1.000
   3   3s1/2  1/2  -1   3      -3.93014141        25386.077     1.000
                                                     -1.976     0.000

   3   3p3/2 -3/2  -2  14      -2.01560710        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458614        -1251.976    -0.289
   3   3p1/2 -1/2   1   5      -2.07508480        -6269.161     0.289
   3   3p3/2  1/2  -2   4      -2.01359861         1154.214     0.375
   3   3p1/2  1/2   1   4      -2.07607526         6367.377    -0.375
   3   3p3/2  3/2  -2   3      -2.01264143         3598.750     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.554
                                      (S)             4.579
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000905

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360908     -2312159.065    -0.990
   4   1s1/2  1/2  -1   2    -430.20358635      2312159.494     0.990
                                                      0.429    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030618      -209101.983    -0.998
   4   2s1/2  1/2  -1   3     -48.04779215       209115.929     0.998
                                                     13.947    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465505       -35185.306    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399605       -11759.589    -0.330
   4   2p1/2 -1/2   1   5     -40.73693998       -61853.443     0.329
   4   2p3/2  1/2  -2   3     -40.10333839        11698.347     0.335
   4   2p1/2  1/2   1   3     -40.73758319        61912.296    -0.334
   4   2p3/2  3/2  -2   3     -40.10268206        35187.660     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163361       -29942.290    -1.000
   4   3s1/2  1/2  -1   3      -4.48572000        29936.315     1.000
                                                     -5.975     0.000

   4   3p3/2 -3/2  -2  14      -2.38458421        -4284.932    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256850        -1528.572    -0.264
   4   3p1/2 -1/2   1   5      -2.45754838        -7460.912     0.264
   4   3p3/2  1/2  -2   4      -2.38065616         1347.376     0.397
   4   3p1/2  1/2   1   4      -2.45946932         7643.451    -0.397
   4   3p3/2  3/2  -2   3      -2.37883276         4283.586     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.362
                                      (S)             8.400
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000699

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301434      -345275.429    -0.997
   5   1s1/2  1/2  -1   2    -109.41301979       345275.447     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999300       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76999512        23351.215     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093869        -3547.251    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093923        -1182.368    -0.333
   5   2p1/2 -1/2   1   6      -4.01329520        -6010.904     0.333
   5   2p3/2  1/2  -2   3      -3.98093977         1182.468     0.333
   5   2p1/2  1/2   1   3      -4.01329464         6010.799    -0.333
   5   2p3/2  3/2  -2   2      -3.98094032         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64858262     -1761353.649    -0.992
   6   1s1/2  1/2  -1   2    -355.64857153      1761353.699     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140251      -154128.606    -0.999
   6   2s1/2  1/2  -1   2     -38.16136551       154128.755     0.999
                                                      0.148    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401974       -25845.851    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400845        -8615.867    -0.333
   6   2p1/2 -1/2   1   5     -31.71698595       -45066.455     0.332
   6   2p3/2  1/2  -2   3     -31.29399715         8614.709     0.333
   6   2p1/2  1/2   1   3     -31.71699712        45067.589    -0.332
   6   2p3/2  3/2  -2   2     -31.29398586        25845.874     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226515       -21258.562    -1.000
   6   3s1/2  1/2  -1   3      -3.39214572        21258.630     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837942        -2974.977    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833727         -993.854    -0.331
   6   3p1/2 -1/2   1   5      -1.70656715        -5199.647     0.331
   6   3p3/2  1/2  -2   3      -1.65829520          989.491     0.336
   6   3p1/2  1/2   1   3      -1.70660907         5203.979    -0.335
   6   3p3/2  3/2  -2   3      -1.65825320         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.264
                                      (S)             0.266
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05612552     -2023733.632    -0.991
   7   1s1/2  1/2  -1   2    -392.05611851      2023733.613     0.991
                                                     -0.018     0.000

   7   2s1/2 -1/2  -1   7     -43.01190079      -180159.191    -0.998
   7   2s1/2  1/2  -1   3     -43.01229289       180156.991     0.998
                                                     -2.200     0.000

   7   2p3/2 -3/2  -2   9     -35.61592987       -30276.157    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603152       -10087.037    -0.333
   7   2p1/2 -1/2   1   5     -36.13642149       -53018.003     0.332
   7   2p3/2  1/2  -2   3     -35.61613320        10096.952     0.332
   7   2p1/2  1/2   1   3     -36.13632201        53008.467    -0.331
   7   2p3/2  3/2  -2   3     -35.61623492        30275.783     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95412249       -25415.323    -1.000
   7   3s1/2  1/2  -1   3      -3.95512779        25416.093     1.000
                                                      0.770    -0.000

   7   3p3/2 -3/2  -2  14      -2.03522774        -3605.878    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554999        -1186.278    -0.347
   7   3p1/2 -1/2   1   5      -2.09745081        -6349.400     0.347
   7   3p3/2  1/2  -2   3      -2.03587565         1218.449     0.319
   7   3p1/2  1/2   1   3      -2.09712397         6317.038    -0.319
   7   3p3/2  3/2  -2   3      -2.03620481         3606.071     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.441
                                      (S)            -1.448
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000184

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22032921     -2312162.965    -0.990
   8   1s1/2  1/2  -1   2    -430.22036034      2312161.917     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06148789      -209128.304    -0.998
   8   2s1/2  1/2  -1   3     -48.06791483       209092.522     0.998
                                                    -35.782     0.000

   8   2p3/2 -3/2  -2   9     -40.11688233       -35189.880    -0.998
   8   2p3/2 -1/2  -2   4     -40.11855178       -11651.732    -0.340
   8   2p1/2 -1/2   1   5     -40.75382820       -61957.825     0.339
   8   2p3/2  1/2  -2   3     -40.12022984        11807.999     0.326
   8   2p1/2  1/2   1   3     -40.75218728        61807.693    -0.325
   8   2p3/2  3/2  -2   3     -40.12191665        35183.837     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517279       -29945.705    -1.000
   8   3s1/2  1/2  -1   3      -4.51023894        29961.299     1.000
                                                     15.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767214        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197085        -1258.987    -0.486
   8   3p1/2 -1/2   1   5      -2.47481361        -7740.673     0.486
   8   3p3/2  1/2  -2   4      -2.39677317         1725.584     0.149
   8   3p1/2  1/2   1   4      -2.46998883         7270.550    -0.149
   8   3p3/2  3/2  -2   3      -2.40231240         4289.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.143
                                      (S)           -21.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330540477
                  INT       -0.0330540477     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001813376
                  INT       -0.0001813376     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049196
                  INT        0.0000049196     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190381706
                  INT       -0.0190381706     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009172475
                  INT       -0.0009172475     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000975100
                  INT       -0.0000975100     RAT   1.0000000000
 IT   3  charge   DNS        0.0056489786
                  INT        0.0056489786     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036208952
                  INT       -0.0036208952     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000641958
                  INT        0.0000641958     RAT   1.0000000000
 IT   4  charge   DNS        0.0164976490
                  INT        0.0164976490     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035339129
                  INT       -0.0035339129     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136599
                  INT       -0.0000136599     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332708259
                  INT       -0.0332708259     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002417037
                  INT       -0.0002417037     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004304
                  INT        0.0000004304     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523860555
                  INT       -0.0523860555     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009344383
                  INT       -0.0009344383     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134011
                  INT        0.0000134011     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486363318
                  INT       -0.0486363318     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001714292
                  INT       -0.0001714292     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000770062
                  INT       -0.0000770062     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346287469
                  INT       -0.0346287469     RAT   1.0000000000
 IT   8  spin     DNS        0.0053804112
                  INT        0.0053804112     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004212732
                  INT       -0.0004212732     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000157002
 <SCF>:     TOTDOSEF    28.9707714685  TOTDOSEFX   28.9707714685

 <CHRDNS>:  TOTNOS       9.0000157002  DQ           0.0000157002
 <CHRDNS>:  TOTDOS      28.9707714685  TOTDOSX     28.9707714685


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001570 els.
 E_F CORRECTION     -0.00000054
 NEW FERMI ENERGY    0.69988623


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3188    0.0344   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0627  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28635989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.50 s      1.09
  p    2.5356   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5685   2.6068   -0.7194  -0.0115   0.03567 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6217   3.8951   -0.7285  -0.0121   0.03556 -0.00037    -2.60 v+c   -1.52
 E_band         2.22562952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.95 s      4.58
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1264   3.5932   -0.3130  -0.0473   0.01195  0.00067     0.35 cor    4.55
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9722   4.9877   -0.3116  -0.0491   0.01194  0.00066    -4.63 v+c   -0.07
 E_band         2.87466004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.15 s      8.40
  p    2.2751   0.7668   -0.0021  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0947   4.5978    0.2339  -0.0842  -0.01505  0.00072     0.62 cor    8.36
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2399  -0.0869  -0.01501  0.00071    -6.54 v+c    1.82
 E_band         3.50522450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8362   3.0146    0.0134  -0.0020   0.00079 -0.00000     1.16 v+c    1.20
 E_band         1.26220909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9014   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3491   2.5898    0.2417  -0.0025  -0.01130  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8083   3.9391    0.2566  -0.0045  -0.01165  0.00008    -0.60 v+c   -0.34
 E_band         2.15841231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.67 s     -1.45
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4552   0.0153  -0.01561 -0.00049    -0.19 cor   -1.44
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7165   5.0295    0.4720   0.0140  -0.01597 -0.00048     0.50 v+c   -0.94
 E_band         2.80027372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0020  -0.00000 -0.00000    12.05 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3105   4.6082    0.7272   0.2125   0.06610 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7419   0.2162   0.06579 -0.00316     9.91 v+c  -11.24
 E_band         3.45154414 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9708   9.0000             0.0169           -0.00054
 E_band         4.88187493 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964306717349826     
 <SCF>:   QEL    21.895138957043443     
 <SCF>:   QEL    22.987733186443830     
 <SCF>:   QEL    24.065616791882277     
 <SCF>:   QEL    13.014620156300678     
 <SCF>:   QEL    21.939059959799987     
 <SCF>:   QEL    23.029483001556329     
 <SCF>:   QEL    24.109522369423857     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00830  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.2172D-05     B =  1.2943D-05
     rms-error for type  2:  V =  3.5466D-05     B =  1.8607D-05
     rms-error for type  3:  V =  2.5298D-05     B =  3.8740D-05
     rms-error for type  4:  V =  2.2806D-05     B =  2.4304D-05
     rms-error for type  5:  V =  3.3287D-05     B =  6.7881D-06
     rms-error for type  6:  V =  2.3790D-05     B =  6.1909D-06
     rms-error for type  7:  V =  8.8645D-06     B =  4.7902D-05
     rms-error for type  8:  V =  2.1058D-05     B =  1.7891D-05
     iter.  55     average:  V =  3.5466D-05     B =  4.7902D-05

     execution time for last iteration        13.369 sec


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


 *******************************************************************************
  55 ERR 0.355E-04 0.479E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387227     2     2    core     -
          Al     1  13   2  s  1/2      -6.750994     2     4    core     -
          Al     1  13   2  p  1/2      -3.994066
          Al     1  13   2  p  3/2      -3.961744     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029332     2     2    core     -
          V      3  23   2  s  1/2     -42.984664     2     4    core     -
          V      3  23   2  p  1/2     -36.109025
          V      3  23   2  p  3/2     -35.588732     6    10    core     -
          V      3  23   3  s  1/2      -3.931656     2    12    core     -
          V      3  23   3  p  1/2      -2.075548
          V      3  23   3  p  3/2      -2.014124     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203596     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049048     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737259
          Cr     4  24   2  p  3/2     -40.103667     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488676     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458412
          Cr     4  24   3  p  3/2      -2.381708     6    18    core     -

          Al     5  13   1  s  1/2    -109.413017     2     2    core     -
          Al     5  13   2  s  1/2      -6.769994     2     4    core     -
          Al     5  13   2  p  1/2      -4.013295
          Al     5  13   2  p  3/2      -3.980939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648576     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161383     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716991
          Ti     6  22   2  p  3/2     -31.294002     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706588
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.056121     2     2    core     -
          V      7  23   2  s  1/2     -43.012096     2     4    core     -
          V      7  23   2  p  1/2     -36.136371
          V      7  23   2  p  3/2     -35.616082     6    10    core     -
          V      7  23   3  s  1/2      -3.954625     2    12    core     -
          V      7  23   3  p  1/2      -2.097284
          V      7  23   3  p  3/2      -2.035716     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220343     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064700     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752998
          Cr     8  24   2  p  3/2     -40.119398     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394992     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723630      -345271.434    -0.997
   1   1s1/2  1/2  -1   2    -109.38721679       345271.449     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100470       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098314        23336.898     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175711        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174862        -1182.057    -0.332
   1   2p1/2 -1/2   1   5      -3.99406198        -6004.334     0.332
   1   2p3/2  1/2  -2   3      -3.96174013         1180.500     0.334
   1   2p1/2  1/2   1   3      -3.99407047         6005.889    -0.334
   1   2p3/2  3/2  -2   3      -3.96173164         3543.833     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    -355.61973047     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972333      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035880      -154129.280    -0.999
   2   2s1/2  1/2  -1   3     -38.13012035       154130.550     0.999
                                                      1.269    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319441       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313075        -8618.752    -0.332
   2   2p1/2 -1/2   1   5     -31.68606867       -45064.964     0.332
   2   2p3/2  1/2  -2   3     -31.26306710         8612.236     0.333
   2   2p1/2  1/2   1   3     -31.68613113        45071.262    -0.332
   2   2p3/2  3/2  -2   3     -31.26300347        25846.582     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823527       -21220.542    -1.000
   2   3s1/2  1/2  -1   3      -3.36754187        21220.326     1.000
                                                     -0.216     0.000

   2   3p3/2 -3/2  -2  14      -1.63633544        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610529        -1000.810    -0.320
   2   3p1/2 -1/2   1   5      -1.68397287        -5174.656     0.320
   2   3p3/2  1/2  -2   3      -1.63587733          977.121     0.346
   2   3p1/2  1/2   1   3      -1.68420122         5198.397    -0.346
   2   3p3/2  3/2  -2   3      -1.63565150         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.078
                                      (S)             1.086
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000518

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933707     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932637      2023733.370     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524708      -180154.789    -0.998
   3   2s1/2  1/2  -1   3     -42.98408179       180161.177     0.998
                                                      6.388    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919199       -30275.571    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888526       -10107.016    -0.331
   3   2p1/2 -1/2   1   5     -36.10887526       -52999.072     0.330
   3   2p3/2  1/2  -2   3     -35.58857888        10077.136     0.334
   3   2p1/2  1/2   1   3     -36.10917530        53027.857    -0.333
   3   2p3/2  3/2  -2   3     -35.58827286        30276.652     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317135       -25388.053    -1.000
   3   3s1/2  1/2  -1   3      -3.93014064        25386.076     1.000
                                                     -1.977     0.000

   3   3p3/2 -3/2  -2  14      -2.01560733        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458602        -1251.994    -0.289
   3   3p1/2 -1/2   1   5      -2.07508440        -6269.143     0.289
   3   3p3/2  1/2  -2   4      -2.01359817         1154.200     0.375
   3   3p1/2  1/2   1   4      -2.07607518         6367.390    -0.375
   3   3p3/2  3/2  -2   3      -2.01264069         3598.750     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.555
                                      (S)             4.580
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000905

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360769     -2312159.064    -0.990
   4   1s1/2  1/2  -1   2    -430.20358496      2312159.493     0.990
                                                      0.429    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030527      -209101.981    -0.998
   4   2s1/2  1/2  -1   3     -48.04779100       209115.929     0.998
                                                     13.948    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465406       -35185.306    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399500       -11759.592    -0.330
   4   2p1/2 -1/2   1   5     -40.73693886       -61853.440     0.329
   4   2p3/2  1/2  -2   3     -40.10333728        11698.344     0.335
   4   2p1/2  1/2   1   3     -40.73758213        61912.298    -0.334
   4   2p3/2  3/2  -2   3     -40.10268089        35187.660     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163357       -29942.289    -1.000
   4   3s1/2  1/2  -1   3      -4.48571939        29936.313     1.000
                                                     -5.976     0.000

   4   3p3/2 -3/2  -2  14      -2.38458419        -4284.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256828        -1528.582    -0.264
   4   3p1/2 -1/2   1   5      -2.45754800        -7460.901     0.264
   4   3p3/2  1/2  -2   4      -2.38065576         1347.369     0.397
   4   3p1/2  1/2   1   4      -2.45946914         7643.458    -0.397
   4   3p3/2  3/2  -2   3      -2.37883219         4283.586     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.363
                                      (S)             8.401
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301385      -345275.429    -0.997
   5   1s1/2  1/2  -1   2    -109.41301929       345275.447     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999270       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76999480        23351.215     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093838        -3547.251    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093892        -1182.368    -0.333
   5   2p1/2 -1/2   1   6      -4.01329489        -6010.903     0.333
   5   2p3/2  1/2  -2   3      -3.98093946         1182.468     0.333
   5   2p1/2  1/2   1   3      -4.01329433         6010.799    -0.333
   5   2p3/2  3/2  -2   2      -3.98094000         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64858178     -1761353.649    -0.992
   6   1s1/2  1/2  -1   2    -355.64857069      1761353.699     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140204      -154128.605    -0.999
   6   2s1/2  1/2  -1   2     -38.16136475       154128.755     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401921       -25845.851    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400784        -8615.870    -0.333
   6   2p1/2 -1/2   1   5     -31.71698527       -45066.451     0.332
   6   2p3/2  1/2  -2   3     -31.29399647         8614.705     0.333
   6   2p1/2  1/2   1   3     -31.71699651        45067.592    -0.332
   6   2p3/2  3/2  -2   2     -31.29398511        25845.874     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226524       -21258.562    -1.000
   6   3s1/2  1/2  -1   3      -3.39214498        21258.629     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837952        -2974.977    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833710         -993.868    -0.331
   6   3p1/2 -1/2   1   5      -1.70656670        -5199.633     0.331
   6   3p3/2  1/2  -2   3      -1.65829475          989.476     0.336
   6   3p1/2  1/2   1   3      -1.70660889         5203.993    -0.335
   6   3p3/2  3/2  -2   3      -1.65825248         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05612455     -2023733.632    -0.991
   7   1s1/2  1/2  -1   2    -392.05611752      2023733.613     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01189873      -180159.197    -0.998
   7   2s1/2  1/2  -1   3     -43.01229347       180156.983     0.998
                                                     -2.215     0.000

   7   2p3/2 -3/2  -2   9     -35.61592807       -30276.158    -0.998
   7   2p3/2 -1/2  -2   3     -35.61603040       -10087.003    -0.333
   7   2p1/2 -1/2   1   5     -36.13642105       -53018.035     0.332
   7   2p3/2  1/2  -2   3     -35.61613277        10096.985     0.332
   7   2p1/2  1/2   1   3     -36.13632090        53008.434    -0.331
   7   2p3/2  3/2  -2   3     -35.61623518        30275.782     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95411873       -25415.320    -1.000
   7   3s1/2  1/2  -1   3      -3.95513086        25416.095     1.000
                                                      0.775    -0.000

   7   3p3/2 -3/2  -2  14      -2.03522409        -3605.877    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554852        -1186.173    -0.347
   7   3p1/2 -1/2   1   5      -2.09745165        -6349.505     0.347
   7   3p3/2  1/2  -2   3      -2.03587639         1218.564     0.319
   7   3p1/2  1/2   1   3      -2.09712258         6316.922    -0.319
   7   3p3/2  3/2  -2   3      -2.03620783         3606.072     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.451
                                      (S)            -1.458
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000186

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22032783     -2312162.964    -0.990
   8   1s1/2  1/2  -1   2    -430.22035895      2312161.917     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06148691      -209128.303    -0.998
   8   2s1/2  1/2  -1   3     -48.06791388       209092.521     0.998
                                                    -35.782     0.000

   8   2p3/2 -3/2  -2   9     -40.11688130       -35189.880    -0.998
   8   2p3/2 -1/2  -2   4     -40.11855076       -11651.731    -0.340
   8   2p1/2 -1/2   1   5     -40.75382718       -61957.825     0.339
   8   2p3/2  1/2  -2   3     -40.12022883        11807.999     0.326
   8   2p1/2  1/2   1   3     -40.75218625        61807.692    -0.325
   8   2p3/2  3/2  -2   3     -40.12191564        35183.836     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517247       -29945.704    -1.000
   8   3s1/2  1/2  -1   3      -4.51023868        29961.298     1.000
                                                     15.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767186        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197057        -1258.987    -0.486
   8   3p1/2 -1/2   1   5      -2.47481336        -7740.673     0.486
   8   3p3/2  1/2  -2   4      -2.39677291         1725.585     0.149
   8   3p1/2  1/2   1   4      -2.46998856         7270.549    -0.149
   8   3p3/2  3/2  -2   3      -2.40231216         4289.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.143
                                      (S)           -21.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538536
                  INT       -0.0330538536     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001814507
                  INT       -0.0001814507     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049220
                  INT        0.0000049220     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190391845
                  INT       -0.0190391845     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009166924
                  INT       -0.0009166924     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000975750
                  INT       -0.0000975750     RAT   1.0000000000
 IT   3  charge   DNS        0.0056488792
                  INT        0.0056488792     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036216099
                  INT       -0.0036216099     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000641962
                  INT        0.0000641962     RAT   1.0000000000
 IT   4  charge   DNS        0.0164982682
                  INT        0.0164982682     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035349518
                  INT       -0.0035349518     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136649
                  INT       -0.0000136649     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707347
                  INT       -0.0332707347     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002417712
                  INT       -0.0002417712     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004305
                  INT        0.0000004305     RAT   1.0000000002
 IT   6  charge   DNS       -0.0523857193
                  INT       -0.0523857193     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009349122
                  INT       -0.0009349122     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134202
                  INT        0.0000134202     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486356568
                  INT       -0.0486356568     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001708622
                  INT       -0.0001708622     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000771002
                  INT       -0.0000771002     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346278941
                  INT       -0.0346278941     RAT   1.0000000000
 IT   8  spin     DNS        0.0053800785
                  INT        0.0053800785     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004213051
                  INT       -0.0004213051     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999960654
 <SCF>:     TOTDOSEF    28.9710109833  TOTDOSEFX   28.9710109833

 <CHRDNS>:  TOTNOS       8.9999960654  DQ          -0.0000039346
 <CHRDNS>:  TOTDOS      28.9710109833  TOTDOSX     28.9710109833


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000393 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69988636


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3188    0.0344   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0627  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5687   2.6068   -0.7196  -0.0114   0.03567 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6219   3.8951   -0.7287  -0.0121   0.03557 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.95 s      4.58
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3132  -0.0473   0.01196  0.00067     0.35 cor    4.56
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3118  -0.0491   0.01195  0.00066    -4.63 v+c   -0.07
 E_band         2.87466066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.16 s      8.40
  p    2.2752   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0949   4.5978    0.2338  -0.0842  -0.01505  0.00072     0.62 cor    8.36
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8571   6.0656    0.2397  -0.0869  -0.01502  0.00071    -6.54 v+c    1.82
 E_band         3.50522525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0074   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0133  -0.0020   0.00079 -0.00000     1.16 v+c    1.20
 E_band         1.26220955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9015   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2417  -0.0025  -0.01130  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2566  -0.0045  -0.01165  0.00008    -0.61 v+c   -0.34
 E_band         2.15841231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.68 s     -1.46
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4554   0.0154  -0.01561 -0.00049    -0.19 cor   -1.45
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4723   0.0141  -0.01597 -0.00048     0.51 v+c   -0.94
 E_band         2.80027405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0020  -0.00000 -0.00000    12.05 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7273   0.2125   0.06609 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7420   0.2162   0.06578 -0.00317     9.91 v+c  -11.24
 E_band         3.45154521 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187593 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307079005195     
 <SCF>:   QEL    21.895139719367009     
 <SCF>:   QEL    22.987733299338604     
 <SCF>:   QEL    24.065616996303564     
 <SCF>:   QEL    13.014620407578283     
 <SCF>:   QEL    21.939059175124601     
 <SCF>:   QEL    23.029482514705069     
 <SCF>:   QEL    24.109523113158794     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00830  -0.00581

     total energy       -3090.30328549

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.1951D-05     B =  1.3172D-05
     rms-error for type  2:  V =  4.0346D-05     B =  1.9559D-05
     rms-error for type  3:  V =  2.3622D-05     B =  3.8515D-05
     rms-error for type  4:  V =  2.2700D-05     B =  2.4859D-05
     rms-error for type  5:  V =  3.1050D-05     B =  6.9968D-06
     rms-error for type  6:  V =  1.6604D-05     B =  7.6793D-06
     rms-error for type  7:  V =  1.0472D-05     B =  4.0997D-05
     rms-error for type  8:  V =  9.3845D-06     B =  1.8138D-05
     iter.  56     average:  V =  4.0346D-05     B =  4.0997D-05

     execution time for last iteration        13.372 sec


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


 *******************************************************************************
  56 ERR 0.403E-04 0.410E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328549    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387226     2     2    core     -
          Al     1  13   2  s  1/2      -6.750994     2     4    core     -
          Al     1  13   2  p  1/2      -3.994066
          Al     1  13   2  p  3/2      -3.961744     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619726     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029330     2     2    core     -
          V      3  23   2  s  1/2     -42.984663     2     4    core     -
          V      3  23   2  p  1/2     -36.109024
          V      3  23   2  p  3/2     -35.588731     6    10    core     -
          V      3  23   3  s  1/2      -3.931656     2    12    core     -
          V      3  23   3  p  1/2      -2.075548
          V      3  23   3  p  3/2      -2.014124     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203593     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049046     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737257
          Cr     4  24   2  p  3/2     -40.103665     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488676     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458412
          Cr     4  24   3  p  3/2      -2.381708     6    18    core     -

          Al     5  13   1  s  1/2    -109.413016     2     2    core     -
          Al     5  13   2  s  1/2      -6.769993     2     4    core     -
          Al     5  13   2  p  1/2      -4.013294
          Al     5  13   2  p  3/2      -3.980939     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648574     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161382     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716990
          Ti     6  22   2  p  3/2     -31.294001     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658316     6    18    core     -

          V      7  23   1  s  1/2    -392.056119     2     2    core     -
          V      7  23   2  s  1/2     -43.012095     2     4    core     -
          V      7  23   2  p  1/2     -36.136369
          V      7  23   2  p  3/2     -35.616080     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097283
          V      7  23   3  p  3/2      -2.035716     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220340     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064698     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752996
          Cr     8  24   2  p  3/2     -40.119396     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723569      -345271.433    -0.997
   1   1s1/2  1/2  -1   2    -109.38721616       345271.448     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100460       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098302        23336.898     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175702        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174852        -1182.058    -0.332
   1   2p1/2 -1/2   1   5      -3.99406188        -6004.333     0.332
   1   2p3/2  1/2  -2   3      -3.96174002         1180.499     0.334
   1   2p1/2  1/2   1   3      -3.99407038         6005.890    -0.334
   1   2p3/2  3/2  -2   3      -3.96173153         3543.833     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    -355.61972955     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972240      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035826      -154129.280    -0.999
   2   2s1/2  1/2  -1   3     -38.13011989       154130.548     0.999
                                                      1.269    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319383       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313018        -8618.750    -0.332
   2   2p1/2 -1/2   1   5     -31.68606813       -45064.965     0.332
   2   2p3/2  1/2  -2   3     -31.26306656         8612.237     0.333
   2   2p1/2  1/2   1   3     -31.68613056        45071.261    -0.332
   2   2p3/2  3/2  -2   3     -31.26300295        25846.582     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823503       -21220.542    -1.000
   2   3s1/2  1/2  -1   3      -3.36754190        21220.325     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633521        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610515        -1000.805    -0.321
   2   3p1/2 -1/2   1   5      -1.68397282        -5174.661     0.320
   2   3p3/2  1/2  -2   3      -1.63587728          977.125     0.346
   2   3p1/2  1/2   1   3      -1.68420107         5198.393    -0.346
   2   3p3/2  3/2  -2   3      -1.63565154         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.077
                                      (S)             1.085
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000517

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933536     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932466      2023733.369     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524632      -180154.785    -0.998
   3   2s1/2  1/2  -1   3     -42.98408026       180161.177     0.998
                                                      6.392    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919108       -30275.571    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888415       -10107.026    -0.331
   3   2p1/2 -1/2   1   5     -36.10887394       -52999.061     0.330
   3   2p3/2  1/2  -2   3     -35.58857757        10077.126     0.334
   3   2p1/2  1/2   1   3     -36.10917418        53027.866    -0.333
   3   2p3/2  3/2  -2   3     -35.58827134        30276.652     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317205       -25388.052    -1.000
   3   3s1/2  1/2  -1   3      -3.93013934        25386.074     1.000
                                                     -1.978     0.000

   3   3p3/2 -3/2  -2  14      -2.01560804        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458604        -1252.031    -0.289
   3   3p1/2 -1/2   1   5      -2.07508384        -6269.105     0.289
   3   3p3/2  1/2  -2   4      -2.01359753         1154.172     0.375
   3   3p1/2  1/2   1   4      -2.07607527         6367.418    -0.375
   3   3p3/2  3/2  -2   3      -2.01263944         3598.749     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.558
                                      (S)             4.583
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000905

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360437     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20358164      2312159.492     0.990
                                                      0.429    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030363      -209101.975    -0.998
   4   2s1/2  1/2  -1   3     -48.04778863       209115.927     0.998
                                                     13.952    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465216       -35185.305    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399291       -11759.601    -0.330
   4   2p1/2 -1/2   1   5     -40.73693657       -61853.430     0.329
   4   2p3/2  1/2  -2   3     -40.10333500        11698.335     0.335
   4   2p1/2  1/2   1   3     -40.73758002        61912.306    -0.334
   4   2p3/2  3/2  -2   3     -40.10267841        35187.660     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163406       -29942.288    -1.000
   4   3s1/2  1/2  -1   3      -4.48571818        29936.310     1.000
                                                     -5.978     0.000

   4   3p3/2 -3/2  -2  14      -2.38458470        -4284.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256818        -1528.614    -0.264
   4   3p1/2 -1/2   1   5      -2.45754745        -7460.868     0.264
   4   3p3/2  1/2  -2   4      -2.38065511         1347.349     0.397
   4   3p1/2  1/2   1   4      -2.45946914         7643.477    -0.397
   4   3p3/2  3/2  -2   3      -2.37883105         4283.585     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.365
                                      (S)             8.403
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301280      -345275.428    -0.997
   5   1s1/2  1/2  -1   2    -109.41301824       345275.446     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999217       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76999426        23351.215     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093787        -3547.251    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093840        -1182.369    -0.333
   5   2p1/2 -1/2   1   6      -4.01329436        -6010.903     0.333
   5   2p3/2  1/2  -2   3      -3.98093894         1182.467     0.333
   5   2p1/2  1/2   1   3      -4.01329381         6010.799    -0.333
   5   2p3/2  3/2  -2   2      -3.98093947         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857993     -1761353.647    -0.992
   6   1s1/2  1/2  -1   2    -355.64856884      1761353.697     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140122      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136356       154128.754     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401826       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400679        -8615.875    -0.333
   6   2p1/2 -1/2   1   5     -31.71698411       -45066.446     0.332
   6   2p3/2  1/2  -2   3     -31.29399533         8614.700     0.333
   6   2p1/2  1/2   1   3     -31.71699546        45067.597    -0.332
   6   2p3/2  3/2  -2   2     -31.29398386        25845.874     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226544       -21258.562    -1.000
   6   3s1/2  1/2  -1   3      -3.39214405        21258.629     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837974        -2974.977    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833694         -993.888    -0.331
   6   3p1/2 -1/2   1   5      -1.70656617        -5199.613     0.331
   6   3p3/2  1/2  -2   3      -1.65829422          989.457     0.336
   6   3p1/2  1/2   1   3      -1.70660874         5204.012    -0.335
   6   3p3/2  3/2  -2   3      -1.65825157         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.267
                                      (S)             0.269
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000222

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05612228     -2023733.631    -0.991
   7   1s1/2  1/2  -1   2    -392.05611524      2023733.611     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01189528      -180159.207    -0.998
   7   2s1/2  1/2  -1   3     -43.01229416       180156.969     0.998
                                                     -2.238     0.000

   7   2p3/2 -3/2  -2   9     -35.61592496       -30276.159    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602837       -10086.950    -0.333
   7   2p1/2 -1/2   1   5     -36.13642009       -53018.085     0.332
   7   2p3/2  1/2  -2   3     -35.61613182        10097.038     0.332
   7   2p1/2  1/2   1   3     -36.13631888        53008.382    -0.331
   7   2p3/2  3/2  -2   3     -35.61623532        30275.779     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95411296       -25415.314    -1.000
   7   3s1/2  1/2  -1   3      -3.95513582        25416.097     1.000
                                                      0.783    -0.000

   7   3p3/2 -3/2  -2  14      -2.03521848        -3605.876    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554632        -1186.009    -0.347
   7   3p1/2 -1/2   1   5      -2.09745310        -6349.669     0.347
   7   3p3/2  1/2  -2   3      -2.03587769         1218.744     0.319
   7   3p1/2  1/2   1   3      -2.09712052         6316.740    -0.319
   7   3p3/2  3/2  -2   3      -2.03621269         3606.072     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.466
                                      (S)            -1.474
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000188

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22032438     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22035551      2312161.915     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06148505      -209128.299    -0.998
   8   2s1/2  1/2  -1   3     -48.06791197       209092.517     0.998
                                                    -35.782     0.000

   8   2p3/2 -3/2  -2   9     -40.11687922       -35189.879    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854867       -11651.732    -0.340
   8   2p1/2 -1/2   1   5     -40.75382507       -61957.823     0.339
   8   2p3/2  1/2  -2   3     -40.12022673        11807.998     0.326
   8   2p1/2  1/2   1   3     -40.75218415        61807.691    -0.325
   8   2p3/2  3/2  -2   3     -40.12191354        35183.835     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517220       -29945.703    -1.000
   8   3s1/2  1/2  -1   3      -4.51023833        29961.296     1.000
                                                     15.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767159        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197029        -1258.987    -0.486
   8   3p1/2 -1/2   1   5      -2.47481304        -7740.672     0.486
   8   3p3/2  1/2  -2   4      -2.39677261         1725.584     0.149
   8   3p1/2  1/2   1   4      -2.46998826         7270.550    -0.149
   8   3p3/2  3/2  -2   3      -2.40231184         4289.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.144
                                      (S)           -21.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538466
                  INT       -0.0330538466     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001816139
                  INT       -0.0001816139     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049261
                  INT        0.0000049261     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190393065
                  INT       -0.0190393065     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009161139
                  INT       -0.0009161139     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976584
                  INT       -0.0000976584     RAT   1.0000000000
 IT   3  charge   DNS        0.0056489194
                  INT        0.0056489194     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036229488
                  INT       -0.0036229488     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000642076
                  INT        0.0000642076     RAT   1.0000000000
 IT   4  charge   DNS        0.0164982912
                  INT        0.0164982912     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035366332
                  INT       -0.0035366332     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136750
                  INT       -0.0000136750     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707378
                  INT       -0.0332707378     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002418870
                  INT       -0.0002418870     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004311
                  INT        0.0000004311     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523857260
                  INT       -0.0523857260     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009356205
                  INT       -0.0009356205     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134488
                  INT        0.0000134488     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486355227
                  INT       -0.0486355227     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001698274
                  INT       -0.0001698274     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000772567
                  INT       -0.0000772567     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346277083
                  INT       -0.0346277083     RAT   1.0000000000
 IT   8  spin     DNS        0.0053798402
                  INT        0.0053798402     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004213737
                  INT       -0.0004213737     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999957581
 <SCF>:     TOTDOSEF    28.9710186967  TOTDOSEFX   28.9710186967

 <CHRDNS>:  TOTNOS       8.9999957581  DQ          -0.0000042419
 <CHRDNS>:  TOTDOS      28.9710186967  TOTDOSX     28.9710186967


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000424 els.
 E_F CORRECTION      0.00000015
 NEW FERMI ENERGY    0.69988651


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3188    0.0344   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0627  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5687   2.6068   -0.7200  -0.0114   0.03568 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6219   3.8951   -0.7292  -0.0121   0.03557 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.95 s      4.58
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3135  -0.0473   0.01196  0.00067     0.35 cor    4.56
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3121  -0.0491   0.01195  0.00066    -4.63 v+c   -0.07
 E_band         2.87466146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.16 s      8.40
  p    2.2752   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0949   4.5978    0.2337  -0.0842  -0.01506  0.00072     0.62 cor    8.37
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8571   6.0656    0.2396  -0.0869  -0.01502  0.00071    -6.55 v+c    1.82
 E_band         3.50522601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0133  -0.0020   0.00079 -0.00000     1.16 v+c    1.20
 E_band         1.26221000 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9015   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2417  -0.0025  -0.01131  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2566  -0.0045  -0.01166  0.00008    -0.61 v+c   -0.34
 E_band         2.15841215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.69 s     -1.47
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4558   0.0155  -0.01561 -0.00049    -0.19 cor   -1.47
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4727   0.0142  -0.01597 -0.00049     0.52 v+c   -0.95
 E_band         2.80027437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0020  -0.00000 -0.00000    12.05 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7275   0.2125   0.06608 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7422   0.2162   0.06577 -0.00317     9.91 v+c  -11.24
 E_band         3.45154607 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0170           -0.00054
 E_band         4.88187687 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307812515978     
 <SCF>:   QEL    21.895140540582229     
 <SCF>:   QEL    22.987733545850809     
 <SCF>:   QEL    24.065617209299116     
 <SCF>:   QEL    13.014620703515723     
 <SCF>:   QEL    21.939058159369836     
 <SCF>:   QEL    23.029482058046757     
 <SCF>:   QEL    24.109523360585509     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00830  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.0190D-05     B =  1.3165D-05
     rms-error for type  2:  V =  4.2073D-05     B =  2.0277D-05
     rms-error for type  3:  V =  2.0073D-05     B =  3.7538D-05
     rms-error for type  4:  V =  2.4564D-05     B =  2.5676D-05
     rms-error for type  5:  V =  2.7742D-05     B =  7.0755D-06
     rms-error for type  6:  V =  9.4653D-06     B =  1.0170D-05
     rms-error for type  7:  V =  1.0303D-05     B =  3.0336D-05
     rms-error for type  8:  V =  5.8484D-06     B =  1.7762D-05
     iter.  57     average:  V =  4.2073D-05     B =  3.7538D-05

     execution time for last iteration        13.381 sec


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


 *******************************************************************************
  57 ERR 0.421E-04 0.375E-04 EF  0.69989  0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387225     2     2    core     -
          Al     1  13   2  s  1/2      -6.750994     2     4    core     -
          Al     1  13   2  p  1/2      -3.994066
          Al     1  13   2  p  3/2      -3.961744     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619726     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029330     2     2    core     -
          V      3  23   2  s  1/2     -42.984663     2     4    core     -
          V      3  23   2  p  1/2     -36.109023
          V      3  23   2  p  3/2     -35.588731     6    10    core     -
          V      3  23   3  s  1/2      -3.931656     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014124     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203592     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049045     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737256
          Cr     4  24   2  p  3/2     -40.103664     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488676     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458412
          Cr     4  24   3  p  3/2      -2.381708     6    18    core     -

          Al     5  13   1  s  1/2    -109.413014     2     2    core     -
          Al     5  13   2  s  1/2      -6.769993     2     4    core     -
          Al     5  13   2  p  1/2      -4.013293
          Al     5  13   2  p  3/2      -3.980938     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648573     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161382     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716989
          Ti     6  22   2  p  3/2     -31.294000     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392205     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056117     2     2    core     -
          V      7  23   2  s  1/2     -43.012094     2     4    core     -
          V      7  23   2  p  1/2     -36.136368
          V      7  23   2  p  3/2     -35.616079     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097283
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220338     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064697     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752994
          Cr     8  24   2  p  3/2     -40.119395     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723503      -345271.431    -0.997
   1   1s1/2  1/2  -1   2    -109.38721554       345271.447     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100446       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098291        23336.899     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175689        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174840        -1182.056    -0.332
   1   2p1/2 -1/2   1   5      -3.99406177        -6004.334     0.332
   1   2p3/2  1/2  -2   3      -3.96173992         1180.500     0.334
   1   2p1/2  1/2   1   3      -3.99407026         6005.889    -0.334
   1   2p3/2  3/2  -2   3      -3.96173144         3543.833     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    -355.61972987     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972273      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035834      -154129.279    -0.999
   2   2s1/2  1/2  -1   3     -38.13011978       154130.549     0.999
                                                      1.270    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319393       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313023        -8618.753    -0.332
   2   2p1/2 -1/2   1   5     -31.68606813       -45064.963     0.332
   2   2p3/2  1/2  -2   3     -31.26306656         8612.234     0.333
   2   2p1/2  1/2   1   3     -31.68613061        45071.263    -0.332
   2   2p3/2  3/2  -2   3     -31.26300290        25846.582     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823519       -21220.542    -1.000
   2   3s1/2  1/2  -1   3      -3.36754150        21220.326     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633536        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610511        -1000.815    -0.320
   2   3p1/2 -1/2   1   5      -1.68397260        -5174.651     0.320
   2   3p3/2  1/2  -2   3      -1.63587705          977.116     0.346
   2   3p1/2  1/2   1   3      -1.68420104         5198.402    -0.346
   2   3p3/2  3/2  -2   3      -1.63565113         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.078
                                      (S)             1.086
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000518

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933494     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932424      2023733.370     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524603      -180154.783    -0.998
   3   2s1/2  1/2  -1   3     -42.98407945       180161.179     0.998
                                                      6.395    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919074       -30275.570    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888367       -10107.032    -0.331
   3   2p1/2 -1/2   1   5     -36.10887333       -52999.055     0.330
   3   2p3/2  1/2  -2   3     -35.58857696        10077.119     0.334
   3   2p1/2  1/2   1   3     -36.10917371        53027.872    -0.333
   3   2p3/2  3/2  -2   3     -35.58827059        30276.652     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317253       -25388.052    -1.000
   3   3s1/2  1/2  -1   3      -3.93013848        25386.073     1.000
                                                     -1.979     0.000

   3   3p3/2 -3/2  -2  14      -2.01560852        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458606        -1252.056    -0.289
   3   3p1/2 -1/2   1   5      -2.07508348        -6269.080     0.289
   3   3p3/2  1/2  -2   4      -2.01359712         1154.153     0.375
   3   3p1/2  1/2   1   4      -2.07607535         6367.436    -0.375
   3   3p3/2  3/2  -2   3      -2.01263862         3598.749     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.560
                                      (S)             4.585
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000906

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360290     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20358016      2312159.492     0.990
                                                      0.429    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030300      -209101.970    -0.998
   4   2s1/2  1/2  -1   3     -48.04778688       209115.928     0.998
                                                     13.958    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465134       -35185.304    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399180       -11759.614    -0.330
   4   2p1/2 -1/2   1   5     -40.73693517       -61853.417     0.329
   4   2p3/2  1/2  -2   3     -40.10333359        11698.321     0.335
   4   2p1/2  1/2   1   3     -40.73757891        61912.318    -0.334
   4   2p3/2  3/2  -2   3     -40.10267672        35187.660     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163514       -29942.288    -1.000
   4   3s1/2  1/2  -1   3      -4.48571673        29936.307     1.000
                                                     -5.982     0.000

   4   3p3/2 -3/2  -2  14      -2.38458574        -4284.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256833        -1528.660    -0.264
   4   3p1/2 -1/2   1   5      -2.45754696        -7460.821     0.264
   4   3p3/2  1/2  -2   4      -2.38065446         1347.318     0.397
   4   3p1/2  1/2   1   4      -2.45946945         7643.507    -0.397
   4   3p3/2  3/2  -2   3      -2.37882967         4283.584     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.368
                                      (S)             8.406
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41301150      -345275.427    -0.997
   5   1s1/2  1/2  -1   2    -109.41301696       345275.444     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76999153       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76999366        23351.215     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093723        -3547.251    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093778        -1182.367    -0.333
   5   2p1/2 -1/2   1   6      -4.01329375        -6010.904     0.333
   5   2p3/2  1/2  -2   3      -3.98093833         1182.469     0.333
   5   2p1/2  1/2   1   3      -4.01329319         6010.798    -0.333
   5   2p3/2  3/2  -2   2      -3.98093888         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857878     -1761353.647    -0.992
   6   1s1/2  1/2  -1   2    -355.64856769      1761353.697     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16140046      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136302       154128.752     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401747       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400606        -8615.872    -0.333
   6   2p1/2 -1/2   1   5     -31.71698343       -45066.448     0.332
   6   2p3/2  1/2  -2   3     -31.29399465         8614.703     0.333
   6   2p1/2  1/2   1   3     -31.71699472        45067.593    -0.332
   6   2p3/2  3/2  -2   2     -31.29398325        25845.874     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226492       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214419        21258.629     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837923        -2974.977    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833665         -993.876    -0.331
   6   3p1/2 -1/2   1   5      -1.70656610        -5199.624     0.331
   6   3p3/2  1/2  -2   3      -1.65829415          989.468     0.336
   6   3p1/2  1/2   1   3      -1.70660844         5204.001    -0.335
   6   3p3/2  3/2  -2   3      -1.65825172         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05612077     -2023733.630    -0.991
   7   1s1/2  1/2  -1   2    -392.05611373      2023733.611     0.991
                                                     -0.019     0.000

   7   2s1/2 -1/2  -1   7     -43.01189442      -180159.204    -0.998
   7   2s1/2  1/2  -1   3     -43.01229304       180156.968     0.998
                                                     -2.236     0.000

   7   2p3/2 -3/2  -2   9     -35.61592400       -30276.159    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602735       -10086.954    -0.333
   7   2p1/2 -1/2   1   5     -36.13641899       -53018.081     0.332
   7   2p3/2  1/2  -2   3     -35.61613073        10097.035     0.332
   7   2p1/2  1/2   1   3     -36.13631785        53008.385    -0.331
   7   2p3/2  3/2  -2   3     -35.61623416        30275.779     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95411310       -25415.314    -1.000
   7   3s1/2  1/2  -1   3      -3.95513527        25416.096     1.000
                                                      0.782    -0.000

   7   3p3/2 -3/2  -2  14      -2.03521862        -3605.876    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554625        -1186.019    -0.347
   7   3p1/2 -1/2   1   5      -2.09745279        -6349.659     0.347
   7   3p3/2  1/2  -2   3      -2.03587739         1218.733     0.319
   7   3p1/2  1/2   1   3      -2.09712044         6316.752    -0.319
   7   3p3/2  3/2  -2   3      -2.03621217         3606.072     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.465
                                      (S)            -1.473
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000188

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22032249     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22035362      2312161.914     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06148394      -209128.296    -0.998
   8   2s1/2  1/2  -1   3     -48.06791065       209092.515     0.998
                                                    -35.781     0.000

   8   2p3/2 -3/2  -2   9     -40.11687798       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854738       -11651.734    -0.340
   8   2p1/2 -1/2   1   5     -40.75382371       -61957.820     0.339
   8   2p3/2  1/2  -2   3     -40.12022538        11807.996     0.326
   8   2p1/2  1/2   1   3     -40.75218284        61807.692    -0.325
   8   2p3/2  3/2  -2   3     -40.12191214        35183.835     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517227       -29945.703    -1.000
   8   3s1/2  1/2  -1   3      -4.51023798        29961.295     1.000
                                                     15.592    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767165        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197025        -1258.990    -0.486
   8   3p1/2 -1/2   1   5      -2.47481281        -7740.669     0.486
   8   3p3/2  1/2  -2   4      -2.39677245         1725.574     0.149
   8   3p1/2  1/2   1   4      -2.46998816         7270.559    -0.149
   8   3p3/2  3/2  -2   3      -2.40231151         4289.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.144
                                      (S)           -21.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538720
                  INT       -0.0330538720     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001815784
                  INT       -0.0001815784     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049255
                  INT        0.0000049255     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190392515
                  INT       -0.0190392515     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009163674
                  INT       -0.0009163674     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976279
                  INT       -0.0000976279     RAT   1.0000000000
 IT   3  charge   DNS        0.0056489454
                  INT        0.0056489454     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036232970
                  INT       -0.0036232970     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000642355
                  INT        0.0000642355     RAT   1.0000000000
 IT   4  charge   DNS        0.0164981987
                  INT        0.0164981987     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035367241
                  INT       -0.0035367241     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136791
                  INT       -0.0000136791     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707487
                  INT       -0.0332707487     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002418800
                  INT       -0.0002418800     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004319
                  INT        0.0000004319     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523857769
                  INT       -0.0523857769     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009354741
                  INT       -0.0009354741     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134552
                  INT        0.0000134552     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486355927
                  INT       -0.0486355927     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001695585
                  INT       -0.0001695585     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000772456
                  INT       -0.0000772456     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346277580
                  INT       -0.0346277580     RAT   1.0000000000
 IT   8  spin     DNS        0.0053804606
                  INT        0.0053804606     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004213703
                  INT       -0.0004213703     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999972793
 <SCF>:     TOTDOSEF    28.9709877919  TOTDOSEFX   28.9709877919

 <CHRDNS>:  TOTNOS       8.9999972793  DQ          -0.0000027207
 <CHRDNS>:  TOTDOS      28.9709877919  TOTDOSX     28.9709877919


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000272 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69988660


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3188    0.0344   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0627  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636129 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5687   2.6068   -0.7200  -0.0114   0.03568 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6219   3.8951   -0.7292  -0.0121   0.03558 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.95 s      4.59
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3134  -0.0473   0.01195  0.00067     0.35 cor    4.56
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3120  -0.0491   0.01194  0.00066    -4.63 v+c   -0.07
 E_band         2.87466163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.16 s      8.41
  p    2.2751   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0948   4.5978    0.2338  -0.0842  -0.01507  0.00072     0.62 cor    8.37
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2398  -0.0869  -0.01504  0.00071    -6.55 v+c    1.82
 E_band         3.50522657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0133  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9014   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2418  -0.0025  -0.01131  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2567  -0.0045  -0.01166  0.00008    -0.61 v+c   -0.34
 E_band         2.15841218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.69 s     -1.47
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4559   0.0155  -0.01562 -0.00049    -0.19 cor   -1.47
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4727   0.0142  -0.01598 -0.00049     0.52 v+c   -0.95
 E_band         2.80027468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0062   0.0020  -0.00000 -0.00000    12.05 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7276   0.2125   0.06608 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7423   0.2162   0.06577 -0.00317     9.91 v+c  -11.24
 E_band         3.45154647 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187737 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308201228150     
 <SCF>:   QEL    21.895139250052836     
 <SCF>:   QEL    22.987733144779426     
 <SCF>:   QEL    24.065617749736546     
 <SCF>:   QEL    13.014620449207492     
 <SCF>:   QEL    21.939057787224076     
 <SCF>:   QEL    23.029482174932248     
 <SCF>:   QEL    24.109523325212894     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.8149D-05     B =  1.2090D-05
     rms-error for type  2:  V =  2.2727D-05     B =  1.7923D-05
     rms-error for type  3:  V =  1.3081D-05     B =  3.5696D-05
     rms-error for type  4:  V =  1.9457D-05     B =  2.5305D-05
     rms-error for type  5:  V =  2.4116D-05     B =  6.3401D-06
     rms-error for type  6:  V =  6.6976D-06     B =  9.0036D-06
     rms-error for type  7:  V =  7.1014D-06     B =  3.1621D-05
     rms-error for type  8:  V =  5.3460D-06     B =  1.5820D-05
     iter.  58     average:  V =  2.4116D-05     B =  3.5696D-05

     execution time for last iteration        13.361 sec


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


 *******************************************************************************
  58 ERR 0.241E-04 0.357E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387222     2     2    core     -
          Al     1  13   2  s  1/2      -6.750993     2     4    core     -
          Al     1  13   2  p  1/2      -3.994066
          Al     1  13   2  p  3/2      -3.961744     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619716     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130234     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686094
          Ti     2  22   2  p  3/2     -31.263093     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984657     2     4    core     -
          V      3  23   2  p  1/2     -36.109017
          V      3  23   2  p  3/2     -35.588724     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049035     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737244
          Cr     4  24   2  p  3/2     -40.103653     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413010     2     2    core     -
          Al     5  13   2  s  1/2      -6.769991     2     4    core     -
          Al     5  13   2  p  1/2      -4.013292
          Al     5  13   2  p  3/2      -3.980936     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293996     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056107     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097283
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220317     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752984
          Cr     8  24   2  p  3/2     -40.119384     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38723131      -345271.425    -0.997
   1   1s1/2  1/2  -1   2    -109.38721187       345271.441     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100404       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098256        23336.898     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175646        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174801        -1182.053    -0.332
   1   2p1/2 -1/2   1   5      -3.99406141        -6004.337     0.332
   1   2p3/2  1/2  -2   3      -3.96173955         1180.503     0.334
   1   2p1/2  1/2   1   3      -3.99406986         6005.886    -0.334
   1   2p3/2  3/2  -2   3      -3.96173111         3543.832     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    -355.61971941     -1761355.528    -0.992
   2   1s1/2  1/2  -1   2    -355.61971227      1761355.561     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035364      -154129.266    -0.999
   2   2s1/2  1/2  -1   3     -38.13011473       154130.538     0.999
                                                      1.272    -0.000

   2   2p3/2 -3/2  -2  10     -31.26318857       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312478        -8618.757    -0.332
   2   2p1/2 -1/2   1   5     -31.68606254       -45064.954     0.332
   2   2p3/2  1/2  -2   3     -31.26306101         8612.229     0.333
   2   2p1/2  1/2   1   3     -31.68612511        45071.264    -0.332
   2   2p3/2  3/2  -2   3     -31.26299726        25846.580     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823541       -21220.539    -1.000
   2   3s1/2  1/2  -1   3      -3.36754067        21220.322     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633565        -2966.189    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610504        -1000.834    -0.320
   2   3p1/2 -1/2   1   5      -1.68397218        -5174.631     0.320
   2   3p3/2  1/2  -2   3      -1.63587663          977.098     0.346
   2   3p1/2  1/2   1   3      -1.68420097         5198.418    -0.346
   2   3p3/2  3/2  -2   3      -1.63565036         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.080
                                      (S)             1.088
  *********************************************************


          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    -392.02932351     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931281      2023733.362     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524107      -180154.765    -0.998
   3   2s1/2  1/2  -1   3     -42.98407254       180161.171     0.998
                                                      6.406    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918492       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887734       -10107.057    -0.331
   3   2p1/2 -1/2   1   5     -36.10886644       -52999.026     0.330
   3   2p3/2  1/2  -2   3     -35.58857011        10077.094     0.334
   3   2p1/2  1/2   1   3     -36.10916732        53027.891    -0.333
   3   2p3/2  3/2  -2   3     -35.58826324        30276.651     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317459       -25388.048    -1.000
   3   3s1/2  1/2  -1   3      -3.93013547        25386.065     1.000
                                                     -1.983     0.000

   3   3p3/2 -3/2  -2  14      -2.01561061        -3599.213    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458638        -1252.149    -0.289
   3   3p1/2 -1/2   1   5      -2.07508235        -6268.985     0.289
   3   3p3/2  1/2  -2   4      -2.01359580         1154.083     0.375
   3   3p1/2  1/2   1   4      -2.07607587         6367.505    -0.375
   3   3p3/2  3/2  -2   3      -2.01263575         3598.748     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.568
                                      (S)             4.593
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000907

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358236     -2312159.049    -0.990
   4   1s1/2  1/2  -1   2    -430.20355962      2312159.479     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029455      -209101.934    -0.998
   4   2s1/2  1/2  -1   3     -48.04777517       209115.911     0.998
                                                     13.977    -0.000

   4   2p3/2 -3/2  -2   9     -40.10464120       -35185.297    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398081       -11759.652    -0.330
   4   2p1/2 -1/2   1   5     -40.73692324       -61853.368     0.329
   4   2p3/2  1/2  -2   3     -40.10332176        11698.280     0.335
   4   2p1/2  1/2   1   3     -40.73756780        61912.346    -0.334
   4   2p3/2  3/2  -2   3     -40.10266404        35187.656     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49163828       -29942.285    -1.000
   4   3s1/2  1/2  -1   3      -4.48571252        29936.293     1.000
                                                     -5.993     0.000

   4   3p3/2 -3/2  -2  14      -2.38458881        -4284.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256881        -1528.796    -0.264
   4   3p1/2 -1/2   1   5      -2.45754554        -7460.681     0.264
   4   3p3/2  1/2  -2   4      -2.38065260         1347.231     0.398
   4   3p1/2  1/2   1   4      -2.45947037         7643.593    -0.397
   4   3p3/2  3/2  -2   3      -2.37882569         4283.581     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.376
                                      (S)             8.414
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300707      -345275.421    -0.997
   5   1s1/2  1/2  -1   2    -109.41301262       345275.439     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998944       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999166        23351.216     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093522        -3547.251    -1.000
   5   2p3/2 -1/2  -2   3      -3.98093581        -1182.364    -0.333
   5   2p1/2 -1/2   1   6      -4.01329181        -6010.907     0.333
   5   2p3/2  1/2  -2   3      -3.98093639         1182.472     0.333
   5   2p1/2  1/2   1   3      -4.01329121         6010.795    -0.333
   5   2p3/2  3/2  -2   2      -3.98093698         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856952     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855842      1761353.688     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139685      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135955       154128.741     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401327       -25845.847    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400189        -8615.869    -0.333
   6   2p1/2 -1/2   1   5     -31.71697925       -45066.445     0.332
   6   2p3/2  1/2  -2   3     -31.29399052         8614.704     0.333
   6   2p1/2  1/2   1   3     -31.71699051        45067.587    -0.332
   6   2p3/2  3/2  -2   2     -31.29397915        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226441       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214406        21258.628     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837873        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833627         -993.870    -0.331
   6   3p1/2 -1/2   1   5      -1.70656582        -5199.630     0.331
   6   3p3/2  1/2  -2   3      -1.65829388          989.474     0.336
   6   3p1/2  1/2   1   3      -1.70660805         5203.994    -0.335
   6   3p3/2  3/2  -2   3      -1.65825157         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611017     -2023733.621    -0.991
   7   1s1/2  1/2  -1   2    -392.05610312      2023733.601     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188786      -180159.201    -0.998
   7   2s1/2  1/2  -1   3     -43.01229013       180156.945     0.998
                                                     -2.257     0.000

   7   2p3/2 -3/2  -2   9     -35.61591718       -30276.158    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602147       -10086.906    -0.333
   7   2p1/2 -1/2   1   5     -36.13641401       -53018.121     0.332
   7   2p3/2  1/2  -2   3     -35.61612581        10097.080     0.332
   7   2p1/2  1/2   1   3     -36.13631193        53008.335    -0.331
   7   2p3/2  3/2  -2   3     -35.61623019        30275.774     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95410799       -25415.308    -1.000
   7   3s1/2  1/2  -1   3      -3.95513962        25416.097     1.000
                                                      0.789    -0.000

   7   3p3/2 -3/2  -2  14      -2.03521364        -3605.875    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554428        -1185.874    -0.348
   7   3p1/2 -1/2   1   5      -2.09745403        -6349.803     0.347
   7   3p3/2  1/2  -2   3      -2.03587850         1218.892     0.319
   7   3p1/2  1/2   1   3      -2.09711859         6316.591    -0.318
   7   3p3/2  3/2  -2   3      -2.03621642         3606.072     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.479
                                      (S)            -1.487
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000191

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030171     -2312162.946    -0.990
   8   1s1/2  1/2  -1   2    -430.22033286      2312161.899     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147482      -209128.266    -0.998
   8   2s1/2  1/2  -1   3     -48.06790097       209092.489     0.998
                                                    -35.777     0.000

   8   2p3/2 -3/2  -2   9     -40.11686738       -35189.872    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853663       -11651.739    -0.340
   8   2p1/2 -1/2   1   5     -40.75381270       -61957.803     0.339
   8   2p3/2  1/2  -2   3     -40.12021449        11807.987     0.326
   8   2p1/2  1/2   1   3     -40.75217197        61807.689    -0.325
   8   2p3/2  3/2  -2   3     -40.12190110        35183.829     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517249       -29945.700    -1.000
   8   3s1/2  1/2  -1   3      -4.51023703        29961.288     1.000
                                                     15.588    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767179        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197013        -1258.998    -0.486
   8   3p1/2 -1/2   1   5      -2.47481215        -7740.658     0.486
   8   3p3/2  1/2  -2   4      -2.39677199         1725.548     0.149
   8   3p1/2  1/2   1   4      -2.46998783         7270.584    -0.149
   8   3p3/2  3/2  -2   3      -2.40231061         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.144
                                      (S)           -21.236
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538803
                  INT       -0.0330538803     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001816707
                  INT       -0.0001816707     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049284
                  INT        0.0000049284     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190392406
                  INT       -0.0190392406     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009163431
                  INT       -0.0009163431     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976440
                  INT       -0.0000976440     RAT   1.0000000000
 IT   3  charge   DNS        0.0056490699
                  INT        0.0056490699     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036254297
                  INT       -0.0036254297     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643092
                  INT        0.0000643092     RAT   1.0000000000
 IT   4  charge   DNS        0.0164981296
                  INT        0.0164981296     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035386524
                  INT       -0.0035386524     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000136968
                  INT       -0.0000136968     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707489
                  INT       -0.0332707489     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002419840
                  INT       -0.0002419840     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004342
                  INT        0.0000004342     RAT   1.0000000002
 IT   6  charge   DNS       -0.0523858405
                  INT       -0.0523858405     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009358810
                  INT       -0.0009358810     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000134989
                  INT        0.0000134989     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486355399
                  INT       -0.0486355399     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001679220
                  INT       -0.0001679220     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000773799
                  INT       -0.0000773799     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346275889
                  INT       -0.0346275889     RAT   1.0000000000
 IT   8  spin     DNS        0.0053815486
                  INT        0.0053815486     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004214292
                  INT       -0.0004214292     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999985784
 <SCF>:     TOTDOSEF    28.9709714505  TOTDOSEFX   28.9709714505

 <CHRDNS>:  TOTNOS       8.9999985784  DQ          -0.0000014216
 <CHRDNS>:  TOTDOS      28.9709714505  TOTDOSX     28.9709714505


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000142 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69988665


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0627  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5687   2.6068   -0.7204  -0.0115   0.03570 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6219   3.8951   -0.7296  -0.0121   0.03559 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.96 s      4.59
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3136  -0.0474   0.01193  0.00068     0.35 cor    4.57
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3121  -0.0492   0.01193  0.00066    -4.64 v+c   -0.07
 E_band         2.87466215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.16 s      8.41
  p    2.2751   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0948   4.5978    0.2340  -0.0843  -0.01510  0.00073     0.62 cor    8.38
  f    0.3438   0.0604    0.0067   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2399  -0.0870  -0.01507  0.00071    -6.55 v+c    1.82
 E_band         3.50522714 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9014   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2420  -0.0025  -0.01132  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2569  -0.0045  -0.01167  0.00008    -0.61 v+c   -0.34
 E_band         2.15841157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.70 s     -1.49
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4564   0.0156  -0.01562 -0.00049    -0.19 cor   -1.48
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4733   0.0143  -0.01598 -0.00049     0.53 v+c   -0.95
 E_band         2.80027439 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0020  -0.00000 -0.00000    12.05 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7279   0.2126   0.06607 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7427   0.2163   0.06576 -0.00317     9.91 v+c  -11.24
 E_band         3.45154645 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187747 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309169318343     
 <SCF>:   QEL    21.895139710566454     
 <SCF>:   QEL    22.987733545948657     
 <SCF>:   QEL    24.065618842585760     
 <SCF>:   QEL    13.014619785248208     
 <SCF>:   QEL    21.939056676472752     
 <SCF>:   QEL    23.029481495264903     
 <SCF>:   QEL    24.109522713876306     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.4749D-05     B =  9.4021D-06
     rms-error for type  2:  V =  1.3510D-05     B =  1.2735D-05
     rms-error for type  3:  V =  3.3959D-06     B =  3.0293D-05
     rms-error for type  4:  V =  1.5990D-05     B =  2.6753D-05
     rms-error for type  5:  V =  1.4440D-05     B =  4.4666D-06
     rms-error for type  6:  V =  4.5939D-06     B =  9.1993D-06
     rms-error for type  7:  V =  5.0614D-06     B =  2.3591D-05
     rms-error for type  8:  V =  2.7391D-06     B =  9.8879D-06
     iter.  59     average:  V =  1.5990D-05     B =  3.0293D-05

     execution time for last iteration        13.377 sec


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


 *******************************************************************************
  59 ERR 0.160E-04 0.303E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750993     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619713     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130233     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686092
          Ti     2  22   2  p  3/2     -31.263091     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029314     2     2    core     -
          V      3  23   2  s  1/2     -42.984654     2     4    core     -
          V      3  23   2  p  1/2     -36.109014
          V      3  23   2  p  3/2     -35.588721     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203563     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737239
          Cr     4  24   2  p  3/2     -40.103648     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012087     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616071     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220309     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064684     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752979
          Cr     8  24   2  p  3/2     -40.119379     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722904      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720963       345271.437     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100334       -23336.906    -1.000
   1   2s1/2  1/2  -1   3      -6.75098190        23336.898     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175578        -3543.830    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174733        -1182.052    -0.332
   1   2p1/2 -1/2   1   5      -3.99406075        -6004.338     0.332
   1   2p3/2  1/2  -2   3      -3.96173890         1180.504     0.334
   1   2p1/2  1/2   1   3      -3.99406919         6005.884    -0.334
   1   2p3/2  3/2  -2   3      -3.96173046         3543.832     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    -355.61971660     -1761355.526    -0.992
   2   1s1/2  1/2  -1   2    -355.61970946      1761355.559     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035215      -154129.263    -0.999
   2   2s1/2  1/2  -1   3     -38.13011304       154130.536     0.999
                                                      1.273    -0.000

   2   2p3/2 -3/2  -2  10     -31.26318692       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312308        -8618.759    -0.332
   2   2p1/2 -1/2   1   5     -31.68606077       -45064.950     0.332
   2   2p3/2  1/2  -2   3     -31.26305925         8612.226     0.333
   2   2p1/2  1/2   1   3     -31.68612339        45071.265    -0.332
   2   2p3/2  3/2  -2   3     -31.26299545        25846.579     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823548       -21220.538    -1.000
   2   3s1/2  1/2  -1   3      -3.36754010        21220.321     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633573        -2966.189    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610491        -1000.845    -0.320
   2   3p1/2 -1/2   1   5      -1.68397185        -5174.619     0.320
   2   3p3/2  1/2  -2   3      -1.63587630          977.088     0.346
   2   3p1/2  1/2   1   3      -1.68420085         5198.428    -0.346
   2   3p3/2  3/2  -2   3      -1.63564983         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.081
                                      (S)             1.089
  *********************************************************


          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    -392.02931960     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02930890      2023733.360     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98523934      -180154.756    -0.998
   3   2s1/2  1/2  -1   3     -42.98406920       180161.171     0.998
                                                      6.415    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918285       -30275.565    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887484       -10107.077    -0.331
   3   2p1/2 -1/2   1   5     -36.10886351       -52999.005     0.330
   3   2p3/2  1/2  -2   3     -35.58856719        10077.073     0.334
   3   2p1/2  1/2   1   3     -36.10916480        53027.909    -0.333
   3   2p3/2  3/2  -2   3     -35.58825990        30276.651     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317623       -25388.047    -1.000
   3   3s1/2  1/2  -1   3      -3.93013295        25386.061     1.000
                                                     -1.986     0.000

   3   3p3/2 -3/2  -2  14      -2.01561227        -3599.213    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458659        -1252.225    -0.289
   3   3p1/2 -1/2   1   5      -2.07508137        -6268.906     0.289
   3   3p3/2  1/2  -2   4      -2.01359466         1154.025     0.375
   3   3p1/2  1/2   1   4      -2.07607625         6367.562    -0.375
   3   3p3/2  3/2  -2   3      -2.01263334         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.574
                                      (S)             4.599
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000909

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357484     -2312159.045    -0.990
   4   1s1/2  1/2  -1   2    -430.20355210      2312159.476     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029146      -209101.917    -0.998
   4   2s1/2  1/2  -1   3     -48.04776947       209115.909     0.998
                                                     13.992    -0.000

   4   2p3/2 -3/2  -2   9     -40.10463740       -35185.293    -0.998
   4   2p3/2 -1/2  -2   3     -40.10397632       -11759.684    -0.330
   4   2p1/2 -1/2   1   5     -40.73691804       -61853.334     0.329
   4   2p3/2  1/2  -2   3     -40.10331659        11698.248     0.335
   4   2p1/2  1/2   1   3     -40.73756327        61912.373    -0.334
   4   2p3/2  3/2  -2   3     -40.10265819        35187.655     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49164079       -29942.285    -1.000
   4   3s1/2  1/2  -1   3      -4.48570907        29936.284     1.000
                                                     -6.001     0.000

   4   3p3/2 -3/2  -2  14      -2.38459127        -4284.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256916        -1528.906    -0.264
   4   3p1/2 -1/2   1   5      -2.45754436        -7460.568     0.264
   4   3p3/2  1/2  -2   4      -2.38065106         1347.159     0.398
   4   3p1/2  1/2   1   4      -2.45947110         7643.663    -0.397
   4   3p3/2  3/2  -2   3      -2.37882243         4283.579     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.383
                                      (S)             8.421
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300407      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300967       345275.436     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998786       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999013        23351.216     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093367        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093427        -1182.362    -0.333
   5   2p1/2 -1/2   1   6      -4.01329030        -6010.909     0.333
   5   2p3/2  1/2  -2   3      -3.98093488         1182.474     0.333
   5   2p1/2  1/2   1   3      -4.01328968         6010.793    -0.333
   5   2p3/2  3/2  -2   2      -3.98093549         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856574     -1761353.635    -0.992
   6   1s1/2  1/2  -1   2    -355.64855463      1761353.685     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139514      -154128.586    -0.999
   6   2s1/2  1/2  -1   2     -38.16135785       154128.736     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401133       -25845.847    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399996        -8615.869    -0.333
   6   2p1/2 -1/2   1   5     -31.71697730       -45066.444     0.332
   6   2p3/2  1/2  -2   3     -31.29398859         8614.703     0.333
   6   2p1/2  1/2   1   3     -31.71698856        45067.586    -0.332
   6   2p3/2  3/2  -2   2     -31.29397721        25845.870     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226411       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214374        21258.628     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837844        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833597         -993.870    -0.331
   6   3p1/2 -1/2   1   5      -1.70656552        -5199.630     0.331
   6   3p3/2  1/2  -2   3      -1.65829358          989.474     0.336
   6   3p1/2  1/2   1   3      -1.70660776         5203.994    -0.335
   6   3p3/2  3/2  -2   3      -1.65825126         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610571     -2023733.618    -0.991
   7   1s1/2  1/2  -1   2    -392.05609865      2023733.598     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188367      -180159.206    -0.998
   7   2s1/2  1/2  -1   3     -43.01228956       180156.929     0.998
                                                     -2.277     0.000

   7   2p3/2 -3/2  -2   9     -35.61591313       -30276.158    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601838       -10086.860    -0.333
   7   2p1/2 -1/2   1   5     -36.13641183       -53018.163     0.332
   7   2p3/2  1/2  -2   3     -35.61612366        10097.126     0.332
   7   2p1/2  1/2   1   3     -36.13630882        53008.289    -0.331
   7   2p3/2  3/2  -2   3     -35.61622898        30275.772     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95410293       -25415.303    -1.000
   7   3s1/2  1/2  -1   3      -3.95514393        25416.099     1.000
                                                      0.796    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520871        -3605.874    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554234        -1185.731    -0.348
   7   3p1/2 -1/2   1   5      -2.09745527        -6349.947     0.348
   7   3p3/2  1/2  -2   3      -2.03587961         1219.050     0.318
   7   3p1/2  1/2   1   3      -2.09711677         6316.432    -0.318
   7   3p3/2  3/2  -2   3      -2.03622065         3606.073     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.493
                                      (S)            -1.501
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000193

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22029372     -2312162.942    -0.990
   8   1s1/2  1/2  -1   2    -430.22032487      2312161.895     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147082      -209128.254    -0.998
   8   2s1/2  1/2  -1   3     -48.06789664       209092.479     0.998
                                                    -35.775     0.000

   8   2p3/2 -3/2  -2   9     -40.11686283       -35189.870    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853200       -11651.742    -0.340
   8   2p1/2 -1/2   1   5     -40.75380794       -61957.796     0.339
   8   2p3/2  1/2  -2   3     -40.12020978        11807.982     0.326
   8   2p1/2  1/2   1   3     -40.75216730        61807.689    -0.325
   8   2p3/2  3/2  -2   3     -40.12189630        35183.827     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517248       -29945.698    -1.000
   8   3s1/2  1/2  -1   3      -4.51023639        29961.284     1.000
                                                     15.585    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767177        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196996        -1259.003    -0.486
   8   3p1/2 -1/2   1   5      -2.47481170        -7740.652     0.486
   8   3p3/2  1/2  -2   4      -2.39677164         1725.534     0.149
   8   3p1/2  1/2   1   4      -2.46998756         7270.597    -0.149
   8   3p3/2  3/2  -2   3      -2.40231002         4289.848     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.144
                                      (S)           -21.237
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538508
                  INT       -0.0330538508     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817718
                  INT       -0.0001817718     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049314
                  INT        0.0000049314     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190394346
                  INT       -0.0190394346     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009161666
                  INT       -0.0009161666     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976774
                  INT       -0.0000976774     RAT   1.0000000000
 IT   3  charge   DNS        0.0056491374
                  INT        0.0056491374     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036273290
                  INT       -0.0036273290     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643668
                  INT        0.0000643668     RAT   1.0000000000
 IT   4  charge   DNS        0.0164981392
                  INT        0.0164981392     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035404725
                  INT       -0.0035404725     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137145
                  INT       -0.0000137145     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707341
                  INT       -0.0332707341     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002420849
                  INT       -0.0002420849     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004362
                  INT        0.0000004362     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523858335
                  INT       -0.0523858335     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009363317
                  INT       -0.0009363317     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135383
                  INT        0.0000135383     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486353730
                  INT       -0.0486353730     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001664590
                  INT       -0.0001664590     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000775140
                  INT       -0.0000775140     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346272837
                  INT       -0.0346272837     RAT   1.0000000000
 IT   8  spin     DNS        0.0053823885
                  INT        0.0053823885     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004214916
                  INT       -0.0004214916     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999965155
 <SCF>:     TOTDOSEF    28.9709903983  TOTDOSEFX   28.9709903983

 <CHRDNS>:  TOTNOS       8.9999965155  DQ          -0.0000034845
 <CHRDNS>:  TOTDOS      28.9709903983  TOTDOSX     28.9709903983


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000348 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.69988677


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0628  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6068   -0.7209  -0.0115   0.03571 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6220   3.8951   -0.7300  -0.0121   0.03560 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.96 s      4.60
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3137  -0.0474   0.01192  0.00068     0.35 cor    4.57
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3123  -0.0492   0.01191  0.00066    -4.64 v+c   -0.07
 E_band         2.87466264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.17 s      8.42
  p    2.2752   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0948   4.5978    0.2341  -0.0844  -0.01512  0.00073     0.63 cor    8.38
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2401  -0.0871  -0.01509  0.00071    -6.56 v+c    1.83
 E_band         3.50522780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26221004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9015   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2422  -0.0025  -0.01132  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2571  -0.0045  -0.01168  0.00008    -0.61 v+c   -0.34
 E_band         2.15841160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.71 s     -1.50
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4569   0.0157  -0.01563 -0.00049    -0.19 cor   -1.49
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4738   0.0144  -0.01599 -0.00049     0.53 v+c   -0.96
 E_band         2.80027484 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0020  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7282   0.2126   0.06606 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7430   0.2163   0.06575 -0.00317     9.91 v+c  -11.24
 E_band         3.45154753 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187830 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309043359162     
 <SCF>:   QEL    21.895139186452912     
 <SCF>:   QEL    22.987733520986080     
 <SCF>:   QEL    24.065619690340764     
 <SCF>:   QEL    13.014618509166759     
 <SCF>:   QEL    21.939056113727514     
 <SCF>:   QEL    23.029481453144058     
 <SCF>:   QEL    24.109523529845553     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.8121D-06     B =  7.7496D-06
     rms-error for type  2:  V =  2.3266D-06     B =  9.8542D-06
     rms-error for type  3:  V =  1.6282D-06     B =  2.6402D-05
     rms-error for type  4:  V =  6.4753D-06     B =  2.8158D-05
     rms-error for type  5:  V =  3.1035D-06     B =  3.4416D-06
     rms-error for type  6:  V =  9.7330D-06     B =  1.0006D-05
     rms-error for type  7:  V =  3.8076D-06     B =  1.5329D-05
     rms-error for type  8:  V =  1.3436D-05     B =  6.8282D-06
     iter.  60     average:  V =  1.3436D-05     B =  2.8158D-05

     execution time for last iteration        13.378 sec


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


 *******************************************************************************
  60 ERR 0.134E-04 0.282E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750993     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619712     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130232     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686092
          Ti     2  22   2  p  3/2     -31.263091     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029313     2     2    core     -
          V      3  23   2  s  1/2     -42.984654     2     4    core     -
          V      3  23   2  p  1/2     -36.109013
          V      3  23   2  p  3/2     -35.588721     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203562     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737238
          Cr     4  24   2  p  3/2     -40.103647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161377     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012087     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616071     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097283
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220307     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064683     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752978
          Cr     8  24   2  p  3/2     -40.119379     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722869      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720928       345271.437     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100338       -23336.906    -1.000
   1   2s1/2  1/2  -1   3      -6.75098193        23336.898     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175581        -3543.830    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174737        -1182.052    -0.332
   1   2p1/2 -1/2   1   5      -3.99406078        -6004.338     0.332
   1   2p3/2  1/2  -2   3      -3.96173893         1180.504     0.334
   1   2p1/2  1/2   1   3      -3.99406922         6005.884    -0.334
   1   2p3/2  3/2  -2   3      -3.96173050         3543.832     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    -355.61971551     -1761355.525    -0.992
   2   1s1/2  1/2  -1   2    -355.61970837      1761355.558     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035184      -154129.261    -0.999
   2   2s1/2  1/2  -1   3     -38.13011271       154130.534     0.999
                                                      1.273    -0.000

   2   2p3/2 -3/2  -2  10     -31.26318652       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312267        -8618.760    -0.332
   2   2p1/2 -1/2   1   5     -31.68606035       -45064.949     0.332
   2   2p3/2  1/2  -2   3     -31.26305884         8612.225     0.333
   2   2p1/2  1/2   1   3     -31.68612298        45071.265    -0.332
   2   2p3/2  3/2  -2   3     -31.26299503        25846.579     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823570       -21220.537    -1.000
   2   3s1/2  1/2  -1   3      -3.36754029        21220.320     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633595        -2966.189    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610512        -1000.845    -0.320
   2   3p1/2 -1/2   1   5      -1.68397205        -5174.619     0.320
   2   3p3/2  1/2  -2   3      -1.63587650          977.087     0.346
   2   3p1/2  1/2   1   3      -1.68420106         5198.429    -0.346
   2   3p3/2  3/2  -2   3      -1.63565002         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.081
                                      (S)             1.089
  *********************************************************


          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    -392.02931861     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930792      2023733.359     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98523929      -180154.753    -0.998
   3   2s1/2  1/2  -1   3     -42.98406864       180161.171     0.998
                                                      6.418    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918267       -30275.565    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887453       -10107.083    -0.331
   3   2p1/2 -1/2   1   5     -36.10886306       -52998.998     0.330
   3   2p3/2  1/2  -2   3     -35.58856675        10077.066     0.334
   3   2p1/2  1/2   1   3     -36.10916448        53027.915    -0.333
   3   2p3/2  3/2  -2   3     -35.58825932        30276.650     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317709       -25388.047    -1.000
   3   3s1/2  1/2  -1   3      -3.93013248        25386.061     1.000
                                                     -1.987     0.000

   3   3p3/2 -3/2  -2  14      -2.01561310        -3599.213    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458696        -1252.249    -0.289
   3   3p1/2 -1/2   1   5      -2.07508137        -6268.882     0.289
   3   3p3/2  1/2  -2   4      -2.01359460         1154.007     0.375
   3   3p1/2  1/2   1   4      -2.07607668         6367.580    -0.375
   3   3p3/2  3/2  -2   3      -2.01263288         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.576
                                      (S)             4.601
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000909

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357291     -2312159.044    -0.990
   4   1s1/2  1/2  -1   2    -430.20355016      2312159.474     0.990
                                                      0.430    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029118      -209101.912    -0.998
   4   2s1/2  1/2  -1   3     -48.04776844       209115.908     0.998
                                                     13.996    -0.000

   4   2p3/2 -3/2  -2   9     -40.10463688       -35185.292    -0.998
   4   2p3/2 -1/2  -2   3     -40.10397560       -11759.693    -0.330
   4   2p1/2 -1/2   1   5     -40.73691712       -61853.325     0.329
   4   2p3/2  1/2  -2   3     -40.10331567        11698.239     0.335
   4   2p1/2  1/2   1   3     -40.73756254        61912.380    -0.334
   4   2p3/2  3/2  -2   3     -40.10265709        35187.655     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49164185       -29942.286    -1.000
   4   3s1/2  1/2  -1   3      -4.48570842        29936.283     1.000
                                                     -6.003     0.000

   4   3p3/2 -3/2  -2  14      -2.38459229        -4284.931    -1.000
   4   3p3/2 -1/2  -2   4      -2.38256957        -1528.938    -0.264
   4   3p1/2 -1/2   1   5      -2.45754433        -7460.535     0.264
   4   3p3/2  1/2  -2   4      -2.38065092         1347.139     0.398
   4   3p1/2  1/2   1   4      -2.45947162         7643.684    -0.397
   4   3p3/2  3/2  -2   3      -2.37882179         4283.579     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.385
                                      (S)             8.423
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300383      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300943       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998783       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999010        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093365        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093426        -1182.362    -0.333
   5   2p1/2 -1/2   1   6      -4.01329029        -6010.909     0.333
   5   2p3/2  1/2  -2   3      -3.98093487         1182.474     0.333
   5   2p1/2  1/2   1   3      -4.01328966         6010.792    -0.333
   5   2p3/2  3/2  -2   2      -3.98093547         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856509     -1761353.634    -0.992
   6   1s1/2  1/2  -1   2    -355.64855398      1761353.684     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139523      -154128.585    -0.999
   6   2s1/2  1/2  -1   2     -38.16135784       154128.735     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401134       -25845.846    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399994        -8615.870    -0.333
   6   2p1/2 -1/2   1   5     -31.71697725       -45066.442     0.332
   6   2p3/2  1/2  -2   3     -31.29398854         8614.702     0.333
   6   2p1/2  1/2   1   3     -31.71698853        45067.586    -0.332
   6   2p3/2  3/2  -2   2     -31.29397715        25845.870     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226452       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214388        21258.629     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837884        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833628         -993.875    -0.331
   6   3p1/2 -1/2   1   5      -1.70656573        -5199.625     0.331
   6   3p3/2  1/2  -2   3      -1.65829379          989.469     0.336
   6   3p1/2  1/2   1   3      -1.70660806         5203.999    -0.335
   6   3p3/2  3/2  -2   3      -1.65825138         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000222

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610493     -2023733.617    -0.991
   7   1s1/2  1/2  -1   2    -392.05609786      2023733.597     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188271      -180159.210    -0.998
   7   2s1/2  1/2  -1   3     -43.01229032       180156.923     0.998
                                                     -2.286     0.000

   7   2p3/2 -3/2  -2   9     -35.61591228       -30276.159    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601797       -10086.838    -0.333
   7   2p1/2 -1/2   1   5     -36.13641186       -53018.184     0.332
   7   2p3/2  1/2  -2   3     -35.61612371        10097.148     0.332
   7   2p1/2  1/2   1   3     -36.13630842        53008.267    -0.331
   7   2p3/2  3/2  -2   3     -35.61622948        30275.770     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95410091       -25415.302    -1.000
   7   3s1/2  1/2  -1   3      -3.95514637        25416.101     1.000
                                                      0.799    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520673        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554177        -1185.662    -0.348
   7   3p1/2 -1/2   1   5      -2.09745622        -6350.016     0.348
   7   3p3/2  1/2  -2   3      -2.03588050         1219.125     0.318
   7   3p1/2  1/2   1   3      -2.09711627         6316.356    -0.318
   7   3p3/2  3/2  -2   3      -2.03622302         3606.073     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.500
                                      (S)            -1.508
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000194

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22029172     -2312162.940    -0.990
   8   1s1/2  1/2  -1   2    -430.22032288      2312161.893     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147022      -209128.251    -0.998
   8   2s1/2  1/2  -1   3     -48.06789601       209092.476     0.998
                                                    -35.775     0.000

   8   2p3/2 -3/2  -2   9     -40.11686206       -35189.869    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853122       -11651.742    -0.340
   8   2p1/2 -1/2   1   5     -40.75380714       -61957.794     0.339
   8   2p3/2  1/2  -2   3     -40.12020899        11807.982     0.326
   8   2p1/2  1/2   1   3     -40.75216650        61807.688    -0.325
   8   2p3/2  3/2  -2   3     -40.12189551        35183.827     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517271       -29945.699    -1.000
   8   3s1/2  1/2  -1   3      -4.51023658        29961.284     1.000
                                                     15.585    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767197        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197015        -1259.003    -0.486
   8   3p1/2 -1/2   1   5      -2.47481187        -7740.652     0.486
   8   3p3/2  1/2  -2   4      -2.39677182         1725.533     0.149
   8   3p1/2  1/2   1   4      -2.46998775         7270.598    -0.149
   8   3p3/2  3/2  -2   3      -2.40231019         4289.848     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.145
                                      (S)           -21.237
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330539091
                  INT       -0.0330539091     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001818284
                  INT       -0.0001818284     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049331
                  INT        0.0000049331     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190390858
                  INT       -0.0190390858     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009160565
                  INT       -0.0009160565     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977017
                  INT       -0.0000977017     RAT   1.0000000000
 IT   3  charge   DNS        0.0056492190
                  INT        0.0056492190     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036280793
                  INT       -0.0036280793     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000643823
                  INT        0.0000643823     RAT   1.0000000000
 IT   4  charge   DNS        0.0164979064
                  INT        0.0164979064     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035412597
                  INT       -0.0035412597     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137218
                  INT       -0.0000137218     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707620
                  INT       -0.0332707620     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002421360
                  INT       -0.0002421360     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004369
                  INT        0.0000004369     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523859667
                  INT       -0.0523859667     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009365894
                  INT       -0.0009365894     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135521
                  INT        0.0000135521     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486355445
                  INT       -0.0486355445     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001658925
                  INT       -0.0001658925     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000775818
                  INT       -0.0000775818     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346274709
                  INT       -0.0346274709     RAT   1.0000000000
 IT   8  spin     DNS        0.0053825846
                  INT        0.0053825846     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004215289
                  INT       -0.0004215289     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000042293
 <SCF>:     TOTDOSEF    28.9709137925  TOTDOSEFX   28.9709137925

 <CHRDNS>:  TOTNOS       9.0000042293  DQ           0.0000042293
 <CHRDNS>:  TOTDOS      28.9709137925  TOTDOSX     28.9709137925


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000423 els.
 E_F CORRECTION     -0.00000015
 NEW FERMI ENERGY    0.69988663


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0628  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5687   2.6068   -0.7210  -0.0115   0.03571 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6219   3.8951   -0.7302  -0.0121   0.03560 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.96 s      4.60
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3138  -0.0474   0.01192  0.00068     0.35 cor    4.58
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9723   4.9877   -0.3123  -0.0493   0.01191  0.00066    -4.64 v+c   -0.07
 E_band         2.87466218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.17 s      8.42
  p    2.2751   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0947   4.5978    0.2341  -0.0844  -0.01513  0.00073     0.63 cor    8.39
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8569   6.0656    0.2401  -0.0871  -0.01510  0.00071    -6.56 v+c    1.83
 E_band         3.50522704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.14 s      0.04
  p    1.4087   1.5386    0.0193  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0021   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26220956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9014   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3491   2.5898    0.2422  -0.0025  -0.01133  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2572  -0.0045  -0.01168  0.00008    -0.61 v+c   -0.34
 E_band         2.15841143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.71 s     -1.51
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3549   3.5850    0.4571   0.0157  -0.01563 -0.00049    -0.19 cor   -1.50
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4740   0.0144  -0.01599 -0.00049     0.54 v+c   -0.96
 E_band         2.80027440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0020  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0091   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7283   0.2126   0.06606 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7431   0.2163   0.06575 -0.00317     9.91 v+c  -11.24
 E_band         3.45154680 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0170           -0.00054
 E_band         4.88187738 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308653693461     
 <SCF>:   QEL    21.895139645224337     
 <SCF>:   QEL    22.987733668436533     
 <SCF>:   QEL    24.065619569367247     
 <SCF>:   QEL    13.014618139054928     
 <SCF>:   QEL    21.939056613104185     
 <SCF>:   QEL    23.029481556395766     
 <SCF>:   QEL    24.109523176212782     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  7.6162D-06     B =  7.4888D-06
     rms-error for type  2:  V =  9.8360D-06     B =  9.6265D-06
     rms-error for type  3:  V =  3.2973D-06     B =  2.5449D-05
     rms-error for type  4:  V =  7.8779D-06     B =  2.8633D-05
     rms-error for type  5:  V =  6.4630D-06     B =  3.2965D-06
     rms-error for type  6:  V =  3.9946D-06     B =  1.0873D-05
     rms-error for type  7:  V =  3.4651D-06     B =  1.1146D-05
     rms-error for type  8:  V =  6.8605D-06     B =  6.4570D-06
     iter.  61     average:  V =  9.8360D-06     B =  2.8633D-05

     execution time for last iteration        13.377 sec


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


 *******************************************************************************
  61 ERR 0.984E-05 0.286E-04 EF  0.69989 -0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750993     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619713     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130233     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686092
          Ti     2  22   2  p  3/2     -31.263092     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684084
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029314     2     2    core     -
          V      3  23   2  s  1/2     -42.984654     2     4    core     -
          V      3  23   2  p  1/2     -36.109014
          V      3  23   2  p  3/2     -35.588721     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203562     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737238
          Cr     4  24   2  p  3/2     -40.103647     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012086     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616071     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220307     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064683     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752978
          Cr     8  24   2  p  3/2     -40.119378     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722825      -345271.421    -0.997
   1   1s1/2  1/2  -1   2    -109.38720886       345271.436     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100323       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098181        23336.898     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175568        -3543.830    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174725        -1182.051    -0.332
   1   2p1/2 -1/2   1   5      -3.99406067        -6004.339     0.332
   1   2p3/2  1/2  -2   3      -3.96173882         1180.505     0.334
   1   2p1/2  1/2   1   3      -3.99406910         6005.883    -0.334
   1   2p3/2  3/2  -2   3      -3.96173040         3543.832     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    -355.61971695     -1761355.526    -0.992
   2   1s1/2  1/2  -1   2    -355.61970982      1761355.559     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035255      -154129.262    -0.999
   2   2s1/2  1/2  -1   3     -38.13011327       154130.536     0.999
                                                      1.274    -0.000

   2   2p3/2 -3/2  -2  10     -31.26318730       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312342        -8618.762    -0.332
   2   2p1/2 -1/2   1   5     -31.68606107       -45064.948     0.332
   2   2p3/2  1/2  -2   3     -31.26305955         8612.224     0.333
   2   2p1/2  1/2   1   3     -31.68612374        45071.267    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.579     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823604       -21220.538    -1.000
   2   3s1/2  1/2  -1   3      -3.36754019        21220.321     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633627        -2966.189    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610529        -1000.853    -0.320
   2   3p1/2 -1/2   1   5      -1.68397208        -5174.611     0.320
   2   3p3/2  1/2  -2   3      -1.63587652          977.080     0.346
   2   3p1/2  1/2   1   3      -1.68420123         5198.436    -0.346
   2   3p3/2  3/2  -2   3      -1.63564989         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.082
                                      (S)             1.090
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000520

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02931943     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02930875      2023733.360     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98523987      -180154.752    -0.998
   3   2s1/2  1/2  -1   3     -42.98406842       180161.174     0.998
                                                      6.422    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918323       -30275.564    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887488       -10107.094    -0.331
   3   2p1/2 -1/2   1   5     -36.10886322       -52998.989     0.330
   3   2p3/2  1/2  -2   3     -35.58856689        10077.056     0.334
   3   2p1/2  1/2   1   3     -36.10916484        53027.925    -0.333
   3   2p3/2  3/2  -2   3     -35.58825926        30276.651     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317813       -25388.048    -1.000
   3   3s1/2  1/2  -1   3      -3.93013145        25386.060     1.000
                                                     -1.988     0.000

   3   3p3/2 -3/2  -2  14      -2.01561412        -3599.213    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458727        -1252.288    -0.289
   3   3p1/2 -1/2   1   5      -2.07508109        -6268.844     0.289
   3   3p3/2  1/2  -2   4      -2.01359423         1153.978     0.375
   3   3p1/2  1/2   1   4      -2.07607707         6367.609    -0.375
   3   3p3/2  3/2  -2   3      -2.01263188         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.579
                                      (S)             4.604
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000909

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357346     -2312159.045    -0.990
   4   1s1/2  1/2  -1   2    -430.20355071      2312159.475     0.990
                                                      0.431    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029182      -209101.908    -0.998
   4   2s1/2  1/2  -1   3     -48.04776759       209115.913     0.998
                                                     14.004    -0.000

   4   2p3/2 -3/2  -2   9     -40.10463742       -35185.292    -0.998
   4   2p3/2 -1/2  -2   3     -40.10397575       -11759.711    -0.330
   4   2p1/2 -1/2   1   5     -40.73691689       -61853.307     0.329
   4   2p3/2  1/2  -2   3     -40.10331543        11698.221     0.335
   4   2p1/2  1/2   1   3     -40.73756269        61912.398    -0.334
   4   2p3/2  3/2  -2   3     -40.10265645        35187.656     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49164357       -29942.288    -1.000
   4   3s1/2  1/2  -1   3      -4.48570671        29936.281     1.000
                                                     -6.008     0.000

   4   3p3/2 -3/2  -2  14      -2.38459394        -4284.932    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257001        -1529.001    -0.264
   4   3p1/2 -1/2   1   5      -2.45754389        -7460.471     0.264
   4   3p3/2  1/2  -2   4      -2.38065027         1347.098     0.398
   4   3p1/2  1/2   1   4      -2.45947228         7643.725    -0.397
   4   3p3/2  3/2  -2   3      -2.37882014         4283.579     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.389
                                      (S)             8.427
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000701

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300295      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300858       345275.434     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998745       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76998975        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093328        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093390        -1182.361    -0.333
   5   2p1/2 -1/2   1   6      -4.01328994        -6010.910     0.333
   5   2p3/2  1/2  -2   3      -3.98093452         1182.475     0.333
   5   2p1/2  1/2   1   3      -4.01328931         6010.791    -0.333
   5   2p3/2  3/2  -2   2      -3.98093514         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856495     -1761353.633    -0.992
   6   1s1/2  1/2  -1   2    -355.64855384      1761353.684     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139508      -154128.585    -0.999
   6   2s1/2  1/2  -1   2     -38.16135780       154128.734     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401119       -25845.846    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399982        -8615.869    -0.333
   6   2p1/2 -1/2   1   5     -31.71697716       -45066.443     0.332
   6   2p3/2  1/2  -2   3     -31.29398845         8614.703     0.333
   6   2p1/2  1/2   1   3     -31.71698841        45067.585    -0.332
   6   2p3/2  3/2  -2   2     -31.29397709        25845.870     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226440       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214407        21258.629     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837871        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833626         -993.870    -0.331
   6   3p1/2 -1/2   1   5      -1.70656582        -5199.630     0.331
   6   3p3/2  1/2  -2   3      -1.65829387          989.475     0.336
   6   3p1/2  1/2   1   3      -1.70660804         5203.994    -0.335
   6   3p3/2  3/2  -2   3      -1.65825156         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000222

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610456     -2023733.617    -0.991
   7   1s1/2  1/2  -1   2    -392.05609749      2023733.597     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188180      -180159.212    -0.998
   7   2s1/2  1/2  -1   3     -43.01229049       180156.920     0.998
                                                     -2.292     0.000

   7   2p3/2 -3/2  -2   9     -35.61591149       -30276.159    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601746       -10086.824    -0.333
   7   2p1/2 -1/2   1   5     -36.13641163       -53018.197     0.332
   7   2p3/2  1/2  -2   3     -35.61612348        10097.162     0.332
   7   2p1/2  1/2   1   3     -36.13630791        53008.254    -0.331
   7   2p3/2  3/2  -2   3     -35.61622954        30275.770     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409948       -25415.301    -1.000
   7   3s1/2  1/2  -1   3      -3.95514775        25416.102     1.000
                                                      0.801    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520534        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554128        -1185.619    -0.348
   7   3p1/2 -1/2   1   5      -2.09745668        -6350.059     0.348
   7   3p3/2  1/2  -2   3      -2.03588091         1219.172     0.318
   7   3p1/2  1/2   1   3      -2.09711581         6316.309    -0.318
   7   3p3/2  3/2  -2   3      -2.03622437         3606.073     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.504
                                      (S)            -1.512
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000194

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22029177     -2312162.941    -0.990
   8   1s1/2  1/2  -1   2    -430.22032293      2312161.893     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147006      -209128.250    -0.998
   8   2s1/2  1/2  -1   3     -48.06789572       209092.476     0.998
                                                    -35.774     0.000

   8   2p3/2 -3/2  -2   9     -40.11686190       -35189.869    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853102       -11651.743    -0.340
   8   2p1/2 -1/2   1   5     -40.75380691       -61957.793     0.339
   8   2p3/2  1/2  -2   3     -40.12020876        11807.980     0.326
   8   2p1/2  1/2   1   3     -40.75216630        61807.689    -0.325
   8   2p3/2  3/2  -2   3     -40.12189524        35183.827     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517288       -29945.700    -1.000
   8   3s1/2  1/2  -1   3      -4.51023648        29961.284     1.000
                                                     15.584    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767211        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197023        -1259.005    -0.486
   8   3p1/2 -1/2   1   5      -2.47481185        -7740.650     0.486
   8   3p3/2  1/2  -2   4      -2.39677183         1725.527     0.149
   8   3p1/2  1/2   1   4      -2.46998779         7270.604    -0.149
   8   3p3/2  3/2  -2   3      -2.40231010         4289.848     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.145
                                      (S)           -21.237
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538657
                  INT       -0.0330538657     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001818431
                  INT       -0.0001818431     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049338
                  INT        0.0000049338     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190393031
                  INT       -0.0190393031     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009160959
                  INT       -0.0009160959     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977000
                  INT       -0.0000977000     RAT   1.0000000000
 IT   3  charge   DNS        0.0056492380
                  INT        0.0056492380     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036289168
                  INT       -0.0036289168     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000644163
                  INT        0.0000644163     RAT   1.0000000000
 IT   4  charge   DNS        0.0164979904
                  INT        0.0164979904     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035419451
                  INT       -0.0035419451     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137316
                  INT       -0.0000137316     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707391
                  INT       -0.0332707391     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002421653
                  INT       -0.0002421653     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004381
                  INT        0.0000004381     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859154
                  INT       -0.0523859154     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009366636
                  INT       -0.0009366636     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135695
                  INT        0.0000135695     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486353934
                  INT       -0.0486353934     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001652493
                  INT       -0.0001652493     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000776210
                  INT       -0.0000776210     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346272343
                  INT       -0.0346272343     RAT   1.0000000000
 IT   8  spin     DNS        0.0053832487
                  INT        0.0053832487     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004215504
                  INT       -0.0004215504     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003302
 <SCF>:     TOTDOSEF    28.9709628469  TOTDOSEFX   28.9709628469

 <CHRDNS>:  TOTNOS       9.0000003302  DQ           0.0000003302
 <CHRDNS>:  TOTDOS      28.9709628469  TOTDOSX     28.9709628469


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000033 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69988661


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0628  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6068   -0.7212  -0.0115   0.03572 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6220   3.8951   -0.7303  -0.0121   0.03561 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.97 s      4.60
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3138  -0.0475   0.01191  0.00068     0.35 cor    4.58
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3124  -0.0493   0.01190  0.00066    -4.65 v+c   -0.07
 E_band         2.87466210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.17 s      8.43
  p    2.2751   0.7668   -0.0022  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0947   4.5978    0.2342  -0.0845  -0.01514  0.00073     0.63 cor    8.39
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8569   6.0656    0.2402  -0.0872  -0.01511  0.00071    -6.56 v+c    1.83
 E_band         3.50522693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0021   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26220944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9015   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2423  -0.0025  -0.01133  0.00007     0.02 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2573  -0.0045  -0.01169  0.00008    -0.61 v+c   -0.34
 E_band         2.15841147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.71 s     -1.51
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4573   0.0158  -0.01564 -0.00049    -0.19 cor   -1.50
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4742   0.0145  -0.01600 -0.00049     0.54 v+c   -0.96
 E_band         2.80027451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0020  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0092   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7285   0.2126   0.06605 -0.00315    -2.11 cor  -21.14
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7433   0.2163   0.06574 -0.00317     9.91 v+c  -11.24
 E_band         3.45154676 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187733 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308524146361     
 <SCF>:   QEL    21.895139111447325     
 <SCF>:   QEL    22.987733528753107     
 <SCF>:   QEL    24.065619745364831     
 <SCF>:   QEL    13.014617773111709     
 <SCF>:   QEL    21.939056743436840     
 <SCF>:   QEL    23.029481833684542     
 <SCF>:   QEL    24.109522996969364     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  7.0746D-06     B =  6.5761D-06
     rms-error for type  2:  V =  2.8911D-06     B =  7.9072D-06
     rms-error for type  3:  V =  3.1896D-06     B =  2.3368D-05
     rms-error for type  4:  V =  6.0499D-06     B =  2.8952D-05
     rms-error for type  5:  V =  1.0979D-05     B =  2.7893D-06
     rms-error for type  6:  V =  2.9821D-06     B =  1.0514D-05
     rms-error for type  7:  V =  6.5225D-07     B =  9.0594D-06
     rms-error for type  8:  V =  3.6311D-06     B =  5.3329D-06
     iter.  62     average:  V =  1.0979D-05     B =  2.8952D-05

     execution time for last iteration        13.368 sec


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


 *******************************************************************************
  62 ERR 0.110E-04 0.290E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619717     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130235     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686094
          Ti     2  22   2  p  3/2     -31.263094     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109015
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203567     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737241
          Cr     4  24   2  p  3/2     -40.103649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161377     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293995     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012086     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616071     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220311     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064684     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752979
          Cr     8  24   2  p  3/2     -40.119380     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722842      -345271.421    -0.997
   1   1s1/2  1/2  -1   2    -109.38720905       345271.436     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100313       -23336.907    -1.000
   1   2s1/2  1/2  -1   3      -6.75098174        23336.899     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175560        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174718        -1182.050    -0.332
   1   2p1/2 -1/2   1   5      -3.99406062        -6004.340     0.332
   1   2p3/2  1/2  -2   3      -3.96173876         1180.506     0.334
   1   2p1/2  1/2   1   3      -3.99406903         6005.882    -0.334
   1   2p3/2  3/2  -2   3      -3.96173035         3543.832     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    -355.61972093     -1761355.529    -0.992
   2   1s1/2  1/2  -1   2    -355.61971380      1761355.562     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035439      -154129.266    -0.999
   2   2s1/2  1/2  -1   3     -38.13011495       154130.540     0.999
                                                      1.275    -0.000

   2   2p3/2 -3/2  -2  10     -31.26318937       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312545        -8618.764    -0.332
   2   2p1/2 -1/2   1   5     -31.68606308       -45064.947     0.332
   2   2p3/2  1/2  -2   3     -31.26306154         8612.222     0.333
   2   2p1/2  1/2   1   3     -31.68612578        45071.271    -0.332
   2   2p3/2  3/2  -2   3     -31.26299765        25846.580     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823644       -21220.540    -1.000
   2   3s1/2  1/2  -1   3      -3.36754010        21220.323     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633663        -2966.189    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610549        -1000.862    -0.320
   2   3p1/2 -1/2   1   5      -1.68397213        -5174.603     0.320
   2   3p3/2  1/2  -2   3      -1.63587656          977.072     0.346
   2   3p1/2  1/2   1   3      -1.68420145         5198.445    -0.346
   2   3p3/2  3/2  -2   3      -1.63564977         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.083
                                      (S)             1.091
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000520

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932271     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931203      2023733.362     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524147      -180154.754    -0.998
   3   2s1/2  1/2  -1   3     -42.98406942       180161.180     0.998
                                                      6.426    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918499       -30275.565    -0.998
   3   2p3/2 -1/2  -2   3     -35.58887648       -10107.101    -0.331
   3   2p1/2 -1/2   1   5     -36.10886468       -52998.983     0.330
   3   2p3/2  1/2  -2   3     -35.58856834        10077.049     0.334
   3   2p1/2  1/2   1   3     -36.10916646        53027.934    -0.333
   3   2p3/2  3/2  -2   3     -35.58826055        30276.652     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93317892       -25388.050    -1.000
   3   3s1/2  1/2  -1   3      -3.93013070        25386.061     1.000
                                                     -1.990     0.000

   3   3p3/2 -3/2  -2  14      -2.01561488        -3599.214    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458749        -1252.316    -0.289
   3   3p1/2 -1/2   1   5      -2.07508088        -6268.816     0.289
   3   3p3/2  1/2  -2   4      -2.01359396         1153.957     0.375
   3   3p1/2  1/2   1   4      -2.07607737         6367.631    -0.375
   3   3p3/2  3/2  -2   3      -2.01263114         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.581
                                      (S)             4.606
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000910

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357819     -2312159.049    -0.990
   4   1s1/2  1/2  -1   2    -430.20355543      2312159.480     0.990
                                                      0.431    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029421      -209101.911    -0.998
   4   2s1/2  1/2  -1   3     -48.04776864       209115.922     0.998
                                                     14.012    -0.000

   4   2p3/2 -3/2  -2   9     -40.10464000       -35185.293    -0.998
   4   2p3/2 -1/2  -2   3     -40.10397798       -11759.728    -0.330
   4   2p1/2 -1/2   1   5     -40.73691881       -61853.294     0.329
   4   2p3/2  1/2  -2   3     -40.10331732        11698.205     0.335
   4   2p1/2  1/2   1   3     -40.73756495        61912.416    -0.334
   4   2p3/2  3/2  -2   3     -40.10265799        35187.658     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49164510       -29942.292    -1.000
   4   3s1/2  1/2  -1   3      -4.48570517        29936.280     1.000
                                                     -6.012     0.000

   4   3p3/2 -3/2  -2  14      -2.38459542        -4284.932    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257040        -1529.058    -0.264
   4   3p1/2 -1/2   1   5      -2.45754351        -7460.414     0.264
   4   3p3/2  1/2  -2   4      -2.38064968         1347.061     0.398
   4   3p1/2  1/2   1   4      -2.45947288         7643.763    -0.397
   4   3p3/2  3/2  -2   3      -2.37881867         4283.578     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.393
                                      (S)             8.431
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000702

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300270      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300835       345275.434     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998741       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76998974        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093323        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093386        -1182.360    -0.333
   5   2p1/2 -1/2   1   6      -4.01328991        -6010.911     0.333
   5   2p3/2  1/2  -2   3      -3.98093449         1182.476     0.333
   5   2p1/2  1/2   1   3      -4.01328926         6010.790    -0.333
   5   2p3/2  3/2  -2   2      -3.98093512         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856644     -1761353.635    -0.992
   6   1s1/2  1/2  -1   2    -355.64855532      1761353.685     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139535      -154128.587    -0.999
   6   2s1/2  1/2  -1   2     -38.16135828       154128.736     0.999
                                                      0.149    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401160       -25845.847    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400029        -8615.866    -0.333
   6   2p1/2 -1/2   1   5     -31.71697769       -45066.447     0.332
   6   2p3/2  1/2  -2   3     -31.29398898         8614.706     0.333
   6   2p1/2  1/2   1   3     -31.71698889        45067.583    -0.332
   6   2p3/2  3/2  -2   2     -31.29397766        25845.870     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226405       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214435        21258.629     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837838        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833613         -993.859    -0.331
   6   3p1/2 -1/2   1   5      -1.70656589        -5199.641     0.331
   6   3p3/2  1/2  -2   3      -1.65829395          989.485     0.336
   6   3p1/2  1/2   1   3      -1.70660791         5203.984    -0.335
   6   3p3/2  3/2  -2   3      -1.65825184         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610602     -2023733.619    -0.991
   7   1s1/2  1/2  -1   2    -392.05609895      2023733.598     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188212      -180159.214    -0.998
   7   2s1/2  1/2  -1   3     -43.01229074       180156.922     0.998
                                                     -2.292     0.000

   7   2p3/2 -3/2  -2   9     -35.61591193       -30276.160    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601788       -10086.825    -0.333
   7   2p1/2 -1/2   1   5     -36.13641205       -53018.197     0.332
   7   2p3/2  1/2  -2   3     -35.61612388        10097.161     0.332
   7   2p1/2  1/2   1   3     -36.13630834        53008.256    -0.331
   7   2p3/2  3/2  -2   3     -35.61622992        30275.770     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409949       -25415.301    -1.000
   7   3s1/2  1/2  -1   3      -3.95514759        25416.101     1.000
                                                      0.801    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520536        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554125        -1185.622    -0.348
   7   3p1/2 -1/2   1   5      -2.09745660        -6350.056     0.348
   7   3p3/2  1/2  -2   3      -2.03588083         1219.169     0.318
   7   3p1/2  1/2   1   3      -2.09711578         6316.311    -0.318
   7   3p3/2  3/2  -2   3      -2.03622423         3606.073     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.504
                                      (S)            -1.512
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000194

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22029583     -2312162.945    -0.990
   8   1s1/2  1/2  -1   2    -430.22032699      2312161.898     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147147      -209128.255    -0.998
   8   2s1/2  1/2  -1   3     -48.06789705       209092.482     0.998
                                                    -35.774     0.000

   8   2p3/2 -3/2  -2   9     -40.11686360       -35189.870    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853271       -11651.745    -0.340
   8   2p1/2 -1/2   1   5     -40.75380860       -61957.794     0.339
   8   2p3/2  1/2  -2   3     -40.12021043        11807.979     0.326
   8   2p1/2  1/2   1   3     -40.75216801        61807.693    -0.325
   8   2p3/2  3/2  -2   3     -40.12189688        35183.828     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517296       -29945.702    -1.000
   8   3s1/2  1/2  -1   3      -4.51023643        29961.285     1.000
                                                     15.583    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767217        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197026        -1259.006    -0.486
   8   3p1/2 -1/2   1   5      -2.47481183        -7740.650     0.486
   8   3p3/2  1/2  -2   4      -2.39677183         1725.525     0.149
   8   3p1/2  1/2   1   4      -2.46998781         7270.607    -0.149
   8   3p3/2  3/2  -2   3      -2.40231005         4289.848     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.145
                                      (S)           -21.238
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538512
                  INT       -0.0330538512     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001818104
                  INT       -0.0001818104     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049334
                  INT        0.0000049334     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190393644
                  INT       -0.0190393644     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009163143
                  INT       -0.0009163143     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976747
                  INT       -0.0000976747     RAT   1.0000000000
 IT   3  charge   DNS        0.0056492640
                  INT        0.0056492640     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036294140
                  INT       -0.0036294140     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000644481
                  INT        0.0000644481     RAT   1.0000000000
 IT   4  charge   DNS        0.0164979989
                  INT        0.0164979989     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035421808
                  INT       -0.0035421808     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137398
                  INT       -0.0000137398     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707310
                  INT       -0.0332707310     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002421634
                  INT       -0.0002421634     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004392
                  INT        0.0000004392     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523858974
                  INT       -0.0523858974     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009365381
                  INT       -0.0009365381     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000135790
                  INT        0.0000135790     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486353454
                  INT       -0.0486353454     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001648737
                  INT       -0.0001648737     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000776179
                  INT       -0.0000776179     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346271367
                  INT       -0.0346271367     RAT   1.0000000000
 IT   8  spin     DNS        0.0053840368
                  INT        0.0053840368     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004215569
                  INT       -0.0004215569     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999987298
 <SCF>:     TOTDOSEF    28.9709738285  TOTDOSEFX   28.9709738285

 <CHRDNS>:  TOTNOS       8.9999987298  DQ          -0.0000012702
 <CHRDNS>:  TOTDOS      28.9709738285  TOTDOSX     28.9709738285


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000127 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69988666


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0192  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0074   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0628  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6068   -0.7213  -0.0115   0.03572 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6220   3.8951   -0.7304  -0.0121   0.03561 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.97 s      4.61
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3138  -0.0475   0.01191  0.00068     0.35 cor    4.58
  f    0.3562   0.0633    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3123  -0.0493   0.01190  0.00066    -4.65 v+c   -0.07
 E_band         2.87466232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.17 s      8.43
  p    2.2752   0.7668   -0.0021  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0947   4.5978    0.2344  -0.0845  -0.01516  0.00073     0.63 cor    8.39
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8569   6.0656    0.2404  -0.0872  -0.01513  0.00071    -6.56 v+c    1.83
 E_band         3.50522697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0020   0.00079 -0.00000     1.17 v+c    1.21
 E_band         1.26220959 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9015   0.7294    0.0096  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2424  -0.0025  -0.01133  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2574  -0.0045  -0.01169  0.00008    -0.61 v+c   -0.34
 E_band         2.15841165 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.71 s     -1.51
  p    1.8147   0.7871    0.0115  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4574   0.0158  -0.01564 -0.00049    -0.19 cor   -1.50
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4743   0.0145  -0.01600 -0.00049     0.54 v+c   -0.96
 E_band         2.80027476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0092   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7285   0.2126   0.06605 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6531   6.1095    0.7433   0.2163   0.06575 -0.00317     9.91 v+c  -11.23
 E_band         3.45154683 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187761 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308466733018     
 <SCF>:   QEL    21.895139076419738     
 <SCF>:   QEL    22.987733535082285     
 <SCF>:   QEL    24.065619734935293     
 <SCF>:   QEL    13.014617922747398     
 <SCF>:   QEL    21.939056821217818     
 <SCF>:   QEL    23.029482054989472     
 <SCF>:   QEL    24.109522666253742     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  6.3952D-06     B =  5.7800D-06
     rms-error for type  2:  V =  2.6357D-06     B =  6.2691D-06
     rms-error for type  3:  V =  3.1529D-06     B =  2.1649D-05
     rms-error for type  4:  V =  4.9201D-06     B =  2.8567D-05
     rms-error for type  5:  V =  9.5107D-06     B =  2.4482D-06
     rms-error for type  6:  V =  2.6039D-06     B =  9.2905D-06
     rms-error for type  7:  V =  3.0425D-06     B =  9.9276D-06
     rms-error for type  8:  V =  2.3757D-06     B =  4.8660D-06
     iter.  63     average:  V =  9.5107D-06     B =  2.8567D-05

     execution time for last iteration        13.370 sec


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


 *******************************************************************************
  63 ERR 0.951E-05 0.286E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029325     2     2    core     -
          V      3  23   2  s  1/2     -42.984658     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588726     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203578     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049035     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737245
          Cr     4  24   2  p  3/2     -40.103654     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716984
          Ti     6  22   2  p  3/2     -31.293996     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012087     2     4    core     -
          V      7  23   2  p  1/2     -36.136361
          V      7  23   2  p  3/2     -35.616072     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220321     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064687     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752983
          Cr     8  24   2  p  3/2     -40.119384     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722875      -345271.421    -0.997
   1   1s1/2  1/2  -1   2    -109.38720942       345271.436     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100277       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098141        23336.900     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175529        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174688        -1182.049    -0.333
   1   2p1/2 -1/2   1   5      -3.99406034        -6004.342     0.332
   1   2p3/2  1/2  -2   3      -3.96173848         1180.508     0.334
   1   2p1/2  1/2   1   3      -3.99406874         6005.881    -0.334
   1   2p3/2  3/2  -2   3      -3.96173009         3543.832     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    -355.61973012     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972300      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035845      -154129.275    -0.999
   2   2s1/2  1/2  -1   3     -38.13011868       154130.552     0.999
                                                      1.277    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319399       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312998        -8618.769    -0.332
   2   2p1/2 -1/2   1   5     -31.68606756       -45064.947     0.332
   2   2p3/2  1/2  -2   3     -31.26306598         8612.218     0.333
   2   2p1/2  1/2   1   3     -31.68613035        45071.279    -0.332
   2   2p3/2  3/2  -2   3     -31.26300201        25846.583     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823712       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753980        21220.327     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633723        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610576        -1000.880    -0.320
   2   3p1/2 -1/2   1   5      -1.68397211        -5174.587     0.320
   2   3p3/2  1/2  -2   3      -1.63587651          977.056     0.346
   2   3p1/2  1/2   1   3      -1.68420175         5198.462    -0.346
   2   3p3/2  3/2  -2   3      -1.63564941         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.084
                                      (S)             1.092
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000521

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933035     -2023733.199    -0.991
   3   1s1/2  1/2  -1   2    -392.02931968      2023733.369     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524515      -180154.759    -0.998
   3   2s1/2  1/2  -1   3     -42.98407150       180161.193     0.998
                                                      6.435    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918904       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888012       -10107.123    -0.331
   3   2p1/2 -1/2   1   5     -36.10886795       -52998.967     0.330
   3   2p3/2  1/2  -2   3     -35.58857155        10077.030     0.334
   3   2p1/2  1/2   1   3     -36.10917013        53027.957    -0.333
   3   2p3/2  3/2  -2   3     -35.58826335        30276.655     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318089       -25388.055    -1.000
   3   3s1/2  1/2  -1   3      -3.93012851        25386.062     1.000
                                                     -1.993     0.000

   3   3p3/2 -3/2  -2  14      -2.01561678        -3599.215    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458796        -1252.392    -0.289
   3   3p1/2 -1/2   1   5      -2.07508018        -6268.740     0.289
   3   3p3/2  1/2  -2   4      -2.01359307         1153.899     0.375
   3   3p1/2  1/2   1   4      -2.07607802         6367.690    -0.375
   3   3p3/2  3/2  -2   3      -2.01262899         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.587
                                      (S)             4.612
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000911

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358956     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20356679      2312159.491     0.990
                                                      0.431    -0.000

   4   2s1/2 -1/2  -1   7     -48.05029990      -209101.916    -0.998
   4   2s1/2  1/2  -1   3     -48.04777097       209115.946     0.998
                                                     14.030    -0.000

   4   2p3/2 -3/2  -2   9     -40.10464616       -35185.294    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398327       -11759.770    -0.330
   4   2p1/2 -1/2   1   5     -40.73692331       -61853.260     0.329
   4   2p3/2  1/2  -2   3     -40.10332173        11698.166     0.335
   4   2p1/2  1/2   1   3     -40.73757031        61912.460    -0.334
   4   2p3/2  3/2  -2   3     -40.10266153        35187.663     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49164884       -29942.300    -1.000
   4   3s1/2  1/2  -1   3      -4.48570117        29936.279     1.000
                                                     -6.021     0.000

   4   3p3/2 -3/2  -2  14      -2.38459905        -4284.934    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257127        -1529.203    -0.264
   4   3p1/2 -1/2   1   5      -2.45754241        -7460.270     0.263
   4   3p3/2  1/2  -2   4      -2.38064808         1346.969     0.398
   4   3p1/2  1/2   1   4      -2.45947428         7643.858    -0.398
   4   3p3/2  3/2  -2   3      -2.37881481         4283.578     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.403
                                      (S)             8.441
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000702

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300212      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300782       345275.433     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998727       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76998965        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093306        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093371        -1182.358    -0.333
   5   2p1/2 -1/2   1   6      -4.01328978        -6010.913     0.333
   5   2p3/2  1/2  -2   3      -3.98093436         1182.478     0.333
   5   2p1/2  1/2   1   3      -4.01328911         6010.788    -0.333
   5   2p3/2  3/2  -2   2      -3.98093502         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857003     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855890      1761353.689     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139596      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135925       154128.739     0.999
                                                      0.147    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401255       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400133        -8615.862    -0.333
   6   2p1/2 -1/2   1   5     -31.71697885       -45066.453     0.332
   6   2p3/2  1/2  -2   3     -31.29399011         8614.711     0.333
   6   2p1/2  1/2   1   3     -31.71698995        45067.580    -0.332
   6   2p3/2  3/2  -2   2     -31.29397889        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226333       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214467        21258.629     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837769        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833578         -993.841    -0.331
   6   3p1/2 -1/2   1   5      -1.70656588        -5199.659     0.331
   6   3p3/2  1/2  -2   3      -1.65829394          989.503     0.336
   6   3p1/2  1/2   1   3      -1.70660756         5203.966    -0.335
   6   3p3/2  3/2  -2   3      -1.65825218         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.263
                                      (S)             0.265
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610965     -2023733.623    -0.991
   7   1s1/2  1/2  -1   2    -392.05610259      2023733.603     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188217      -180159.222    -0.998
   7   2s1/2  1/2  -1   3     -43.01229200       180156.924     0.998
                                                     -2.299     0.000

   7   2p3/2 -3/2  -2   9     -35.61591243       -30276.162    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601870       -10086.810    -0.333
   7   2p1/2 -1/2   1   5     -36.13641320       -53018.214     0.332
   7   2p3/2  1/2  -2   3     -35.61612501        10097.177     0.332
   7   2p1/2  1/2   1   3     -36.13630919        53008.243    -0.331
   7   2p3/2  3/2  -2   3     -35.61623137        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409764       -25415.299    -1.000
   7   3s1/2  1/2  -1   3      -3.95514886        25416.102     1.000
                                                      0.803    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520359        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554047        -1185.574    -0.348
   7   3p1/2 -1/2   1   5      -2.09745688        -6350.104     0.348
   7   3p3/2  1/2  -2   3      -2.03588107         1219.222     0.318
   7   3p1/2  1/2   1   3      -2.09711504         6316.258    -0.318
   7   3p3/2  3/2  -2   3      -2.03622551         3606.073     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.508
                                      (S)            -1.516
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000195

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030566     -2312162.955    -0.990
   8   1s1/2  1/2  -1   2    -430.22033682      2312161.908     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147472      -209128.268    -0.998
   8   2s1/2  1/2  -1   3     -48.06790020       209092.495     0.998
                                                    -35.773     0.000

   8   2p3/2 -3/2  -2   9     -40.11686759       -35189.873    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853667       -11651.747    -0.340
   8   2p1/2 -1/2   1   5     -40.75381259       -61957.798     0.339
   8   2p3/2  1/2  -2   3     -40.12021436        11807.979     0.326
   8   2p1/2  1/2   1   3     -40.75217203        61807.699    -0.325
   8   2p3/2  3/2  -2   3     -40.12190079        35183.831     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517290       -29945.705    -1.000
   8   3s1/2  1/2  -1   3      -4.51023626        29961.286     1.000
                                                     15.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767212        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197019        -1259.007    -0.486
   8   3p1/2 -1/2   1   5      -2.47481172        -7740.650     0.486
   8   3p3/2  1/2  -2   4      -2.39677173         1725.523     0.149
   8   3p1/2  1/2   1   4      -2.46998774         7270.610    -0.149
   8   3p3/2  3/2  -2   3      -2.40230992         4289.848     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.146
                                      (S)           -21.238
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538165
                  INT       -0.0330538165     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817869
                  INT       -0.0001817869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049338
                  INT        0.0000049338     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190395697
                  INT       -0.0190395697     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009166249
                  INT       -0.0009166249     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976456
                  INT       -0.0000976456     RAT   1.0000000000
 IT   3  charge   DNS        0.0056493224
                  INT        0.0056493224     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036310295
                  INT       -0.0036310295     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000645254
                  INT        0.0000645254     RAT   1.0000000000
 IT   4  charge   DNS        0.0164980021
                  INT        0.0164980021     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035433014
                  INT       -0.0035433014     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137638
                  INT       -0.0000137638     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707154
                  INT       -0.0332707154     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002421976
                  INT       -0.0002421976     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004422
                  INT        0.0000004422     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523858641
                  INT       -0.0523858641     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364795
                  INT       -0.0009364795     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000136105
                  INT        0.0000136105     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486351979
                  INT       -0.0486351979     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001636549
                  INT       -0.0001636549     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000776632
                  INT       -0.0000776632     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346268373
                  INT       -0.0346268373     RAT   1.0000000000
 IT   8  spin     DNS        0.0053858576
                  INT        0.0053858576     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004215992
                  INT       -0.0004215992     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999950766
 <SCF>:     TOTDOSEF    28.9709982708  TOTDOSEFX   28.9709982708

 <CHRDNS>:  TOTNOS       8.9999950766  DQ          -0.0000049234
 <CHRDNS>:  TOTDOS      28.9709982708  TOTDOSX     28.9709982708


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000492 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.69988683


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0629  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6068   -0.7215  -0.0115   0.03573 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6221   3.8951   -0.7306  -0.0121   0.03562 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.97 s      4.61
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3138  -0.0475   0.01189  0.00068     0.35 cor    4.59
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3123  -0.0493   0.01188  0.00066    -4.65 v+c   -0.06
 E_band         2.87466287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.18 s      8.44
  p    2.2752   0.7668   -0.0021  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0947   4.5978    0.2347  -0.0846  -0.01519  0.00073     0.63 cor    8.40
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8569   6.0656    0.2407  -0.0873  -0.01516  0.00071    -6.56 v+c    1.84
 E_band         3.50522743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00104 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0020   0.00080 -0.00000     1.17 v+c    1.21
 E_band         1.26221016 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.27
  p    1.9015   0.7294    0.0097  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2427  -0.0025  -0.01134  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2577  -0.0045  -0.01170  0.00008    -0.60 v+c   -0.34
 E_band         2.15841215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.72 s     -1.52
  p    1.8147   0.7871    0.0116  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4578   0.0158  -0.01565 -0.00049    -0.19 cor   -1.51
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4747   0.0145  -0.01601 -0.00049     0.54 v+c   -0.96
 E_band         2.80027565 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0092   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7288   0.2126   0.06605 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6530   6.1095    0.7436   0.2163   0.06574 -0.00317     9.91 v+c  -11.23
 E_band         3.45154770 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187875 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308309383838     
 <SCF>:   QEL    21.895138373237607     
 <SCF>:   QEL    22.987733195324637     
 <SCF>:   QEL    24.065619919753814     
 <SCF>:   QEL    13.014618340776742     
 <SCF>:   QEL    21.939056775820720     
 <SCF>:   QEL    23.029482540722707     
 <SCF>:   QEL    24.109522657006046     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.8104D-06     B =  4.1274D-06
     rms-error for type  2:  V =  1.3930D-05     B =  3.2414D-06
     rms-error for type  3:  V =  5.4557D-06     B =  1.7548D-05
     rms-error for type  4:  V =  4.1411D-06     B =  2.7786D-05
     rms-error for type  5:  V =  7.4313D-06     B =  2.0372D-06
     rms-error for type  6:  V =  5.7836D-06     B =  7.4195D-06
     rms-error for type  7:  V =  8.6402D-06     B =  8.4972D-06
     rms-error for type  8:  V =  3.2578D-06     B =  4.7651D-06
     iter.  64     average:  V =  1.3930D-05     B =  2.7786D-05

     execution time for last iteration        13.373 sec


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


 *******************************************************************************
  64 ERR 0.139E-04 0.278E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029326     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203580     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049036     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737246
          Cr     4  24   2  p  3/2     -40.103655     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648565     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293996     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056107     2     2    core     -
          V      7  23   2  s  1/2     -43.012088     2     4    core     -
          V      7  23   2  p  1/2     -36.136362
          V      7  23   2  p  3/2     -35.616072     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220323     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752984
          Cr     8  24   2  p  3/2     -40.119385     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722890      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720957       345271.437     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100275       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098141        23336.900     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175528        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174688        -1182.048    -0.333
   1   2p1/2 -1/2   1   5      -3.99406033        -6004.342     0.332
   1   2p3/2  1/2  -2   3      -3.96173848         1180.508     0.334
   1   2p1/2  1/2   1   3      -3.99406873         6005.881    -0.334
   1   2p3/2  3/2  -2   3      -3.96173009         3543.832     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    -355.61973101     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972390      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035885      -154129.276    -0.999
   2   2s1/2  1/2  -1   3     -38.13011903       154130.553     0.999
                                                      1.277    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319444       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313042        -8618.770    -0.332
   2   2p1/2 -1/2   1   5     -31.68606800       -45064.947     0.332
   2   2p3/2  1/2  -2   3     -31.26306641         8612.218     0.333
   2   2p1/2  1/2   1   3     -31.68613080        45071.280    -0.332
   2   2p3/2  3/2  -2   3     -31.26300243        25846.583     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823723       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753977        21220.328     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63633734        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610582        -1000.882    -0.320
   2   3p1/2 -1/2   1   5      -1.68397212        -5174.584     0.320
   2   3p3/2  1/2  -2   3      -1.63587652          977.054     0.346
   2   3p1/2  1/2   1   3      -1.68420181         5198.465    -0.346
   2   3p3/2  3/2  -2   3      -1.63564938         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.084
                                      (S)             1.093
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000521

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933144     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932077      2023733.370     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524584      -180154.759    -0.998
   3   2s1/2  1/2  -1   3     -42.98407186       180161.196     0.998
                                                      6.437    -0.000

   3   2p3/2 -3/2  -2   9     -35.58918976       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888075       -10107.127    -0.331
   3   2p1/2 -1/2   1   5     -36.10886850       -52998.963     0.330
   3   2p3/2  1/2  -2   3     -35.58857210        10077.025     0.334
   3   2p1/2  1/2   1   3     -36.10917077        53027.962    -0.333
   3   2p3/2  3/2  -2   3     -35.58826381        30276.656     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318139       -25388.055    -1.000
   3   3s1/2  1/2  -1   3      -3.93012814        25386.062     1.000
                                                     -1.993     0.000

   3   3p3/2 -3/2  -2  14      -2.01561726        -3599.215    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458813        -1252.409    -0.289
   3   3p1/2 -1/2   1   5      -2.07508011        -6268.724     0.289
   3   3p3/2  1/2  -2   4      -2.01359297         1153.887     0.375
   3   3p1/2  1/2   1   4      -2.07607823         6367.702    -0.375
   3   3p3/2  3/2  -2   3      -2.01262861         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.588
                                      (S)             4.613
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000911

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359148     -2312159.061    -0.990
   4   1s1/2  1/2  -1   2    -430.20356870      2312159.493     0.990
                                                      0.432    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030118      -209101.916    -0.998
   4   2s1/2  1/2  -1   3     -48.04777149       209115.951     0.998
                                                     14.035    -0.000

   4   2p3/2 -3/2  -2   9     -40.10464749       -35185.295    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398439       -11759.780    -0.330
   4   2p1/2 -1/2   1   5     -40.73692424       -61853.252     0.329
   4   2p3/2  1/2  -2   3     -40.10332265        11698.157     0.335
   4   2p1/2  1/2   1   3     -40.73757144        61912.470    -0.334
   4   2p3/2  3/2  -2   3     -40.10266225        35187.664     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49164982       -29942.302    -1.000
   4   3s1/2  1/2  -1   3      -4.48570037        29936.279     1.000
                                                     -6.023     0.000

   4   3p3/2 -3/2  -2  14      -2.38460000        -4284.934    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257158        -1529.236    -0.264
   4   3p1/2 -1/2   1   5      -2.45754227        -7460.237     0.263
   4   3p3/2  1/2  -2   4      -2.38064782         1346.947     0.398
   4   3p1/2  1/2   1   4      -2.45947471         7643.880    -0.398
   4   3p3/2  3/2  -2   3      -2.37881403         4283.578     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.405
                                      (S)             8.443
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000703

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300245      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300816       345275.433     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998750       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76998989        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093329        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093394        -1182.357    -0.333
   5   2p1/2 -1/2   1   6      -4.01329002        -6010.913     0.333
   5   2p3/2  1/2  -2   3      -3.98093460         1182.478     0.333
   5   2p1/2  1/2   1   3      -4.01328935         6010.788    -0.333
   5   2p3/2  3/2  -2   2      -3.98093525         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857084     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855971      1761353.690     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139627      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135962       154128.740     0.999
                                                      0.146    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401292       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400172        -8615.861    -0.333
   6   2p1/2 -1/2   1   5     -31.71697925       -45066.454     0.332
   6   2p3/2  1/2  -2   3     -31.29399051         8614.712     0.333
   6   2p1/2  1/2   1   3     -31.71699034        45067.580    -0.332
   6   2p3/2  3/2  -2   2     -31.29397931        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226333       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214486        21258.630     1.000
                                                      0.068    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837768        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833583         -993.838    -0.331
   6   3p1/2 -1/2   1   5      -1.70656600        -5199.663     0.331
   6   3p3/2  1/2  -2   3      -1.65829406          989.506     0.336
   6   3p1/2  1/2   1   3      -1.70660762         5203.963    -0.335
   6   3p3/2  3/2  -2   3      -1.65825236         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.263
                                      (S)             0.265
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611064     -2023733.624    -0.991
   7   1s1/2  1/2  -1   2    -392.05610357      2023733.603     0.991
                                                     -0.020     0.000

   7   2s1/2 -1/2  -1   7     -43.01188247      -180159.224    -0.998
   7   2s1/2  1/2  -1   3     -43.01229261       180156.924     0.998
                                                     -2.300     0.000

   7   2p3/2 -3/2  -2   9     -35.61591282       -30276.162    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601918       -10086.806    -0.333
   7   2p1/2 -1/2   1   5     -36.13641376       -53018.218     0.332
   7   2p3/2  1/2  -2   3     -35.61612557        10097.181     0.332
   7   2p1/2  1/2   1   3     -36.13630967        53008.240    -0.331
   7   2p3/2  3/2  -2   3     -35.61623201        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409733       -25415.300    -1.000
   7   3s1/2  1/2  -1   3      -3.95514934        25416.103     1.000
                                                      0.803    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520328        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03554041        -1185.562    -0.348
   7   3p1/2 -1/2   1   5      -2.09745709        -6350.117     0.348
   7   3p3/2  1/2  -2   3      -2.03588127         1219.235     0.318
   7   3p1/2  1/2   1   3      -2.09711499         6316.245    -0.318
   7   3p3/2  3/2  -2   3      -2.03622597         3606.073     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.510
                                      (S)            -1.517
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000195

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030739     -2312162.956    -0.990
   8   1s1/2  1/2  -1   2    -430.22033855      2312161.909     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147542      -209128.270    -0.998
   8   2s1/2  1/2  -1   3     -48.06790096       209092.497     0.998
                                                    -35.773     0.000

   8   2p3/2 -3/2  -2   9     -40.11686841       -35189.873    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853751       -11651.746    -0.340
   8   2p1/2 -1/2   1   5     -40.75381346       -61957.800     0.339
   8   2p3/2  1/2  -2   3     -40.12021522        11807.980     0.326
   8   2p1/2  1/2   1   3     -40.75217289        61807.699    -0.325
   8   2p3/2  3/2  -2   3     -40.12190167        35183.832     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517287       -29945.705    -1.000
   8   3s1/2  1/2  -1   3      -4.51023641        29961.287     1.000
                                                     15.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767208        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197020        -1259.005    -0.486
   8   3p1/2 -1/2   1   5      -2.47481183        -7740.651     0.486
   8   3p3/2  1/2  -2   4      -2.39677180         1725.527     0.149
   8   3p1/2  1/2   1   4      -2.46998778         7270.606    -0.149
   8   3p3/2  3/2  -2   3      -2.40231007         4289.848     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.146
                                      (S)           -21.239
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538672
                  INT       -0.0330538672     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817816
                  INT       -0.0001817816     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049341
                  INT        0.0000049341     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190392963
                  INT       -0.0190392963     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009167324
                  INT       -0.0009167324     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976397
                  INT       -0.0000976397     RAT   1.0000000000
 IT   3  charge   DNS        0.0056493760
                  INT        0.0056493760     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036314386
                  INT       -0.0036314386     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000645428
                  INT        0.0000645428     RAT   1.0000000000
 IT   4  charge   DNS        0.0164978050
                  INT        0.0164978050     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035435884
                  INT       -0.0035435884     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137706
                  INT       -0.0000137706     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707410
                  INT       -0.0332707410     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002422093
                  INT       -0.0002422093     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004430
                  INT        0.0000004430     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859651
                  INT       -0.0523859651     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364752
                  INT       -0.0009364752     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000136168
                  INT        0.0000136168     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486353589
                  INT       -0.0486353589     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001633642
                  INT       -0.0001633642     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000776776
                  INT       -0.0000776776     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346270012
                  INT       -0.0346270012     RAT   1.0000000000
 IT   8  spin     DNS        0.0053863430
                  INT        0.0053863430     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004216182
                  INT       -0.0004216182     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000007994
 <SCF>:     TOTDOSEF    28.9709293700  TOTDOSEFX   28.9709293700

 <CHRDNS>:  TOTNOS       9.0000007994  DQ           0.0000007994
 <CHRDNS>:  TOTDOS      28.9709293700  TOTDOSX     28.9709293700


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000080 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69988680


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0629  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6068   -0.7216  -0.0115   0.03573 -0.00034    -0.04 cor    1.08
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6220   3.8951   -0.7307  -0.0121   0.03562 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.97 s      4.61
  p    2.3456   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3138  -0.0475   0.01189  0.00068     0.35 cor    4.59
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3122  -0.0494   0.01188  0.00066    -4.65 v+c   -0.06
 E_band         2.87466277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.18 s      8.44
  p    2.2751   0.7668   -0.0021  -0.0020   0.00020 -0.00003    -0.01 ns    -0.04
  d   15.0947   4.5978    0.2348  -0.0846  -0.01520  0.00073     0.63 cor    8.41
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2408  -0.0873  -0.01517  0.00071    -6.57 v+c    1.84
 E_band         3.50522716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0134  -0.0020   0.00080 -0.00000     1.17 v+c    1.21
 E_band         1.26221014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.66 s      0.26
  p    1.9014   0.7294    0.0097  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2427  -0.0025  -0.01134  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2577  -0.0045  -0.01170  0.00008    -0.60 v+c   -0.34
 E_band         2.15841221 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.72 s     -1.52
  p    1.8147   0.7871    0.0116  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4579   0.0158  -0.01565 -0.00050    -0.19 cor   -1.51
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4748   0.0145  -0.01601 -0.00049     0.54 v+c   -0.97
 E_band         2.80027560 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0092   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7288   0.2126   0.06605 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6530   6.1095    0.7437   0.2163   0.06575 -0.00317     9.91 v+c  -11.23
 E_band         3.45154754 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187857 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308089270673     
 <SCF>:   QEL    21.895138365175448     
 <SCF>:   QEL    22.987733204324133     
 <SCF>:   QEL    24.065619798495415     
 <SCF>:   QEL    13.014618591617563     
 <SCF>:   QEL    21.939057049385493     
 <SCF>:   QEL    23.029482602469763     
 <SCF>:   QEL    24.109522581683521     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.6490D-06     B =  3.9067D-06
     rms-error for type  2:  V =  1.2343D-05     B =  2.9021D-06
     rms-error for type  3:  V =  3.9749D-06     B =  1.6806D-05
     rms-error for type  4:  V =  4.0512D-06     B =  2.7280D-05
     rms-error for type  5:  V =  5.4384D-06     B =  2.0247D-06
     rms-error for type  6:  V =  3.5109D-06     B =  7.0663D-06
     rms-error for type  7:  V =  7.7998D-06     B =  8.1046D-06
     rms-error for type  8:  V =  5.3739D-06     B =  5.1173D-06
     iter.  65     average:  V =  1.2343D-05     B =  2.7280D-05

     execution time for last iteration        13.371 sec


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


 *******************************************************************************
  65 ERR 0.123E-04 0.273E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619730     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029329     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109021
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648567     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220328     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064690     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119387     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722904      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720973       345271.437     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100253       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098121        23336.900     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175506        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174667        -1182.048    -0.333
   1   2p1/2 -1/2   1   5      -3.99406013        -6004.343     0.332
   1   2p3/2  1/2  -2   3      -3.96173828         1180.509     0.334
   1   2p1/2  1/2   1   3      -3.99406852         6005.880    -0.334
   1   2p3/2  3/2  -2   3      -3.96172990         3543.832     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (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    -355.61973314     -1761355.538    -0.992
   2   1s1/2  1/2  -1   2    -355.61972604      1761355.572     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035964      -154129.278    -0.999
   2   2s1/2  1/2  -1   3     -38.13011962       154130.556     0.999
                                                      1.278    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319537       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313129        -8618.773    -0.332
   2   2p1/2 -1/2   1   5     -31.68606883       -45064.945     0.332
   2   2p3/2  1/2  -2   3     -31.26306724         8612.215     0.333
   2   2p1/2  1/2   1   3     -31.68613169        45071.284    -0.332
   2   2p3/2  3/2  -2   3     -31.26300320        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823746       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753938        21220.328     1.000
                                                     -0.218     0.000

   2   3p3/2 -3/2  -2  14      -1.63633757        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610584        -1000.893    -0.320
   2   3p1/2 -1/2   1   5      -1.68397196        -5174.574     0.320
   2   3p3/2  1/2  -2   3      -1.63587634          977.044     0.346
   2   3p1/2  1/2   1   3      -1.68420184         5198.475    -0.346
   2   3p3/2  3/2  -2   3      -1.63564900         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.085
                                      (S)             1.094
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000521

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933416     -2023733.202    -0.991
   3   1s1/2  1/2  -1   2    -392.02932350      2023733.372     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524767      -180154.759    -0.998
   3   2s1/2  1/2  -1   3     -42.98407228       180161.203     0.998
                                                      6.444    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919162       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888224       -10107.145    -0.331
   3   2p1/2 -1/2   1   5     -36.10886965       -52998.947     0.330
   3   2p3/2  1/2  -2   3     -35.58857323        10077.008     0.334
   3   2p1/2  1/2   1   3     -36.10917227        53027.980    -0.333
   3   2p3/2  3/2  -2   3     -35.58826457        30276.657     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318319       -25388.058    -1.000
   3   3s1/2  1/2  -1   3      -3.93012630        25386.062     1.000
                                                     -1.996     0.000

   3   3p3/2 -3/2  -2  14      -2.01561902        -3599.215    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458863        -1252.476    -0.289
   3   3p1/2 -1/2   1   5      -2.07507958        -6268.657     0.289
   3   3p3/2  1/2  -2   4      -2.01359228         1153.837     0.375
   3   3p1/2  1/2   1   4      -2.07607889         6367.753    -0.375
   3   3p3/2  3/2  -2   3      -2.01262682         3598.747     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.594
                                      (S)             4.619
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000912

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359663     -2312159.065    -0.990
   4   1s1/2  1/2  -1   2    -430.20357383      2312159.497     0.990
                                                      0.432    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030496      -209101.914    -0.998
   4   2s1/2  1/2  -1   3     -48.04777210       209115.966     0.998
                                                     14.052    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465127       -35185.295    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398735       -11759.819    -0.330
   4   2p1/2 -1/2   1   5     -40.73692642       -61853.218     0.329
   4   2p3/2  1/2  -2   3     -40.10332478        11698.119     0.335
   4   2p1/2  1/2   1   3     -40.73757442        61912.509    -0.334
   4   2p3/2  3/2  -2   3     -40.10266356        35187.667     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49165360       -29942.308    -1.000
   4   3s1/2  1/2  -1   3      -4.48569677        29936.276     1.000
                                                     -6.031     0.000

   4   3p3/2 -3/2  -2  14      -2.38460365        -4284.936    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257260        -1529.374    -0.264
   4   3p1/2 -1/2   1   5      -2.45754141        -7460.099     0.263
   4   3p3/2  1/2  -2   4      -2.38064648         1346.859     0.398
   4   3p1/2  1/2   1   4      -2.45947622         7643.970    -0.398
   4   3p3/2  3/2  -2   3      -2.37881054         4283.577     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.415
                                      (S)             8.453
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000703

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300312      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300886       345275.434     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998799       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999041        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093376        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093443        -1182.356    -0.333
   5   2p1/2 -1/2   1   6      -4.01329052        -6010.915     0.333
   5   2p3/2  1/2  -2   3      -3.98093510         1182.480     0.333
   5   2p1/2  1/2   1   3      -4.01328984         6010.787    -0.333
   5   2p3/2  3/2  -2   2      -3.98093577         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857292     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.64856178      1761353.691     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139685      -154128.597    -0.999
   6   2s1/2  1/2  -1   2     -38.16136047       154128.742     0.999
                                                      0.145    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401368       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400254        -8615.858    -0.333
   6   2p1/2 -1/2   1   5     -31.71698015       -45066.459     0.332
   6   2p3/2  1/2  -2   3     -31.29399140         8614.716     0.333
   6   2p1/2  1/2   1   3     -31.71699118        45067.578    -0.332
   6   2p3/2  3/2  -2   2     -31.29398027        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226303       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214534        21258.630     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837740        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833580         -993.825    -0.331
   6   3p1/2 -1/2   1   5      -1.70656622        -5199.676     0.331
   6   3p3/2  1/2  -2   3      -1.65829428          989.519     0.336
   6   3p1/2  1/2   1   3      -1.70660759         5203.950    -0.335
   6   3p3/2  3/2  -2   3      -1.65825283         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.262
                                      (S)             0.264
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611332     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610625      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188291      -180159.231    -0.998
   7   2s1/2  1/2  -1   3     -43.01229438       180156.923     0.998
                                                     -2.308     0.000

   7   2p3/2 -3/2  -2   9     -35.61591359       -30276.163    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602029       -10086.790    -0.333
   7   2p1/2 -1/2   1   5     -36.13641523       -53018.236     0.332
   7   2p3/2  1/2  -2   3     -35.61612703        10097.198     0.332
   7   2p1/2  1/2   1   3     -36.13631080        53008.224    -0.331
   7   2p3/2  3/2  -2   3     -35.61623381        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409570       -25415.299    -1.000
   7   3s1/2  1/2  -1   3      -3.95515115        25416.105     1.000
                                                      0.806    -0.000

   7   3p3/2 -3/2  -2  14      -2.03520168        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553991        -1185.509    -0.348
   7   3p1/2 -1/2   1   5      -2.09745776        -6350.170     0.348
   7   3p3/2  1/2  -2   3      -2.03588188         1219.294     0.318
   7   3p1/2  1/2   1   3      -2.09711454         6316.187    -0.318
   7   3p3/2  3/2  -2   3      -2.03622774         3606.074     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.515
                                      (S)            -1.523
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000196

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031194     -2312162.960    -0.990
   8   1s1/2  1/2  -1   2    -430.22034310      2312161.913     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147692      -209128.277    -0.998
   8   2s1/2  1/2  -1   3     -48.06790276       209092.502     0.998
                                                    -35.775     0.000

   8   2p3/2 -3/2  -2   9     -40.11687029       -35189.875    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853946       -11651.743    -0.340
   8   2p1/2 -1/2   1   5     -40.75381551       -61957.805     0.339
   8   2p3/2  1/2  -2   3     -40.12021724        11807.984     0.326
   8   2p1/2  1/2   1   3     -40.75217486        61807.698    -0.325
   8   2p3/2  3/2  -2   3     -40.12190377        35183.833     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517251       -29945.706    -1.000
   8   3s1/2  1/2  -1   3      -4.51023677        29961.288     1.000
                                                     15.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767174        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39197004        -1259.000    -0.486
   8   3p1/2 -1/2   1   5      -2.47481202        -7740.658     0.486
   8   3p3/2  1/2  -2   4      -2.39677187         1725.545     0.149
   8   3p1/2  1/2   1   4      -2.46998775         7270.588    -0.149
   8   3p3/2  3/2  -2   3      -2.40231044         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.148
                                      (S)           -21.240
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538464
                  INT       -0.0330538464     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817698
                  INT       -0.0001817698     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049350
                  INT        0.0000049350     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190393712
                  INT       -0.0190393712     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009169833
                  INT       -0.0009169833     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976258
                  INT       -0.0000976258     RAT   1.0000000000
 IT   3  charge   DNS        0.0056494383
                  INT        0.0056494383     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036330798
                  INT       -0.0036330798     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000646128
                  INT        0.0000646128     RAT   1.0000000000
 IT   4  charge   DNS        0.0164977328
                  INT        0.0164977328     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035448137
                  INT       -0.0035448137     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000137979
                  INT       -0.0000137979     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707332
                  INT       -0.0332707332     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002422528
                  INT       -0.0002422528     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004460
                  INT        0.0000004460     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523859716
                  INT       -0.0523859716     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364793
                  INT       -0.0009364793     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000136464
                  INT        0.0000136464     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486352928
                  INT       -0.0486352928     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001621897
                  INT       -0.0001621897     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000777324
                  INT       -0.0000777324     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346267550
                  INT       -0.0346267550     RAT   1.0000000000
 IT   8  spin     DNS        0.0053882454
                  INT        0.0053882454     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004216822
                  INT       -0.0004216822     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000630
 <SCF>:     TOTDOSEF    28.9709347190  TOTDOSEFX   28.9709347190

 <CHRDNS>:  TOTNOS       9.0000000630  DQ           0.0000000630
 <CHRDNS>:  TOTDOS      28.9709347190  TOTDOSX     28.9709347190


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

 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    0.69988680


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0345   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0629  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6067   -0.7219  -0.0115   0.03574 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6220   3.8951   -0.7309  -0.0121   0.03563 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.97 s      4.62
  p    2.3456   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3138  -0.0476   0.01187  0.00068     0.35 cor    4.59
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3122  -0.0494   0.01186  0.00066    -4.65 v+c   -0.06
 E_band         2.87466257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.19 s      8.45
  p    2.2751   0.7668   -0.0021  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2351  -0.0847  -0.01523  0.00073     0.63 cor    8.41
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2412  -0.0874  -0.01520  0.00072    -6.57 v+c    1.84
 E_band         3.50522681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00006 -0.00000    0.01
 sum   3.8363   3.0146    0.0135  -0.0020   0.00080 -0.00000     1.17 v+c    1.21
 E_band         1.26221035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0097  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2429  -0.0025  -0.01135  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2580  -0.0045  -0.01171  0.00008    -0.60 v+c   -0.34
 E_band         2.15841251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.72 s     -1.52
  p    1.8147   0.7871    0.0116  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4582   0.0159  -0.01566 -0.00050    -0.19 cor   -1.51
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7166   5.0295    0.4752   0.0146  -0.01602 -0.00049     0.55 v+c   -0.97
 E_band         2.80027578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0092   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3104   4.6082    0.7291   0.2126   0.06606 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6530   6.1095    0.7440   0.2163   0.06575 -0.00317     9.91 v+c  -11.23
 E_band         3.45154780 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187860 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307518643036     
 <SCF>:   QEL    21.895137758652385     
 <SCF>:   QEL    22.987732877923936     
 <SCF>:   QEL    24.065619741889790     
 <SCF>:   QEL    13.014619363430265     
 <SCF>:   QEL    21.939057561335485     
 <SCF>:   QEL    23.029482682045948     
 <SCF>:   QEL    24.109523026468828     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.6195D-06     B =  2.9399D-06
     rms-error for type  2:  V =  1.4330D-05     B =  1.5623D-06
     rms-error for type  3:  V =  3.2304D-06     B =  1.3673D-05
     rms-error for type  4:  V =  7.9900D-06     B =  2.5475D-05
     rms-error for type  5:  V =  4.8043D-06     B =  1.9808D-06
     rms-error for type  6:  V =  1.3890D-06     B =  5.6921D-06
     rms-error for type  7:  V =  3.6951D-06     B =  6.2986D-06
     rms-error for type  8:  V =  2.7037D-06     B =  6.3627D-06
     iter.  66     average:  V =  1.4330D-05     B =  2.5475D-05

     execution time for last iteration        13.375 sec


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


 *******************************************************************************
  66 ERR 0.143E-04 0.255E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029331     2     2    core     -
          V      3  23   2  s  1/2     -42.984661     2     4    core     -
          V      3  23   2  p  1/2     -36.109022
          V      3  23   2  p  3/2     -35.588729     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203589     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049040     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737251
          Cr     4  24   2  p  3/2     -40.103659     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013291
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648569     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293998     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056112     2     2    core     -
          V      7  23   2  s  1/2     -43.012090     2     4    core     -
          V      7  23   2  p  1/2     -36.136364
          V      7  23   2  p  3/2     -35.616075     6    10    core     -
          V      7  23   3  s  1/2      -3.954624     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220331     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064691     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752988
          Cr     8  24   2  p  3/2     -40.119388     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471780
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722921      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720990       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100239       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098107        23336.900     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175491        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174653        -1182.047    -0.333
   1   2p1/2 -1/2   1   5      -3.99406000        -6004.343     0.332
   1   2p3/2  1/2  -2   3      -3.96173814         1180.509     0.334
   1   2p1/2  1/2   1   3      -3.99406838         6005.880    -0.334
   1   2p3/2  3/2  -2   3      -3.96172977         3543.832     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    -355.61973442     -1761355.540    -0.992
   2   1s1/2  1/2  -1   2    -355.61972733      1761355.573     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036012      -154129.279    -0.999
   2   2s1/2  1/2  -1   3     -38.13011994       154130.558     0.999
                                                      1.279    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319593       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313181        -8618.775    -0.332
   2   2p1/2 -1/2   1   5     -31.68606932       -45064.944     0.332
   2   2p3/2  1/2  -2   3     -31.26306771         8612.213     0.333
   2   2p1/2  1/2   1   3     -31.68613221        45071.287    -0.332
   2   2p3/2  3/2  -2   3     -31.26300363        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823766       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753911        21220.328     1.000
                                                     -0.218     0.000

   2   3p3/2 -3/2  -2  14      -1.63633778        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610590        -1000.901    -0.320
   2   3p1/2 -1/2   1   5      -1.68397186        -5174.565     0.320
   2   3p3/2  1/2  -2   3      -1.63587624          977.036     0.346
   2   3p1/2  1/2   1   3      -1.68420190         5198.483    -0.346
   2   3p3/2  3/2  -2   3      -1.63564875         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.086
                                      (S)             1.094
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000521

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933609     -2023733.203    -0.991
   3   1s1/2  1/2  -1   2    -392.02932544      2023733.374     0.991
                                                      0.170    -0.000

   3   2s1/2 -1/2  -1   7     -42.98524915      -180154.757    -0.998
   3   2s1/2  1/2  -1   3     -42.98407249       180161.209     0.998
                                                      6.451    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919309       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888339       -10107.162    -0.331
   3   2p1/2 -1/2   1   5     -36.10887047       -52998.933     0.330
   3   2p3/2  1/2  -2   3     -35.58857404        10076.992     0.334
   3   2p1/2  1/2   1   3     -36.10917342        53027.996    -0.333
   3   2p3/2  3/2  -2   3     -35.58826505        30276.658     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318485       -25388.060    -1.000
   3   3s1/2  1/2  -1   3      -3.93012466        25386.061     1.000
                                                     -1.998     0.000

   3   3p3/2 -3/2  -2  14      -2.01562063        -3599.216    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458910        -1252.536    -0.289
   3   3p1/2 -1/2   1   5      -2.07507912        -6268.596     0.289
   3   3p3/2  1/2  -2   4      -2.01359168         1153.791     0.376
   3   3p1/2  1/2   1   4      -2.07607950         6367.800    -0.375
   3   3p3/2  3/2  -2   3      -2.01262522         3598.746     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.598
                                      (S)             4.624
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000913

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360050     -2312159.068    -0.990
   4   1s1/2  1/2  -1   2    -430.20357769      2312159.500     0.990
                                                      0.433    -0.000

   4   2s1/2 -1/2  -1   7     -48.05030813      -209101.911    -0.998
   4   2s1/2  1/2  -1   3     -48.04777239       209115.979     0.998
                                                     14.069    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465440       -35185.294    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398971       -11759.855    -0.330
   4   2p1/2 -1/2   1   5     -40.73692806       -61853.185     0.329
   4   2p3/2  1/2  -2   3     -40.10332639        11698.085     0.335
   4   2p1/2  1/2   1   3     -40.73757681        61912.545    -0.334
   4   2p3/2  3/2  -2   3     -40.10266442        35187.669     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49165705       -29942.313    -1.000
   4   3s1/2  1/2  -1   3      -4.48569349        29936.274     1.000
                                                     -6.039     0.000

   4   3p3/2 -3/2  -2  14      -2.38460698        -4284.937    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257353        -1529.500    -0.263
   4   3p1/2 -1/2   1   5      -2.45754062        -7459.973     0.263
   4   3p3/2  1/2  -2   4      -2.38064525         1346.779     0.398
   4   3p1/2  1/2   1   4      -2.45947760         7644.052    -0.398
   4   3p3/2  3/2  -2   3      -2.37880735         4283.577     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.424
                                      (S)             8.462
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000704

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300379      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300955       345275.434     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998843       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999087        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093419        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093487        -1182.355    -0.333
   5   2p1/2 -1/2   1   6      -4.01329097        -6010.916     0.333
   5   2p3/2  1/2  -2   3      -3.98093555         1182.480     0.333
   5   2p1/2  1/2   1   3      -4.01329027         6010.786    -0.333
   5   2p3/2  3/2  -2   2      -3.98093623         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857458     -1761353.643    -0.992
   6   1s1/2  1/2  -1   2    -355.64856344      1761353.693     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139735      -154128.599    -0.999
   6   2s1/2  1/2  -1   2     -38.16136117       154128.743     0.999
                                                      0.144    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401431       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400323        -8615.855    -0.333
   6   2p1/2 -1/2   1   5     -31.71698090       -45066.462     0.332
   6   2p3/2  1/2  -2   3     -31.29399214         8614.719     0.333
   6   2p1/2  1/2   1   3     -31.71699187        45067.576    -0.332
   6   2p3/2  3/2  -2   2     -31.29398106        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226283       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214573        21258.630     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837719        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833580         -993.815    -0.331
   6   3p1/2 -1/2   1   5      -1.70656641        -5199.686     0.331
   6   3p3/2  1/2  -2   3      -1.65829447          989.529     0.336
   6   3p1/2  1/2   1   3      -1.70660758         5203.940    -0.335
   6   3p3/2  3/2  -2   3      -1.65825322         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.261
                                      (S)             0.263
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611552     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610845      2023733.607     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188319      -180159.238    -0.998
   7   2s1/2  1/2  -1   3     -43.01229605       180156.922     0.998
                                                     -2.315     0.000

   7   2p3/2 -3/2  -2   9     -35.61591415       -30276.165    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602122       -10086.772    -0.333
   7   2p1/2 -1/2   1   5     -36.13641654       -53018.254     0.332
   7   2p3/2  1/2  -2   3     -35.61612833        10097.216     0.332
   7   2p1/2  1/2   1   3     -36.13631175        53008.208    -0.331
   7   2p3/2  3/2  -2   3     -35.61623548        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409398       -25415.299    -1.000
   7   3s1/2  1/2  -1   3      -3.95515306        25416.107     1.000
                                                      0.808    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519999        -3605.873    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553937        -1185.454    -0.348
   7   3p1/2 -1/2   1   5      -2.09745847        -6350.226     0.348
   7   3p3/2  1/2  -2   3      -2.03588253         1219.355     0.318
   7   3p1/2  1/2   1   3      -2.09711406         6316.126    -0.318
   7   3p3/2  3/2  -2   3      -2.03622959         3606.074     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.520
                                      (S)            -1.528
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000197

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031544     -2312162.963    -0.990
   8   1s1/2  1/2  -1   2    -430.22034659      2312161.916     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147805      -209128.283    -0.998
   8   2s1/2  1/2  -1   3     -48.06790425       209092.506     0.998
                                                    -35.777     0.000

   8   2p3/2 -3/2  -2   9     -40.11687172       -35189.876    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854098       -11651.739    -0.340
   8   2p1/2 -1/2   1   5     -40.75381715       -61957.811     0.339
   8   2p3/2  1/2  -2   3     -40.12021886        11807.989     0.326
   8   2p1/2  1/2   1   3     -40.75217641        61807.696    -0.325
   8   2p3/2  3/2  -2   3     -40.12190548        35183.834     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517206       -29945.706    -1.000
   8   3s1/2  1/2  -1   3      -4.51023721        29961.289     1.000
                                                     15.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767131        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196984        -1258.993    -0.486
   8   3p1/2 -1/2   1   5      -2.47481224        -7740.665     0.486
   8   3p3/2  1/2  -2   4      -2.39677194         1725.567     0.149
   8   3p1/2  1/2   1   4      -2.46998769         7270.567    -0.149
   8   3p3/2  3/2  -2   3      -2.40231089         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.149
                                      (S)           -21.241
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538343
                  INT       -0.0330538343     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817684
                  INT       -0.0001817684     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049361
                  INT        0.0000049361     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190393769
                  INT       -0.0190393769     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009171831
                  INT       -0.0009171831     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976196
                  INT       -0.0000976196     RAT   1.0000000000
 IT   3  charge   DNS        0.0056495085
                  INT        0.0056495085     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036346455
                  INT       -0.0036346455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000646757
                  INT        0.0000646757     RAT   1.0000000000
 IT   4  charge   DNS        0.0164976461
                  INT        0.0164976461     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035460305
                  INT       -0.0035460305     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000138239
                  INT       -0.0000138239     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707292
                  INT       -0.0332707292     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002422999
                  INT       -0.0002422999     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004489
                  INT        0.0000004489     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523859874
                  INT       -0.0523859874     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009365267
                  INT       -0.0009365267     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000136742
                  INT        0.0000136742     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486352489
                  INT       -0.0486352489     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001610872
                  INT       -0.0001610872     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000777908
                  INT       -0.0000777908     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346265493
                  INT       -0.0346265493     RAT   1.0000000000
 IT   8  spin     DNS        0.0053900042
                  INT        0.0053900042     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004217494
                  INT       -0.0004217494     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003730
 <SCF>:     TOTDOSEF    28.9709290486  TOTDOSEFX   28.9709290486

 <CHRDNS>:  TOTNOS       9.0000003730  DQ           0.0000003730
 <CHRDNS>:  TOTDOS      28.9709290486  TOTDOSX     28.9709290486


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000037 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69988679


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0629  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.09
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5688   2.6067   -0.7222  -0.0115   0.03575 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6221   3.8951   -0.7312  -0.0121   0.03564 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.98 s      4.62
  p    2.3456   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3138  -0.0476   0.01186  0.00068     0.35 cor    4.60
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3123  -0.0494   0.01185  0.00066    -4.66 v+c   -0.06
 E_band         2.87466257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.19 s      8.46
  p    2.2751   0.7668   -0.0021  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2354  -0.0848  -0.01526  0.00073     0.63 cor    8.42
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2415  -0.0875  -0.01523  0.00072    -6.58 v+c    1.85
 E_band         3.50522632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0135  -0.0020   0.00080 -0.00000     1.18 v+c    1.22
 E_band         1.26221048 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0097  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2431  -0.0025  -0.01136  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2582  -0.0045  -0.01171  0.00008    -0.60 v+c   -0.34
 E_band         2.15841272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.73 s     -1.53
  p    1.8147   0.7871    0.0116  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4586   0.0159  -0.01567 -0.00050    -0.19 cor   -1.52
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4756   0.0146  -0.01603 -0.00049     0.55 v+c   -0.97
 E_band         2.80027584 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0093   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3103   4.6082    0.7293   0.2126   0.06606 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6530   6.1095    0.7442   0.2163   0.06575 -0.00317     9.92 v+c  -11.23
 E_band         3.45154789 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187856 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307052732012     
 <SCF>:   QEL    21.895138064759674     
 <SCF>:   QEL    22.987732949241600     
 <SCF>:   QEL    24.065619438946673     
 <SCF>:   QEL    13.014619929640332     
 <SCF>:   QEL    21.939057975257612     
 <SCF>:   QEL    23.029482631244043     
 <SCF>:   QEL    24.109523307241304     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00830  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  6.9320D-06     B =  2.1980D-06
     rms-error for type  2:  V =  6.4791D-06     B =  1.1054D-06
     rms-error for type  3:  V =  1.1833D-06     B =  1.0989D-05
     rms-error for type  4:  V =  7.7110D-06     B =  2.3668D-05
     rms-error for type  5:  V =  8.6667D-06     B =  1.9844D-06
     rms-error for type  6:  V =  2.4084D-06     B =  4.6620D-06
     rms-error for type  7:  V =  1.3957D-06     B =  4.1828D-06
     rms-error for type  8:  V =  9.4085D-07     B =  7.7005D-06
     iter.  67     average:  V =  8.6667D-06     B =  2.3668D-05

     execution time for last iteration        13.391 sec


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


 *******************************************************************************
  67 ERR 0.867E-05 0.237E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130241     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686102
          Ti     2  22   2  p  3/2     -31.263101     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029333     2     2    core     -
          V      3  23   2  s  1/2     -42.984662     2     4    core     -
          V      3  23   2  p  1/2     -36.109023
          V      3  23   2  p  3/2     -35.588730     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203592     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049041     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737252
          Cr     4  24   2  p  3/2     -40.103661     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013291
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648570     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716987
          Ti     6  22   2  p  3/2     -31.293998     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056113     2     2    core     -
          V      7  23   2  s  1/2     -43.012090     2     4    core     -
          V      7  23   2  p  1/2     -36.136364
          V      7  23   2  p  3/2     -35.616075     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220334     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064692     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752989
          Cr     8  24   2  p  3/2     -40.119390     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502705     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722934      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721004       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100231       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098101        23336.900     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175485        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174647        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99405995        -6004.344     0.332
   1   2p3/2  1/2  -2   3      -3.96173810         1180.510     0.334
   1   2p1/2  1/2   1   3      -3.99406833         6005.879    -0.334
   1   2p3/2  3/2  -2   3      -3.96172973         3543.833     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    -355.61973697     -1761355.541    -0.992
   2   1s1/2  1/2  -1   2    -355.61972988      1761355.575     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036127      -154129.282    -0.999
   2   2s1/2  1/2  -1   3     -38.13012095       154130.561     0.999
                                                      1.280    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319723       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313307        -8618.777    -0.332
   2   2p1/2 -1/2   1   5     -31.68607056       -45064.943     0.332
   2   2p3/2  1/2  -2   3     -31.26306894         8612.212     0.333
   2   2p1/2  1/2   1   3     -31.68613348        45071.289    -0.332
   2   2p3/2  3/2  -2   3     -31.26300482        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823793       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36753897        21220.329     1.000
                                                     -0.218     0.000

   2   3p3/2 -3/2  -2  14      -1.63633803        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610601        -1000.909    -0.320
   2   3p1/2 -1/2   1   5      -1.68397185        -5174.558     0.320
   2   3p3/2  1/2  -2   3      -1.63587622          977.030     0.346
   2   3p1/2  1/2   1   3      -1.68420202         5198.490    -0.346
   2   3p3/2  3/2  -2   3      -1.63564859         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.087
                                      (S)             1.095
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933826     -2023733.205    -0.991
   3   1s1/2  1/2  -1   2    -392.02932761      2023733.376     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525041      -180154.758    -0.998
   3   2s1/2  1/2  -1   3     -42.98407289       180161.214     0.998
                                                      6.456    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919441       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888447       -10107.173    -0.331
   3   2p1/2 -1/2   1   5     -36.10887135       -52998.923     0.330
   3   2p3/2  1/2  -2   3     -35.58857490        10076.981     0.334
   3   2p1/2  1/2   1   3     -36.10917452        53028.008    -0.333
   3   2p3/2  3/2  -2   3     -35.58826569        30276.659     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318593       -25388.061    -1.000
   3   3s1/2  1/2  -1   3      -3.93012351        25386.061     1.000
                                                     -2.000     0.000

   3   3p3/2 -3/2  -2  14      -2.01562168        -3599.216    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458937        -1252.577    -0.289
   3   3p1/2 -1/2   1   5      -2.07507877        -6268.555     0.289
   3   3p3/2  1/2  -2   4      -2.01359123         1153.760     0.376
   3   3p1/2  1/2   1   4      -2.07607987         6367.831    -0.375
   3   3p3/2  3/2  -2   3      -2.01262409         3598.746     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.602
                                      (S)             4.627
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000914

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360377     -2312159.071    -0.990
   4   1s1/2  1/2  -1   2    -430.20358095      2312159.504     0.990
                                                      0.433    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031025      -209101.910    -0.998
   4   2s1/2  1/2  -1   3     -48.04777258       209115.989     0.998
                                                     14.079    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465655       -35185.294    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399136       -11759.879    -0.330
   4   2p1/2 -1/2   1   5     -40.73692924       -61853.164     0.329
   4   2p3/2  1/2  -2   3     -40.10332753        11698.062     0.335
   4   2p1/2  1/2   1   3     -40.73757847        61912.568    -0.334
   4   2p3/2  3/2  -2   3     -40.10266506        35187.671     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49165923       -29942.317    -1.000
   4   3s1/2  1/2  -1   3      -4.48569121        29936.273     1.000
                                                     -6.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38460910        -4284.938    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257406        -1529.583    -0.263
   4   3p1/2 -1/2   1   5      -2.45754001        -7459.889     0.263
   4   3p3/2  1/2  -2   4      -2.38064435         1346.725     0.398
   4   3p1/2  1/2   1   4      -2.45947843         7644.106    -0.398
   4   3p3/2  3/2  -2   3      -2.37880515         4283.576     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.430
                                      (S)             8.468
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000705

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300356      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300935       345275.434     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998833       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999080        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093408        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093477        -1182.354    -0.333
   5   2p1/2 -1/2   1   6      -4.01329088        -6010.917     0.333
   5   2p3/2  1/2  -2   3      -3.98093546         1182.481     0.333
   5   2p1/2  1/2   1   3      -4.01329018         6010.785    -0.333
   5   2p3/2  3/2  -2   2      -3.98093615         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857562     -1761353.644    -0.992
   6   1s1/2  1/2  -1   2    -355.64856447      1761353.694     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139749      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136148       154128.744     0.999
                                                      0.143    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401455       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400351        -8615.853    -0.333
   6   2p1/2 -1/2   1   5     -31.71698124       -45066.465     0.332
   6   2p3/2  1/2  -2   3     -31.29399247         8614.721     0.333
   6   2p1/2  1/2   1   3     -31.71699216        45067.574    -0.332
   6   2p3/2  3/2  -2   2     -31.29398143        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226251       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214591        21258.630     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837689        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833566         -993.806    -0.331
   6   3p1/2 -1/2   1   5      -1.70656644        -5199.695     0.331
   6   3p3/2  1/2  -2   3      -1.65829450          989.537     0.335
   6   3p1/2  1/2   1   3      -1.70660744         5203.931    -0.335
   6   3p3/2  3/2  -2   3      -1.65825341         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.260
                                      (S)             0.262
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611660     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05610952      2023733.608     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188299      -180159.241    -0.998
   7   2s1/2  1/2  -1   3     -43.01229664       180156.922     0.998
                                                     -2.320     0.000

   7   2p3/2 -3/2  -2   9     -35.61591414       -30276.165    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602141       -10086.762    -0.333
   7   2p1/2 -1/2   1   5     -36.13641693       -53018.264     0.332
   7   2p3/2  1/2  -2   3     -35.61612872        10097.226     0.332
   7   2p1/2  1/2   1   3     -36.13631195        53008.199    -0.331
   7   2p3/2  3/2  -2   3     -35.61623608        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409289       -25415.298    -1.000
   7   3s1/2  1/2  -1   3      -3.95515397        25416.108     1.000
                                                      0.810    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519893        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553895        -1185.423    -0.348
   7   3p1/2 -1/2   1   5      -2.09745873        -6350.257     0.348
   7   3p3/2  1/2  -2   3      -2.03588276         1219.389     0.318
   7   3p1/2  1/2   1   3      -2.09711367         6316.092    -0.318
   7   3p3/2  3/2  -2   3      -2.03623049         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.523
                                      (S)            -1.531
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000197

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031827     -2312162.966    -0.990
   8   1s1/2  1/2  -1   2    -430.22034943      2312161.919     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147888      -209128.287    -0.998
   8   2s1/2  1/2  -1   3     -48.06790523       209092.509     0.998
                                                    -35.778     0.000

   8   2p3/2 -3/2  -2   9     -40.11687278       -35189.877    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854208       -11651.738    -0.340
   8   2p1/2 -1/2   1   5     -40.75381831       -61957.815     0.339
   8   2p3/2  1/2  -2   3     -40.12022000        11807.991     0.326
   8   2p1/2  1/2   1   3     -40.75217753        61807.695    -0.325
   8   2p3/2  3/2  -2   3     -40.12190666        35183.834     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517181       -29945.707    -1.000
   8   3s1/2  1/2  -1   3      -4.51023736        29961.289     1.000
                                                     15.582    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767106        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196969        -1258.990    -0.486
   8   3p1/2 -1/2   1   5      -2.47481229        -7740.668     0.486
   8   3p3/2  1/2  -2   4      -2.39677193         1725.577     0.149
   8   3p1/2  1/2   1   4      -2.46998761         7270.557    -0.149
   8   3p3/2  3/2  -2   3      -2.40231104         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.150
                                      (S)           -21.242
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538131
                  INT       -0.0330538131     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817620
                  INT       -0.0001817620     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049366
                  INT        0.0000049366     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190394798
                  INT       -0.0190394798     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009173380
                  INT       -0.0009173380     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976103
                  INT       -0.0000976103     RAT   1.0000000000
 IT   3  charge   DNS        0.0056495427
                  INT        0.0056495427     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036356319
                  INT       -0.0036356319     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000647184
                  INT        0.0000647184     RAT   1.0000000000
 IT   4  charge   DNS        0.0164976470
                  INT        0.0164976470     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035467678
                  INT       -0.0035467678     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000138394
                  INT       -0.0000138394     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707190
                  INT       -0.0332707190     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002423260
                  INT       -0.0002423260     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004507
                  INT        0.0000004507     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523859687
                  INT       -0.0523859687     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009365283
                  INT       -0.0009365283     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000136922
                  INT        0.0000136922     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486351638
                  INT       -0.0486351638     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001603898
                  INT       -0.0001603898     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000778222
                  INT       -0.0000778222     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346263582
                  INT       -0.0346263582     RAT   1.0000000000
 IT   8  spin     DNS        0.0053911440
                  INT        0.0053911440     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004217862
                  INT       -0.0004217862     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999985262
 <SCF>:     TOTDOSEF    28.9709454763  TOTDOSEFX   28.9709454763

 <CHRDNS>:  TOTNOS       8.9999985262  DQ          -0.0000014738
 <CHRDNS>:  TOTDOS      28.9709454763  TOTDOSX     28.9709454763


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000147 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69988684


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0630  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5689   2.6067   -0.7223  -0.0115   0.03576 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6221   3.8951   -0.7313  -0.0121   0.03565 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.98 s      4.63
  p    2.3456   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3139  -0.0476   0.01185  0.00068     0.35 cor    4.60
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3123  -0.0495   0.01184  0.00066    -4.66 v+c   -0.06
 E_band         2.87466282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.19 s      8.47
  p    2.2751   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2356  -0.0848  -0.01528  0.00073     0.63 cor    8.43
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2417  -0.0875  -0.01525  0.00072    -6.58 v+c    1.85
 E_band         3.50522632 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0135  -0.0020   0.00080 -0.00000     1.18 v+c    1.22
 E_band         1.26221061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0097  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2432  -0.0025  -0.01136  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2583  -0.0045  -0.01172  0.00008    -0.60 v+c   -0.34
 E_band         2.15841283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.73 s     -1.53
  p    1.8147   0.7871    0.0116  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4588   0.0159  -0.01567 -0.00050    -0.19 cor   -1.52
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4758   0.0146  -0.01603 -0.00049     0.55 v+c   -0.97
 E_band         2.80027609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.06 s    -21.24
  p    1.8029   0.8184    0.0093   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3103   4.6082    0.7295   0.2127   0.06606 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6530   6.1095    0.7444   0.2164   0.06575 -0.00317     9.92 v+c  -11.23
 E_band         3.45154813 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187888 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307095782539     
 <SCF>:   QEL    21.895138193132265     
 <SCF>:   QEL    22.987732961705671     
 <SCF>:   QEL    24.065619340985943     
 <SCF>:   QEL    13.014619911666180     
 <SCF>:   QEL    21.939057918456250     
 <SCF>:   QEL    23.029482726990611     
 <SCF>:   QEL    24.109523275323593     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00830   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00830   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00830   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00830   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00830  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00830  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00830  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00830  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  7.1559D-06     B =  1.5397D-06
     rms-error for type  2:  V =  6.6498D-06     B =  1.8618D-06
     rms-error for type  3:  V =  9.8025D-07     B =  8.9797D-06
     rms-error for type  4:  V =  7.2854D-06     B =  2.2955D-05
     rms-error for type  5:  V =  8.1862D-06     B =  2.0730D-06
     rms-error for type  6:  V =  1.8170D-06     B =  3.8109D-06
     rms-error for type  7:  V =  1.3071D-06     B =  3.1862D-06
     rms-error for type  8:  V =  1.1491D-06     B =  8.1982D-06
     iter.  68     average:  V =  8.1862D-06     B =  2.2955D-05

     execution time for last iteration        13.337 sec


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


 *******************************************************************************
  68 ERR 0.819E-05 0.230E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130242     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686103
          Ti     2  22   2  p  3/2     -31.263102     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029334     2     2    core     -
          V      3  23   2  s  1/2     -42.984662     2     4    core     -
          V      3  23   2  p  1/2     -36.109023
          V      3  23   2  p  3/2     -35.588731     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203595     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737254
          Cr     4  24   2  p  3/2     -40.103662     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648571     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716987
          Ti     6  22   2  p  3/2     -31.293998     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056114     2     2    core     -
          V      7  23   2  s  1/2     -43.012090     2     4    core     -
          V      7  23   2  p  1/2     -36.136365
          V      7  23   2  p  3/2     -35.616075     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220336     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064693     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752990
          Cr     8  24   2  p  3/2     -40.119390     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722962      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721034       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100239       -23336.909    -1.000
   1   2s1/2  1/2  -1   3      -6.75098112        23336.900     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175493        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174656        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406005        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173820         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406842         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172984         3543.833     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    -355.61973833     -1761355.542    -0.992
   2   1s1/2  1/2  -1   2    -355.61973125      1761355.576     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036194      -154129.282    -0.999
   2   2s1/2  1/2  -1   3     -38.13012141       154130.563     0.999
                                                      1.281    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319797       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313376        -8618.780    -0.332
   2   2p1/2 -1/2   1   5     -31.68607119       -45064.941     0.332
   2   2p3/2  1/2  -2   3     -31.26306957         8612.209     0.333
   2   2p1/2  1/2   1   3     -31.68613418        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300540        25846.586     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823826       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36753867        21220.329     1.000
                                                     -0.218     0.000

   2   3p3/2 -3/2  -2  14      -1.63633835        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610611        -1000.920    -0.320
   2   3p1/2 -1/2   1   5      -1.68397175        -5174.547     0.320
   2   3p3/2  1/2  -2   3      -1.63587612          977.019     0.346
   2   3p1/2  1/2   1   3      -1.68420214         5198.500    -0.346
   2   3p3/2  3/2  -2   3      -1.63564829         2966.133     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933963     -2023733.206    -0.991
   3   1s1/2  1/2  -1   2    -392.02932899      2023733.377     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525170      -180154.755    -0.998
   3   2s1/2  1/2  -1   3     -42.98407274       180161.220     0.998
                                                      6.464    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919564       -30275.567    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888533       -10107.192    -0.331
   3   2p1/2 -1/2   1   5     -36.10887184       -52998.906     0.330
   3   2p3/2  1/2  -2   3     -35.58857538        10076.963     0.334
   3   2p1/2  1/2   1   3     -36.10917538        53028.026    -0.333
   3   2p3/2  3/2  -2   3     -35.58826579        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318776       -25388.063    -1.000
   3   3s1/2  1/2  -1   3      -3.93012160        25386.061     1.000
                                                     -2.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01562346        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01458985        -1252.646    -0.289
   3   3p1/2 -1/2   1   5      -2.07507819        -6268.486     0.289
   3   3p3/2  1/2  -2   4      -2.01359050         1153.709     0.376
   3   3p1/2  1/2   1   4      -2.07608051         6367.883    -0.375
   3   3p3/2  3/2  -2   3      -2.01262221         3598.746     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.607
                                      (S)             4.632
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000915

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360608     -2312159.072    -0.990
   4   1s1/2  1/2  -1   2    -430.20358324      2312159.506     0.990
                                                      0.433    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031293      -209101.903    -0.998
   4   2s1/2  1/2  -1   3     -48.04777170       209116.002     0.998
                                                     14.099    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465901       -35185.293    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399289       -11759.923    -0.330
   4   2p1/2 -1/2   1   5     -40.73692987       -61853.124     0.329
   4   2p3/2  1/2  -2   3     -40.10332813        11698.019     0.335
   4   2p1/2  1/2   1   3     -40.73758001        61912.611    -0.334
   4   2p3/2  3/2  -2   3     -40.10266473        35187.674     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49166335       -29942.322    -1.000
   4   3s1/2  1/2  -1   3      -4.48568702        29936.269     1.000
                                                     -6.053     0.000

   4   3p3/2 -3/2  -2  14      -2.38461309        -4284.939    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257509        -1529.738    -0.263
   4   3p1/2 -1/2   1   5      -2.45753891        -7459.733     0.263
   4   3p3/2  1/2  -2   4      -2.38064271         1346.626     0.398
   4   3p1/2  1/2   1   4      -2.45948001         7644.207    -0.398
   4   3p3/2  3/2  -2   3      -2.37880109         4283.575     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.441
                                      (S)             8.479
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000706

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300343      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300925       345275.434     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998821       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999072        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093395        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093466        -1182.353    -0.333
   5   2p1/2 -1/2   1   6      -4.01329079        -6010.918     0.333
   5   2p3/2  1/2  -2   3      -3.98093537         1182.483     0.333
   5   2p1/2  1/2   1   3      -4.01329007         6010.783    -0.333
   5   2p3/2  3/2  -2   2      -3.98093607         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857645     -1761353.645    -0.992
   6   1s1/2  1/2  -1   2    -355.64856528      1761353.695     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139750      -154128.603    -0.999
   6   2s1/2  1/2  -1   2     -38.16136182       154128.744     0.999
                                                      0.141    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401468       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400372        -8615.849    -0.333
   6   2p1/2 -1/2   1   5     -31.71698153       -45066.469     0.332
   6   2p3/2  1/2  -2   3     -31.29399276         8614.726     0.333
   6   2p1/2  1/2   1   3     -31.71699238        45067.570    -0.332
   6   2p3/2  3/2  -2   2     -31.29398181        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226198       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214633        21258.630     1.000
                                                      0.069    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837637        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833546         -993.790    -0.331
   6   3p1/2 -1/2   1   5      -1.70656654        -5199.711     0.331
   6   3p3/2  1/2  -2   3      -1.65829461          989.554     0.335
   6   3p1/2  1/2   1   3      -1.70660723         5203.915    -0.335
   6   3p3/2  3/2  -2   3      -1.65825382         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611751     -2023733.630    -0.991
   7   1s1/2  1/2  -1   2    -392.05611044      2023733.609     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188272      -180159.245    -0.998
   7   2s1/2  1/2  -1   3     -43.01229738       180156.920     0.998
                                                     -2.325     0.000

   7   2p3/2 -3/2  -2   9     -35.61591405       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602159       -10086.749    -0.333
   7   2p1/2 -1/2   1   5     -36.13641738       -53018.277     0.332
   7   2p3/2  1/2  -2   3     -35.61612916        10097.239     0.332
   7   2p1/2  1/2   1   3     -36.13631213        53008.187    -0.331
   7   2p3/2  3/2  -2   3     -35.61623679        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409150       -25415.297    -1.000
   7   3s1/2  1/2  -1   3      -3.95515522        25416.109     1.000
                                                      0.811    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519758        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553844        -1185.383    -0.348
   7   3p1/2 -1/2   1   5      -2.09745911        -6350.297     0.348
   7   3p3/2  1/2  -2   3      -2.03588311         1219.433     0.318
   7   3p1/2  1/2   1   3      -2.09711319         6316.047    -0.318
   7   3p3/2  3/2  -2   3      -2.03623171         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.527
                                      (S)            -1.535
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000198

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22032040     -2312162.968    -0.990
   8   1s1/2  1/2  -1   2    -430.22035156      2312161.921     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147928      -209128.292    -0.998
   8   2s1/2  1/2  -1   3     -48.06790625       209092.510     0.998
                                                    -35.781     0.000

   8   2p3/2 -3/2  -2   9     -40.11687341       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854287       -11651.731    -0.340
   8   2p1/2 -1/2   1   5     -40.75381928       -61957.823     0.339
   8   2p3/2  1/2  -2   3     -40.12022095        11807.999     0.326
   8   2p1/2  1/2   1   3     -40.75217834        61807.689    -0.325
   8   2p3/2  3/2  -2   3     -40.12190778        35183.835     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49517096       -29945.707    -1.000
   8   3s1/2  1/2  -1   3      -4.51023803        29961.290     1.000
                                                     15.583    -0.000

   8   3p3/2 -3/2  -2  14      -2.38767023        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196924        -1258.978    -0.486
   8   3p1/2 -1/2   1   5      -2.47481258        -7740.680     0.486
   8   3p3/2  1/2  -2   4      -2.39677195         1725.614     0.149
   8   3p1/2  1/2   1   4      -2.46998742         7270.520    -0.149
   8   3p3/2  3/2  -2   3      -2.40231170         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.152
                                      (S)           -21.245
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001382


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538079
                  INT       -0.0330538079     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817368
                  INT       -0.0001817368     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049373
                  INT        0.0000049373     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190395061
                  INT       -0.0190395061     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009177063
                  INT       -0.0009177063     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000975911
                  INT       -0.0000975911     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496139
                  INT        0.0056496139     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036374273
                  INT       -0.0036374273     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000647957
                  INT        0.0000647957     RAT   1.0000000000
 IT   4  charge   DNS        0.0164975330
                  INT        0.0164975330     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035480818
                  INT       -0.0035480818     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000138706
                  INT       -0.0000138706     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707165
                  INT       -0.0332707165     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002423705
                  INT       -0.0002423705     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004542
                  INT        0.0000004542     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523859959
                  INT       -0.0523859959     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364848
                  INT       -0.0009364848     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137219
                  INT        0.0000137219     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486351243
                  INT       -0.0486351243     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001592084
                  INT       -0.0001592084     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000778690
                  INT       -0.0000778690     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346261164
                  INT       -0.0346261164     RAT   1.0000000000
 IT   8  spin     DNS        0.0053935215
                  INT        0.0053935215     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004218685
                  INT       -0.0004218685     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986738
 <SCF>:     TOTDOSEF    28.9709370716  TOTDOSEFX   28.9709370716

 <CHRDNS>:  TOTNOS       8.9999986738  DQ          -0.0000013262
 <CHRDNS>:  TOTDOS      28.9709370716  TOTDOSX     28.9709370716


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000133 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69988688


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0630  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.61
 E_band         1.28636192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5689   2.6068   -0.7226  -0.0115   0.03577 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6221   3.8951   -0.7316  -0.0121   0.03566 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.98 s      4.63
  p    2.3456   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3139  -0.0477   0.01184  0.00068     0.35 cor    4.61
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3122  -0.0495   0.01183  0.00066    -4.66 v+c   -0.05
 E_band         2.87466308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.20 s      8.48
  p    2.2751   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2360  -0.0849  -0.01531  0.00073     0.63 cor    8.44
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2421  -0.0876  -0.01528  0.00072    -6.58 v+c    1.86
 E_band         3.50522603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.15 s      0.04
  p    1.4087   1.5386    0.0194  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00105 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0135  -0.0020   0.00080 -0.00000     1.18 v+c    1.22
 E_band         1.26221065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0098  -0.0014  -0.00041  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2435  -0.0025  -0.01137  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2586  -0.0045  -0.01173  0.00008    -0.60 v+c   -0.34
 E_band         2.15841285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.73 s     -1.53
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4592   0.0160  -0.01568 -0.00050    -0.19 cor   -1.53
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4762   0.0147  -0.01604 -0.00049     0.56 v+c   -0.97
 E_band         2.80027630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.07 s    -21.24
  p    1.8029   0.8184    0.0093   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3103   4.6082    0.7298   0.2127   0.06606 -0.00315    -2.11 cor  -21.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6529   6.1095    0.7447   0.2164   0.06576 -0.00317     9.92 v+c  -11.23
 E_band         3.45154828 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187907 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307419133963     
 <SCF>:   QEL    21.895138390863369     
 <SCF>:   QEL    22.987732984273268     
 <SCF>:   QEL    24.065618995053374     
 <SCF>:   QEL    13.014619648579046     
 <SCF>:   QEL    21.939057779889094     
 <SCF>:   QEL    23.029482781006497     
 <SCF>:   QEL    24.109523215280682     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.6489D-06     B =  8.1094D-07
     rms-error for type  2:  V =  5.8985D-06     B =  3.3173D-06
     rms-error for type  3:  V =  1.5374D-06     B =  5.8169D-06
     rms-error for type  4:  V =  3.2427D-06     B =  2.0798D-05
     rms-error for type  5:  V =  4.8885D-06     B =  2.2346D-06
     rms-error for type  6:  V =  1.3921D-06     B =  2.1407D-06
     rms-error for type  7:  V =  2.2994D-06     B =  2.4513D-06
     rms-error for type  8:  V =  1.1118D-06     B =  9.6030D-06
     iter.  69     average:  V =  5.8985D-06     B =  2.0798D-05

     execution time for last iteration        13.410 sec


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


 *******************************************************************************
  69 ERR 0.590E-05 0.208E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130241     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686102
          Ti     2  22   2  p  3/2     -31.263101     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029334     2     2    core     -
          V      3  23   2  s  1/2     -42.984662     2     4    core     -
          V      3  23   2  p  1/2     -36.109023
          V      3  23   2  p  3/2     -35.588731     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203595     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737254
          Cr     4  24   2  p  3/2     -40.103662     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013291
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648571     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716987
          Ti     6  22   2  p  3/2     -31.293998     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056115     2     2    core     -
          V      7  23   2  s  1/2     -43.012090     2     4    core     -
          V      7  23   2  p  1/2     -36.136365
          V      7  23   2  p  3/2     -35.616076     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220336     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064693     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752990
          Cr     8  24   2  p  3/2     -40.119391     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722987      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721061       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100252       -23336.909    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.900     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175505        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174669        -1182.044    -0.333
   1   2p1/2 -1/2   1   5      -3.99406019        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173834         1180.512     0.334
   1   2p1/2  1/2   1   3      -3.99406855         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96172999         3543.833     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    -355.61973693     -1761355.542    -0.992
   2   1s1/2  1/2  -1   2    -355.61972986      1761355.575     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036135      -154129.281    -0.999
   2   2s1/2  1/2  -1   3     -38.13012061       154130.563     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319727       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313301        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68607039       -45064.938     0.332
   2   2p3/2  1/2  -2   3     -31.26306877         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68613342        45071.295    -0.332
   2   2p3/2  3/2  -2   3     -31.26300454        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823844       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753824        21220.328     1.000
                                                     -0.218     0.000

   2   3p3/2 -3/2  -2  14      -1.63633855        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610611        -1000.931    -0.320
   2   3p1/2 -1/2   1   5      -1.68397156        -5174.536     0.320
   2   3p3/2  1/2  -2   3      -1.63587592          977.009     0.346
   2   3p1/2  1/2   1   3      -1.68420214         5198.510    -0.346
   2   3p3/2  3/2  -2   3      -1.63564790         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933910     -2023733.205    -0.991
   3   1s1/2  1/2  -1   2    -392.02932847      2023733.376     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525242      -180154.750    -0.998
   3   2s1/2  1/2  -1   3     -42.98407179       180161.224     0.998
                                                      6.474    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919614       -30275.566    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888539       -10107.213    -0.331
   3   2p1/2 -1/2   1   5     -36.10887147       -52998.885     0.330
   3   2p3/2  1/2  -2   3     -35.58857500        10076.942     0.334
   3   2p1/2  1/2   1   3     -36.10917543        53028.046    -0.333
   3   2p3/2  3/2  -2   3     -35.58826498        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93318989       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011941        25386.059     1.000
                                                     -2.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01562553        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459043        -1252.726    -0.289
   3   3p1/2 -1/2   1   5      -2.07507755        -6268.407     0.288
   3   3p3/2  1/2  -2   4      -2.01358967         1153.649     0.376
   3   3p1/2  1/2   1   4      -2.07608128         6367.943    -0.375
   3   3p3/2  3/2  -2   3      -2.01262007         3598.746     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.613
                                      (S)             4.639
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000916

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360606     -2312159.071    -0.990
   4   1s1/2  1/2  -1   2    -430.20358321      2312159.506     0.990
                                                      0.434    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031534      -209101.890    -0.998
   4   2s1/2  1/2  -1   3     -48.04776974       209116.014     0.998
                                                     14.124    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466093       -35185.291    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399366       -11759.976    -0.330
   4   2p1/2 -1/2   1   5     -40.73692953       -61853.072     0.329
   4   2p3/2  1/2  -2   3     -40.10332777        11697.967     0.335
   4   2p1/2  1/2   1   3     -40.73758078        61912.661    -0.334
   4   2p3/2  3/2  -2   3     -40.10266324        35187.676     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49166848       -29942.328    -1.000
   4   3s1/2  1/2  -1   3      -4.48568195        29936.263     1.000
                                                     -6.064     0.000

   4   3p3/2 -3/2  -2  14      -2.38461806        -4284.940    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257641        -1529.929    -0.263
   4   3p1/2 -1/2   1   5      -2.45753762        -7459.541     0.263
   4   3p3/2  1/2  -2   4      -2.38064076         1346.503     0.398
   4   3p1/2  1/2   1   4      -2.45948200         7644.331    -0.398
   4   3p3/2  3/2  -2   3      -2.37879616         4283.574     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.455
                                      (S)             8.493
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000707

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300383      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300969       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998835       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999090        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093408        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093481        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329095        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093553         1182.484     0.333
   5   2p1/2  1/2   1   3      -4.01329021         6010.782    -0.333
   5   2p3/2  3/2  -2   2      -3.98093625         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857676     -1761353.645    -0.992
   6   1s1/2  1/2  -1   2    -355.64856558      1761353.695     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139748      -154128.605    -0.999
   6   2s1/2  1/2  -1   2     -38.16136217       154128.743     0.999
                                                      0.139    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401471       -25845.851    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400385        -8615.844    -0.333
   6   2p1/2 -1/2   1   5     -31.71698176       -45066.474     0.332
   6   2p3/2  1/2  -2   3     -31.29399299         8614.731     0.333
   6   2p1/2  1/2   1   3     -31.71699251        45067.566    -0.332
   6   2p3/2  3/2  -2   2     -31.29398213        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226147       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214692        21258.631     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837588        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833532         -993.771    -0.331
   6   3p1/2 -1/2   1   5      -1.70656677        -5199.730     0.331
   6   3p3/2  1/2  -2   3      -1.65829483          989.572     0.335
   6   3p1/2  1/2   1   3      -1.70660709         5203.897    -0.335
   6   3p3/2  3/2  -2   3      -1.65825441         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.257
                                      (S)             0.259
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611814     -2023733.631    -0.991
   7   1s1/2  1/2  -1   2    -392.05611107      2023733.609     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188258      -180159.249    -0.998
   7   2s1/2  1/2  -1   3     -43.01229839       180156.918     0.998
                                                     -2.332     0.000

   7   2p3/2 -3/2  -2   9     -35.61591406       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602190       -10086.735    -0.333
   7   2p1/2 -1/2   1   5     -36.13641799       -53018.291     0.332
   7   2p3/2  1/2  -2   3     -35.61612978        10097.254     0.332
   7   2p1/2  1/2   1   3     -36.13631245        53008.173    -0.331
   7   2p3/2  3/2  -2   3     -35.61623770        30275.771     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95409007       -25415.297    -1.000
   7   3s1/2  1/2  -1   3      -3.95515677        25416.110     1.000
                                                      0.813    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519617        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553798        -1185.337    -0.348
   7   3p1/2 -1/2   1   5      -2.09745967        -6350.343     0.348
   7   3p3/2  1/2  -2   3      -2.03588362         1219.483     0.318
   7   3p1/2  1/2   1   3      -2.09711278         6315.997    -0.318
   7   3p3/2  3/2  -2   3      -2.03623322         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.531
                                      (S)            -1.539
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000199

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22032062     -2312162.968    -0.990
   8   1s1/2  1/2  -1   2    -430.22035179      2312161.921     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147890      -209128.295    -0.998
   8   2s1/2  1/2  -1   3     -48.06790692       209092.508     0.998
                                                    -35.787     0.000

   8   2p3/2 -3/2  -2   9     -40.11687317       -35189.879    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854290       -11651.718    -0.340
   8   2p1/2 -1/2   1   5     -40.75381959       -61957.835     0.339
   8   2p3/2  1/2  -2   3     -40.12022126        11808.012     0.326
   8   2p1/2  1/2   1   3     -40.75217838        61807.677    -0.325
   8   2p3/2  3/2  -2   3     -40.12190836        35183.834     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516963       -29945.705    -1.000
   8   3s1/2  1/2  -1   3      -4.51023919        29961.291     1.000
                                                     15.586    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766894        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196858        -1258.959    -0.486
   8   3p1/2 -1/2   1   5      -2.47481309        -7740.700     0.486
   8   3p3/2  1/2  -2   4      -2.39677206         1725.674     0.149
   8   3p1/2  1/2   1   4      -2.46998716         7270.460    -0.149
   8   3p3/2  3/2  -2   3      -2.40231284         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.156
                                      (S)           -21.249
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538090
                  INT       -0.0330538090     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817061
                  INT       -0.0001817061     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049384
                  INT        0.0000049384     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190394815
                  INT       -0.0190394815     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009181664
                  INT       -0.0009181664     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000975724
                  INT       -0.0000975724     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497020
                  INT        0.0056497020     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036396591
                  INT       -0.0036396591     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000648886
                  INT        0.0000648886     RAT   1.0000000000
 IT   4  charge   DNS        0.0164973505
                  INT        0.0164973505     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035497407
                  INT       -0.0035497407     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139111
                  INT       -0.0000139111     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707179
                  INT       -0.0332707179     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002424282
                  INT       -0.0002424282     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004587
                  INT        0.0000004587     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860487
                  INT       -0.0523860487     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364402
                  INT       -0.0009364402     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137570
                  INT        0.0000137570     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486351170
                  INT       -0.0486351170     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001577998
                  INT       -0.0001577998     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000779264
                  INT       -0.0000779264     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346258405
                  INT       -0.0346258405     RAT   1.0000000000
 IT   8  spin     DNS        0.0053965993
                  INT        0.0053965993     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004219837
                  INT       -0.0004219837     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002382
 <SCF>:     TOTDOSEF    28.9709155597  TOTDOSEFX   28.9709155597

 <CHRDNS>:  TOTNOS       9.0000002382  DQ           0.0000002382
 <CHRDNS>:  TOTDOS      28.9709155597  TOTDOSX     28.9709155597


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

 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    0.69988687


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0193  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5689   2.6068   -0.7230  -0.0115   0.03578 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6221   3.8951   -0.7319  -0.0121   0.03567 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.64
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3139  -0.0477   0.01182  0.00068     0.35 cor    4.61
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3122  -0.0495   0.01181  0.00066    -4.66 v+c   -0.05
 E_band         2.87466311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.21 s      8.49
  p    2.2751   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2364  -0.0850  -0.01536  0.00073     0.63 cor    8.46
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2426  -0.0877  -0.01533  0.00072    -6.59 v+c    1.86
 E_band         3.50522540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0020   0.00081 -0.00000     1.18 v+c    1.22
 E_band         1.26221059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0098  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2438  -0.0025  -0.01139  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2589  -0.0045  -0.01174  0.00008    -0.60 v+c   -0.34
 E_band         2.15841281 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4596   0.0160  -0.01569 -0.00050    -0.19 cor   -1.53
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4767   0.0147  -0.01605 -0.00050     0.56 v+c   -0.97
 E_band         2.80027630 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.07 s    -21.25
  p    1.8029   0.8184    0.0093   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3102   4.6082    0.7301   0.2128   0.06607 -0.00315    -2.11 cor  -21.16
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6529   6.1095    0.7451   0.2165   0.06577 -0.00317     9.92 v+c  -11.23
 E_band         3.45154821 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187889 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307624657502     
 <SCF>:   QEL    21.895138567628862     
 <SCF>:   QEL    22.987733015159503     
 <SCF>:   QEL    24.065618541031810     
 <SCF>:   QEL    13.014619544266987     
 <SCF>:   QEL    21.939057832986141     
 <SCF>:   QEL    23.029482685356808     
 <SCF>:   QEL    24.109523311474312     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328550

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.6786D-06     B =  8.7308D-07
     rms-error for type  2:  V =  1.8024D-06     B =  4.4935D-06
     rms-error for type  3:  V =  1.1038D-06     B =  2.4186D-06
     rms-error for type  4:  V =  2.9562D-06     B =  1.7461D-05
     rms-error for type  5:  V =  2.6299D-06     B =  2.3504D-06
     rms-error for type  6:  V =  1.4929D-06     B =  8.9199D-07
     rms-error for type  7:  V =  9.8799D-07     B =  1.7999D-06
     rms-error for type  8:  V =  1.4941D-06     B =  1.1783D-05
     iter.  70     average:  V =  2.9562D-06     B =  1.7461D-05

     execution time for last iteration        13.376 sec


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


 *******************************************************************************
  70 ERR 0.296E-05 0.175E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328550    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029333     2     2    core     -
          V      3  23   2  s  1/2     -42.984662     2     4    core     -
          V      3  23   2  p  1/2     -36.109023
          V      3  23   2  p  3/2     -35.588730     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203593     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737253
          Cr     4  24   2  p  3/2     -40.103662     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013291
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648571     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716987
          Ti     6  22   2  p  3/2     -31.293998     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056114     2     2    core     -
          V      7  23   2  s  1/2     -43.012091     2     4    core     -
          V      7  23   2  p  1/2     -36.136365
          V      7  23   2  p  3/2     -35.616076     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220335     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064692     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752990
          Cr     8  24   2  p  3/2     -40.119390     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722991      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721066       345271.439     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100258       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098134        23336.900     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175510        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174674        -1182.044    -0.333
   1   2p1/2 -1/2   1   5      -3.99406024        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173839         1180.512     0.334
   1   2p1/2  1/2   1   3      -3.99406860         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173004         3543.833     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    -355.61973558     -1761355.541    -0.992
   2   1s1/2  1/2  -1   2    -355.61972851      1761355.574     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036077      -154129.279    -0.999
   2   2s1/2  1/2  -1   3     -38.13011998       154130.562     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319660       -25846.368    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313233        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606969       -45064.937     0.332
   2   2p3/2  1/2  -2   3     -31.26306807         8612.205     0.333
   2   2p1/2  1/2   1   3     -31.68613273        45071.295    -0.332
   2   2p3/2  3/2  -2   3     -31.26300384        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823845       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753810        21220.327     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633857        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610609        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397148        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587584          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420211         5198.512    -0.346
   2   3p3/2  3/2  -2   3      -1.63564777         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933813     -2023733.204    -0.991
   3   1s1/2  1/2  -1   2    -392.02932751      2023733.375     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525237      -180154.747    -0.998
   3   2s1/2  1/2  -1   3     -42.98407114       180161.224     0.998
                                                      6.477    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919595       -30275.565    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888505       -10107.220    -0.331
   3   2p1/2 -1/2   1   5     -36.10887097       -52998.877     0.330
   3   2p3/2  1/2  -2   3     -35.58857451        10076.934     0.334
   3   2p1/2  1/2   1   3     -36.10917509        53028.053    -0.333
   3   2p3/2  3/2  -2   3     -35.58826433        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319065       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011860        25386.058     1.000
                                                     -2.007     0.000

   3   3p3/2 -3/2  -2  14      -2.01562628        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459063        -1252.755    -0.289
   3   3p1/2 -1/2   1   5      -2.07507731        -6268.377     0.288
   3   3p3/2  1/2  -2   4      -2.01358937         1153.627     0.376
   3   3p1/2  1/2   1   4      -2.07608154         6367.965    -0.376
   3   3p3/2  3/2  -2   3      -2.01261929         3598.746     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.616
                                      (S)             4.641
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360489     -2312159.070    -0.990
   4   1s1/2  1/2  -1   2    -430.20358203      2312159.504     0.990
                                                      0.434    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031583      -209101.884    -0.998
   4   2s1/2  1/2  -1   3     -48.04776852       209116.017     0.998
                                                     14.133    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466115       -35185.290    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399343       -11759.997    -0.330
   4   2p1/2 -1/2   1   5     -40.73692885       -61853.051     0.329
   4   2p3/2  1/2  -2   3     -40.10332709        11697.946     0.335
   4   2p1/2  1/2   1   3     -40.73758054        61912.680    -0.334
   4   2p3/2  3/2  -2   3     -40.10266212        35187.676     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167049       -29942.330    -1.000
   4   3s1/2  1/2  -1   3      -4.48567993        29936.261     1.000
                                                     -6.069     0.000

   4   3p3/2 -3/2  -2  14      -2.38462000        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257691        -1530.005    -0.263
   4   3p1/2 -1/2   1   5      -2.45753710        -7459.465     0.263
   4   3p3/2  1/2  -2   4      -2.38063997         1346.455     0.398
   4   3p1/2  1/2   1   4      -2.45948278         7644.379    -0.398
   4   3p3/2  3/2  -2   3      -2.37879420         4283.574     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.461
                                      (S)             8.499
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000707

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300405      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300992       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998842       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999098        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093415        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093487        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329102        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093560         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329028         6010.782    -0.333
   5   2p3/2  3/2  -2   2      -3.98093633         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857652     -1761353.645    -0.992
   6   1s1/2  1/2  -1   2    -355.64856534      1761353.695     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139738      -154128.605    -0.999
   6   2s1/2  1/2  -1   2     -38.16136220       154128.743     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401461       -25845.851    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400378        -8615.842    -0.333
   6   2p1/2 -1/2   1   5     -31.71698172       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399295         8614.732     0.333
   6   2p1/2  1/2   1   3     -31.71699244        45067.564    -0.332
   6   2p3/2  3/2  -2   2     -31.29398213        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226130       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214713        21258.631     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837571        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833528         -993.764    -0.331
   6   3p1/2 -1/2   1   5      -1.70656684        -5199.736     0.331
   6   3p3/2  1/2  -2   3      -1.65829491          989.578     0.335
   6   3p1/2  1/2   1   3      -1.70660705         5203.890    -0.335
   6   3p3/2  3/2  -2   3      -1.65825461         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611796     -2023733.630    -0.991
   7   1s1/2  1/2  -1   2    -392.05611089      2023733.609     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188240      -180159.250    -0.998
   7   2s1/2  1/2  -1   3     -43.01229867       180156.916     0.998
                                                     -2.334     0.000

   7   2p3/2 -3/2  -2   9     -35.61591391       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602186       -10086.729    -0.333
   7   2p1/2 -1/2   1   5     -36.13641808       -53018.297     0.332
   7   2p3/2  1/2  -2   3     -35.61612987        10097.260     0.332
   7   2p1/2  1/2   1   3     -36.13631242        53008.167    -0.331
   7   2p3/2  3/2  -2   3     -35.61623791        30275.770     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408950       -25415.296    -1.000
   7   3s1/2  1/2  -1   3      -3.95515739        25416.111     1.000
                                                      0.814    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519561        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553780        -1185.319    -0.348
   7   3p1/2 -1/2   1   5      -2.09745989        -6350.362     0.348
   7   3p3/2  1/2  -2   3      -2.03588382         1219.504     0.318
   7   3p1/2  1/2   1   3      -2.09711261         6315.977    -0.318
   7   3p3/2  3/2  -2   3      -2.03623382         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.533
                                      (S)            -1.541
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000199

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031973     -2312162.967    -0.990
   8   1s1/2  1/2  -1   2    -430.22035091      2312161.920     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147832      -209128.296    -0.998
   8   2s1/2  1/2  -1   3     -48.06790694       209092.506     0.998
                                                    -35.790     0.000

   8   2p3/2 -3/2  -2   9     -40.11687258       -35189.879    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854248       -11651.711    -0.340
   8   2p1/2 -1/2   1   5     -40.75381931       -61957.841     0.339
   8   2p3/2  1/2  -2   3     -40.12022099        11808.020     0.326
   8   2p1/2  1/2   1   3     -40.75217796        61807.669    -0.325
   8   2p3/2  3/2  -2   3     -40.12190825        35183.834     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516888       -29945.704    -1.000
   8   3s1/2  1/2  -1   3      -4.51023984        29961.291     1.000
                                                     15.587    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766821        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196820        -1258.948    -0.486
   8   3p1/2 -1/2   1   5      -2.47481338        -7740.710     0.486
   8   3p3/2  1/2  -2   4      -2.39677211         1725.708     0.149
   8   3p1/2  1/2   1   4      -2.46998701         7270.425    -0.149
   8   3p3/2  3/2  -2   3      -2.40231348         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.158
                                      (S)           -21.251
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330538020
                  INT       -0.0330538020     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001816989
                  INT       -0.0001816989     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049389
                  INT        0.0000049389     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190395114
                  INT       -0.0190395114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009183376
                  INT       -0.0009183376     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000975703
                  INT       -0.0000975703     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497290
                  INT        0.0056497290     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036405779
                  INT       -0.0036405779     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000649239
                  INT        0.0000649239     RAT   1.0000000000
 IT   4  charge   DNS        0.0164972950
                  INT        0.0164972950     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035504600
                  INT       -0.0035504600     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139280
                  INT       -0.0000139280     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707154
                  INT       -0.0332707154     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002424555
                  INT       -0.0002424555     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004605
                  INT        0.0000004605     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860577
                  INT       -0.0523860577     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364460
                  INT       -0.0009364460     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137705
                  INT        0.0000137705     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486350919
                  INT       -0.0486350919     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001572682
                  INT       -0.0001572682     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000779509
                  INT       -0.0000779509     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346256905
                  INT       -0.0346256905     RAT   1.0000000000
 IT   8  spin     DNS        0.0053979061
                  INT        0.0053979061     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004220391
                  INT       -0.0004220391     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002622
 <SCF>:     TOTDOSEF    28.9709155912  TOTDOSEFX   28.9709155912

 <CHRDNS>:  TOTNOS       9.0000002622  DQ           0.0000002622
 <CHRDNS>:  TOTDOS      28.9709155912  TOTDOSX     28.9709155912


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000026 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69988686


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5689   2.6068   -0.7232  -0.0115   0.03579 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6221   3.8951   -0.7321  -0.0121   0.03568 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.64
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3139  -0.0477   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3122  -0.0496   0.01181  0.00066    -4.66 v+c   -0.05
 E_band         2.87466311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.21 s      8.50
  p    2.2751   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2366  -0.0851  -0.01537  0.00073     0.63 cor    8.46
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2428  -0.0878  -0.01534  0.00072    -6.59 v+c    1.87
 E_band         3.50522515 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0020   0.00081 -0.00000     1.18 v+c    1.22
 E_band         1.26221055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0098  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2439  -0.0025  -0.01139  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2591  -0.0045  -0.01174  0.00008    -0.59 v+c   -0.34
 E_band         2.15841277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3550   3.5850    0.4598   0.0160  -0.01570 -0.00050    -0.19 cor   -1.53
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4769   0.0147  -0.01606 -0.00050     0.56 v+c   -0.97
 E_band         2.80027626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.07 s    -21.25
  p    1.8029   0.8184    0.0093   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3102   4.6082    0.7303   0.2128   0.06608 -0.00315    -2.11 cor  -21.16
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6529   6.1095    0.7453   0.2165   0.06577 -0.00317     9.93 v+c  -11.23
 E_band         3.45154812 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187877 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307701497388     
 <SCF>:   QEL    21.895138655043933     
 <SCF>:   QEL    22.987733045518336     
 <SCF>:   QEL    24.065618417977817     
 <SCF>:   QEL    13.014619507865987     
 <SCF>:   QEL    21.939057836616492     
 <SCF>:   QEL    23.029482611456498     
 <SCF>:   QEL    24.109523346967663     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.0539D-06     B =  9.9106D-07
     rms-error for type  2:  V =  8.0037D-07     B =  4.6071D-06
     rms-error for type  3:  V =  7.7288D-07     B =  1.3430D-06
     rms-error for type  4:  V =  4.2266D-06     B =  1.5909D-05
     rms-error for type  5:  V =  1.7967D-06     B =  2.3129D-06
     rms-error for type  6:  V =  1.6277D-06     B =  1.1922D-06
     rms-error for type  7:  V =  1.6420D-06     B =  1.5400D-06
     rms-error for type  8:  V =  2.3113D-06     B =  1.2803D-05
     iter.  71     average:  V =  4.2266D-06     B =  1.5909D-05

     execution time for last iteration        13.382 sec


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


 *******************************************************************************
  71 ERR 0.423E-05 0.159E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029332     2     2    core     -
          V      3  23   2  s  1/2     -42.984661     2     4    core     -
          V      3  23   2  p  1/2     -36.109022
          V      3  23   2  p  3/2     -35.588730     6    10    core     -
          V      3  23   3  s  1/2      -3.931655     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203592     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049042     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737253
          Cr     4  24   2  p  3/2     -40.103661     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013291
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648571     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161380     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716987
          Ti     6  22   2  p  3/2     -31.293998     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056114     2     2    core     -
          V      7  23   2  s  1/2     -43.012090     2     4    core     -
          V      7  23   2  p  1/2     -36.136365
          V      7  23   2  p  3/2     -35.616076     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220334     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064692     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752989
          Cr     8  24   2  p  3/2     -40.119390     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394991     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722989      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721064       345271.439     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100259       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098135        23336.900     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175511        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174675        -1182.044    -0.333
   1   2p1/2 -1/2   1   5      -3.99406025        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173840         1180.512     0.334
   1   2p1/2  1/2   1   3      -3.99406861         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173005         3543.833     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    -355.61973492     -1761355.540    -0.992
   2   1s1/2  1/2  -1   2    -355.61972786      1761355.573     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036052      -154129.278    -0.999
   2   2s1/2  1/2  -1   3     -38.13011972       154130.561     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319630       -25846.367    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313203        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606938       -45064.937     0.332
   2   2p3/2  1/2  -2   3     -31.26306777         8612.205     0.333
   2   2p1/2  1/2   1   3     -31.68613243        45071.295    -0.332
   2   2p3/2  3/2  -2   3     -31.26300354        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823844       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753808        21220.327     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633856        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610608        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397147        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587583          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420210         5198.512    -0.346
   2   3p3/2  3/2  -2   3      -1.63564776         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933748     -2023733.204    -0.991
   3   1s1/2  1/2  -1   2    -392.02932685      2023733.375     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525221      -180154.746    -0.998
   3   2s1/2  1/2  -1   3     -42.98407077       180161.224     0.998
                                                      6.478    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919573       -30275.565    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888477       -10107.223    -0.331
   3   2p1/2 -1/2   1   5     -36.10887063       -52998.874     0.330
   3   2p3/2  1/2  -2   3     -35.58857417        10076.932     0.334
   3   2p1/2  1/2   1   3     -36.10917480        53028.055    -0.333
   3   2p3/2  3/2  -2   3     -35.58826394        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319089       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011831        25386.058     1.000
                                                     -2.007     0.000

   3   3p3/2 -3/2  -2  14      -2.01562652        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459068        -1252.764    -0.289
   3   3p1/2 -1/2   1   5      -2.07507721        -6268.367     0.288
   3   3p3/2  1/2  -2   4      -2.01358925         1153.620     0.376
   3   3p1/2  1/2   1   4      -2.07608162         6367.972    -0.376
   3   3p3/2  3/2  -2   3      -2.01261901         3598.746     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.617
                                      (S)             4.642
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20360386     -2312159.069    -0.990
   4   1s1/2  1/2  -1   2    -430.20358100      2312159.504     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031578      -209101.881    -0.998
   4   2s1/2  1/2  -1   3     -48.04776776       209116.018     0.998
                                                     14.137    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466095       -35185.290    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399305       -11760.006    -0.330
   4   2p1/2 -1/2   1   5     -40.73692828       -61853.042     0.329
   4   2p3/2  1/2  -2   3     -40.10332652        11697.938     0.335
   4   2p1/2  1/2   1   3     -40.73758015        61912.688    -0.334
   4   2p3/2  3/2  -2   3     -40.10266136        35187.676     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167129       -29942.330    -1.000
   4   3s1/2  1/2  -1   3      -4.48567908        29936.260     1.000
                                                     -6.070     0.000

   4   3p3/2 -3/2  -2  14      -2.38462079        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257710        -1530.036    -0.263
   4   3p1/2 -1/2   1   5      -2.45753686        -7459.434     0.263
   4   3p3/2  1/2  -2   4      -2.38063963         1346.435     0.398
   4   3p1/2  1/2   1   4      -2.45948308         7644.399    -0.398
   4   3p3/2  3/2  -2   3      -2.37879337         4283.573     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.463
                                      (S)             8.501
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000707

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300410      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300997       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998842       -23351.195    -1.000
   5   2s1/2  1/2  -1   2      -6.76999098        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093415        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093487        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329102        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093560         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329028         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093633         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857622     -1761353.645    -0.992
   6   1s1/2  1/2  -1   2    -355.64856504      1761353.695     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139728      -154128.604    -0.999
   6   2s1/2  1/2  -1   2     -38.16136214       154128.742     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401449       -25845.851    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400367        -8615.842    -0.333
   6   2p1/2 -1/2   1   5     -31.71698162       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399285         8614.733     0.333
   6   2p1/2  1/2   1   3     -31.71699233        45067.563    -0.332
   6   2p3/2  3/2  -2   2     -31.29398204        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.561    -1.000
   6   3s1/2  1/2  -1   3      -3.39214718        21258.631     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837565        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833525         -993.762    -0.331
   6   3p1/2 -1/2   1   5      -1.70656686        -5199.738     0.331
   6   3p3/2  1/2  -2   3      -1.65829492          989.580     0.335
   6   3p1/2  1/2   1   3      -1.70660703         5203.888    -0.335
   6   3p3/2  3/2  -2   3      -1.65825466         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611758     -2023733.630    -0.991
   7   1s1/2  1/2  -1   2    -392.05611051      2023733.609     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188218      -180159.250    -0.998
   7   2s1/2  1/2  -1   3     -43.01229864       180156.915     0.998
                                                     -2.335     0.000

   7   2p3/2 -3/2  -2   9     -35.61591368       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602169       -10086.726    -0.333
   7   2p1/2 -1/2   1   5     -36.13641795       -53018.299     0.332
   7   2p3/2  1/2  -2   3     -35.61612974        10097.262     0.332
   7   2p1/2  1/2   1   3     -36.13631224        53008.165    -0.331
   7   2p3/2  3/2  -2   3     -35.61623783        30275.770     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408925       -25415.296    -1.000
   7   3s1/2  1/2  -1   3      -3.95515762        25416.111     1.000
                                                      0.815    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519536        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553770        -1185.312    -0.348
   7   3p1/2 -1/2   1   5      -2.09745996        -6350.369     0.348
   7   3p3/2  1/2  -2   3      -2.03588388         1219.512     0.318
   7   3p1/2  1/2   1   3      -2.09711252         6315.968    -0.318
   7   3p3/2  3/2  -2   3      -2.03623404         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.534
                                      (S)            -1.542
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000199

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031890     -2312162.967    -0.990
   8   1s1/2  1/2  -1   2    -430.22035008      2312161.919     0.990
                                                     -1.047     0.000

   8   2s1/2 -1/2  -1   7     -48.06147781      -209128.296    -0.998
   8   2s1/2  1/2  -1   3     -48.06790685       209092.503     0.998
                                                    -35.793     0.000

   8   2p3/2 -3/2  -2   9     -40.11687207       -35189.879    -0.998
   8   2p3/2 -1/2  -2   4     -40.11854207       -11651.706    -0.340
   8   2p1/2 -1/2   1   5     -40.75381901       -61957.846     0.339
   8   2p3/2  1/2  -2   3     -40.12022068        11808.025     0.326
   8   2p1/2  1/2   1   3     -40.75217754        61807.664    -0.325
   8   2p3/2  3/2  -2   3     -40.12190805        35183.834     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516835       -29945.703    -1.000
   8   3s1/2  1/2  -1   3      -4.51024029        29961.292     1.000
                                                     15.588    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766770        -4286.324    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196793        -1258.940    -0.486
   8   3p1/2 -1/2   1   5      -2.47481357        -7740.718     0.486
   8   3p3/2  1/2  -2   4      -2.39677215         1725.731     0.149
   8   3p1/2  1/2   1   4      -2.46998690         7270.402    -0.149
   8   3p3/2  3/2  -2   3      -2.40231391         4289.849     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.159
                                      (S)           -21.252
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537955
                  INT       -0.0330537955     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817008
                  INT       -0.0001817008     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049393
                  INT        0.0000049393     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190395478
                  INT       -0.0190395478     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009184062
                  INT       -0.0009184062     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000975738
                  INT       -0.0000975738     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497353
                  INT        0.0056497353     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036409953
                  INT       -0.0036409953     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000649373
                  INT        0.0000649373     RAT   1.0000000000
 IT   4  charge   DNS        0.0164972780
                  INT        0.0164972780     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035508176
                  INT       -0.0035508176     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139356
                  INT       -0.0000139356     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707132
                  INT       -0.0332707132     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002424713
                  INT       -0.0002424713     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004612
                  INT        0.0000004612     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860555
                  INT       -0.0523860555     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009364706
                  INT       -0.0009364706     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137756
                  INT        0.0000137756     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486350688
                  INT       -0.0486350688     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001570748
                  INT       -0.0001570748     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000779625
                  INT       -0.0000779625     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346256034
                  INT       -0.0346256034     RAT   1.0000000000
 IT   8  spin     DNS        0.0053985324
                  INT        0.0053985324     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004220712
                  INT       -0.0004220712     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000036
 <SCF>:     TOTDOSEF    28.9709192720  TOTDOSEFX   28.9709192720

 <CHRDNS>:  TOTNOS       9.0000000036  DQ           0.0000000036
 <CHRDNS>:  TOTDOS      28.9709192720  TOTDOSX     28.9709192720


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

 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    0.69988686


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636198 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5689   2.6068   -0.7233  -0.0115   0.03579 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7322  -0.0121   0.03568 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.64
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3140  -0.0477   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3123  -0.0496   0.01181  0.00066    -4.67 v+c   -0.05
 E_band         2.87466314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.21 s      8.50
  p    2.2751   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2367  -0.0851  -0.01538  0.00073     0.63 cor    8.46
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2429  -0.0878  -0.01535  0.00072    -6.59 v+c    1.87
 E_band         3.50522510 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0020   0.00081 -0.00000     1.18 v+c    1.22
 E_band         1.26221055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0098  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2439  -0.0025  -0.01139  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2591  -0.0045  -0.01175  0.00008    -0.59 v+c   -0.34
 E_band         2.15841275 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4599   0.0160  -0.01570 -0.00050    -0.19 cor   -1.53
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4770   0.0147  -0.01606 -0.00050     0.56 v+c   -0.97
 E_band         2.80027626 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.07 s    -21.25
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3102   4.6082    0.7303   0.2128   0.06608 -0.00315    -2.11 cor  -21.16
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6528   6.1095    0.7454   0.2165   0.06578 -0.00317     9.93 v+c  -11.23
 E_band         3.45154805 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187874 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307730021265     
 <SCF>:   QEL    21.895138692284462     
 <SCF>:   QEL    22.987733079830669     
 <SCF>:   QEL    24.065618455721900     
 <SCF>:   QEL    13.014619492555504     
 <SCF>:   QEL    21.939057807346739     
 <SCF>:   QEL    23.029482590812080     
 <SCF>:   QEL    24.109523287999949     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.7893D-06     B =  9.7620D-07
     rms-error for type  2:  V =  1.0044D-06     B =  4.4248D-06
     rms-error for type  3:  V =  6.4642D-07     B =  1.1047D-06
     rms-error for type  4:  V =  3.8389D-06     B =  1.5170D-05
     rms-error for type  5:  V =  1.5980D-06     B =  2.2403D-06
     rms-error for type  6:  V =  1.5355D-06     B =  1.3203D-06
     rms-error for type  7:  V =  1.5248D-06     B =  1.4343D-06
     rms-error for type  8:  V =  1.9764D-06     B =  1.3277D-05
     iter.  72     average:  V =  3.8389D-06     B =  1.5170D-05

     execution time for last iteration        13.378 sec


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


 *******************************************************************************
  72 ERR 0.384E-05 0.152E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075547
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013291
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136364
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220328     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064690     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752987
          Cr     8  24   2  p  3/2     -40.119387     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722964      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721037       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100269       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098143        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175517        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174681        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406031        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173845         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406866         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173010         3543.832     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    -355.61973071     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972365      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035886      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011818       154130.556     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319437       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313012        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606749       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306590         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68613050        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300169        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823822       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753821        21220.326     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633835        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610599        -1000.927    -0.320
   2   3p1/2 -1/2   1   5      -1.68397149        -5174.539     0.320
   2   3p3/2  1/2  -2   3      -1.63587586          977.013     0.346
   2   3p1/2  1/2   1   3      -1.68420200         5198.506    -0.346
   2   3p3/2  3/2  -2   3      -1.63564790         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933294     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932232      2023733.371     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525048      -180154.740    -0.998
   3   2s1/2  1/2  -1   3     -42.98406877       180161.220     0.998
                                                      6.480    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919366       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888263       -10107.226    -0.331
   3   2p1/2 -1/2   1   5     -36.10886840       -52998.869     0.330
   3   2p3/2  1/2  -2   3     -35.58857196        10076.928     0.334
   3   2p1/2  1/2   1   3     -36.10917264        53028.057    -0.333
   3   2p3/2  3/2  -2   3     -35.58826166        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319115       -25388.063    -1.000
   3   3s1/2  1/2  -1   3      -3.93011785        25386.056     1.000
                                                     -2.008     0.000

   3   3p3/2 -3/2  -2  14      -2.01562678        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459069        -1252.777    -0.289
   3   3p1/2 -1/2   1   5      -2.07507701        -6268.354     0.288
   3   3p3/2  1/2  -2   4      -2.01358903         1153.610     0.376
   3   3p1/2  1/2   1   4      -2.07608166         6367.982    -0.376
   3   3p3/2  3/2  -2   3      -2.01261857         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.618
                                      (S)             4.643
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359641     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357354      2312159.497     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031367      -209101.867    -0.998
   4   2s1/2  1/2  -1   3     -48.04776378       209116.014     0.998
                                                     14.148    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465812       -35185.287    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398973       -11760.028    -0.330
   4   2p1/2 -1/2   1   5     -40.73692444       -61853.017     0.329
   4   2p3/2  1/2  -2   3     -40.10332272        11697.914     0.335
   4   2p1/2  1/2   1   3     -40.73757679        61912.706    -0.334
   4   2p3/2  3/2  -2   3     -40.10265707        35187.675     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167336       -29942.329    -1.000
   4   3s1/2  1/2  -1   3      -4.48567667        29936.255     1.000
                                                     -6.074     0.000

   4   3p3/2 -3/2  -2  14      -2.38462283        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257753        -1530.120    -0.263
   4   3p1/2 -1/2   1   5      -2.45753612        -7459.348     0.263
   4   3p3/2  1/2  -2   4      -2.38063861         1346.381     0.398
   4   3p1/2  1/2   1   4      -2.45948379         7644.453    -0.398
   4   3p3/2  3/2  -2   3      -2.37879104         4283.572     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.470
                                      (S)             8.508
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000708

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300413      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41301000       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998828       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999084        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093402        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093474        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329089        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093547         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329015         6010.782    -0.333
   5   2p3/2  3/2  -2   2      -3.98093619         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857378     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856260      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139656      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136145       154128.739     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401358       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400277        -8615.841    -0.333
   6   2p1/2 -1/2   1   5     -31.71698072       -45066.475     0.332
   6   2p3/2  1/2  -2   3     -31.29399197         8614.733     0.333
   6   2p1/2  1/2   1   3     -31.71699142        45067.562    -0.332
   6   2p3/2  3/2  -2   2     -31.29398116        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214719        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837556        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833519         -993.761    -0.331
   6   3p1/2 -1/2   1   5      -1.70656683        -5199.740     0.331
   6   3p3/2  1/2  -2   3      -1.65829489          989.582     0.335
   6   3p1/2  1/2   1   3      -1.70660696         5203.887    -0.335
   6   3p3/2  3/2  -2   3      -1.65825466         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611447     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610741      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188093      -180159.247    -0.998
   7   2s1/2  1/2  -1   3     -43.01229770       180156.910     0.998
                                                     -2.337     0.000

   7   2p3/2 -3/2  -2   9     -35.61591224       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602032       -10086.722    -0.333
   7   2p1/2 -1/2   1   5     -36.13641665       -53018.301     0.332
   7   2p3/2  1/2  -2   3     -35.61612845        10097.266     0.332
   7   2p1/2  1/2   1   3     -36.13631086        53008.160    -0.331
   7   2p3/2  3/2  -2   3     -35.61623663        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408876       -25415.295    -1.000
   7   3s1/2  1/2  -1   3      -3.95515792        25416.110     1.000
                                                      0.815    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519489        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553748        -1185.300    -0.348
   7   3p1/2 -1/2   1   5      -2.09746001        -6350.381     0.348
   7   3p3/2  1/2  -2   3      -2.03588392         1219.525     0.318
   7   3p1/2  1/2   1   3      -2.09711231         6315.955    -0.318
   7   3p3/2  3/2  -2   3      -2.03623433         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.535
                                      (S)            -1.543
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000199

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031262     -2312162.961    -0.990
   8   1s1/2  1/2  -1   2    -430.22034382      2312161.913     0.990
                                                     -1.048     0.000

   8   2s1/2 -1/2  -1   7     -48.06147448      -209128.294    -0.998
   8   2s1/2  1/2  -1   3     -48.06790562       209092.490     0.998
                                                    -35.804     0.000

   8   2p3/2 -3/2  -2   9     -40.11686851       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853905       -11651.680    -0.340
   8   2p1/2 -1/2   1   5     -40.75381651       -61957.867     0.339
   8   2p3/2  1/2  -2   3     -40.12021822        11808.050     0.326
   8   2p1/2  1/2   1   3     -40.75217451        61807.635    -0.325
   8   2p3/2  3/2  -2   3     -40.12190615        35183.831     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516572       -29945.699    -1.000
   8   3s1/2  1/2  -1   3      -4.51024253        29961.293     1.000
                                                     15.594    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766515        -4286.323    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196659        -1258.903    -0.486
   8   3p1/2 -1/2   1   5      -2.47481452        -7740.755     0.486
   8   3p3/2  1/2  -2   4      -2.39677230         1725.848     0.149
   8   3p1/2  1/2   1   4      -2.46998634         7270.284    -0.149
   8   3p3/2  3/2  -2   3      -2.40231607         4289.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.166
                                      (S)           -21.258
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537808
                  INT       -0.0330537808     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817243
                  INT       -0.0001817243     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049408
                  INT        0.0000049408     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190396648
                  INT       -0.0190396648     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009186206
                  INT       -0.0009186206     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976035
                  INT       -0.0000976035     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497336
                  INT        0.0056497336     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036422936
                  INT       -0.0036422936     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000649673
                  INT        0.0000649673     RAT   1.0000000000
 IT   4  charge   DNS        0.0164971950
                  INT        0.0164971950     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035520567
                  INT       -0.0035520567     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139600
                  INT       -0.0000139600     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707112
                  INT       -0.0332707112     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002425349
                  INT       -0.0002425349     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004635
                  INT        0.0000004635     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523860568
                  INT       -0.0523860568     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009366276
                  INT       -0.0009366276     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137858
                  INT        0.0000137858     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486350132
                  INT       -0.0486350132     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001567324
                  INT       -0.0001567324     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000779963
                  INT       -0.0000779963     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346253115
                  INT       -0.0346253115     RAT   1.0000000000
 IT   8  spin     DNS        0.0054007596
                  INT        0.0054007596     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004222099
                  INT       -0.0004222099     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000951
 <SCF>:     TOTDOSEF    28.9709238056  TOTDOSEFX   28.9709238056

 <CHRDNS>:  TOTNOS       9.0000000951  DQ           0.0000000951
 <CHRDNS>:  TOTDOS      28.9709238056  TOTDOSX     28.9709238056


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000010 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69988686


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0346   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7235  -0.0115   0.03581 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7324  -0.0121   0.03570 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.64
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3141  -0.0477   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3124  -0.0496   0.01181  0.00066    -4.67 v+c   -0.05
 E_band         2.87466325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.22 s      8.51
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2369  -0.0851  -0.01540  0.00073     0.63 cor    8.47
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2431  -0.0878  -0.01537  0.00072    -6.60 v+c    1.87
 E_band         3.50522509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081 -0.00000     1.18 v+c    1.22
 E_band         1.26221048 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0098  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2441  -0.0025  -0.01140  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8084   3.9391    0.2593  -0.0045  -0.01175  0.00008    -0.59 v+c   -0.34
 E_band         2.15841257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4601   0.0161  -0.01571 -0.00050    -0.19 cor   -1.53
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4772   0.0148  -0.01607 -0.00050     0.56 v+c   -0.97
 E_band         2.80027616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.08 s    -21.26
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3102   4.6082    0.7306   0.2129   0.06610 -0.00315    -2.11 cor  -21.17
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6528   6.1095    0.7456   0.2166   0.06580 -0.00317     9.93 v+c  -11.24
 E_band         3.45154757 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187858 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964307944168288     
 <SCF>:   QEL    21.895138838364179     
 <SCF>:   QEL    22.987733268710759     
 <SCF>:   QEL    24.065618854491881     
 <SCF>:   QEL    13.014619294287890     
 <SCF>:   QEL    21.939057529144659     
 <SCF>:   QEL    23.029482470888421     
 <SCF>:   QEL    24.109522895399646     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.8957D-07     B =  5.5141D-07
     rms-error for type  2:  V =  8.7693D-07     B =  2.4977D-06
     rms-error for type  3:  V =  1.8280D-07     B =  1.7252D-06
     rms-error for type  4:  V =  4.7900D-07     B =  1.2316D-05
     rms-error for type  5:  V =  5.1705D-07     B =  1.6899D-06
     rms-error for type  6:  V =  3.3937D-07     B =  1.3711D-06
     rms-error for type  7:  V =  2.2669D-07     B =  1.5384D-06
     rms-error for type  8:  V =  3.7291D-07     B =  1.5102D-05
     iter.  73     average:  V =  8.7693D-07     B =  1.5102D-05

     execution time for last iteration        13.382 sec


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


 *******************************************************************************
  73 ERR 0.877E-06 0.151E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619725     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130238     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686098
          Ti     2  22   2  p  3/2     -31.263097     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029326     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203582     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648567     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722958      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721031       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100273       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098147        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175520        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174684        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406034        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173848         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406869         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173013         3543.832     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    -355.61972901     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972194      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035820      -154129.272    -0.999
   2   2s1/2  1/2  -1   3     -38.13011752       154130.554     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319360       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312935        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606671       -45064.935     0.332
   2   2p3/2  1/2  -2   3     -31.26306512         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68612972        45071.290    -0.332
   2   2p3/2  3/2  -2   3     -31.26300092        25846.583     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823818       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753819        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633832        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610596        -1000.927    -0.320
   2   3p1/2 -1/2   1   5      -1.68397146        -5174.539     0.320
   2   3p3/2  1/2  -2   3      -1.63587584          977.013     0.346
   2   3p1/2  1/2   1   3      -1.68420197         5198.505    -0.346
   2   3p3/2  3/2  -2   3      -1.63564789         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933117     -2023733.199    -0.991
   3   1s1/2  1/2  -1   2    -392.02932054      2023733.370     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525002      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406778       180161.219     0.998
                                                      6.483    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919303       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888185       -10107.233    -0.331
   3   2p1/2 -1/2   1   5     -36.10886748       -52998.861     0.330
   3   2p3/2  1/2  -2   3     -35.58857105        10076.921     0.334
   3   2p1/2  1/2   1   3     -36.10917186        53028.062    -0.333
   3   2p3/2  3/2  -2   3     -35.58826060        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319178       -25388.063    -1.000
   3   3s1/2  1/2  -1   3      -3.93011710        25386.054     1.000
                                                     -2.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01562740        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459084        -1252.803    -0.289
   3   3p1/2 -1/2   1   5      -2.07507677        -6268.328     0.288
   3   3p3/2  1/2  -2   4      -2.01358872         1153.591     0.376
   3   3p1/2  1/2   1   4      -2.07608186         6368.001    -0.376
   3   3p3/2  3/2  -2   3      -2.01261785         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.620
                                      (S)             4.645
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359358     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20357072      2312159.495     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031350      -209101.858    -0.998
   4   2s1/2  1/2  -1   3     -48.04776167       209116.016     0.998
                                                     14.158    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465755       -35185.285    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398865       -11760.051    -0.330
   4   2p1/2 -1/2   1   5     -40.73692285       -61852.992     0.329
   4   2p3/2  1/2  -2   3     -40.10332113        11697.891     0.335
   4   2p1/2  1/2   1   3     -40.73757569        61912.727    -0.334
   4   2p3/2  3/2  -2   3     -40.10265498        35187.675     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167558       -29942.330    -1.000
   4   3s1/2  1/2  -1   3      -4.48567430        29936.251     1.000
                                                     -6.079     0.000

   4   3p3/2 -3/2  -2  14      -2.38462499        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257806        -1530.206    -0.263
   4   3p1/2 -1/2   1   5      -2.45753547        -7459.261     0.263
   4   3p3/2  1/2  -2   4      -2.38063766         1346.326     0.398
   4   3p1/2  1/2   1   4      -2.45948462         7644.508    -0.398
   4   3p3/2  3/2  -2   3      -2.37878874         4283.572     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.476
                                      (S)             8.515
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000708

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300419      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41301007       345275.436     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998824       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999081        23351.216     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093398        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093471        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329086        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093544         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329012         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093617         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857290     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.64856172      1761353.691     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139626      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136125       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401323       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400245        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698041       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399166         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699109        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398088        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226101       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214731        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837541        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833513         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656685        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829492          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660690         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825478         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611336     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610629      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188031      -180159.247    -0.998
   7   2s1/2  1/2  -1   3     -43.01229756       180156.908     0.998
                                                     -2.340     0.000

   7   2p3/2 -3/2  -2   9     -35.61591159       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601980       -10086.716    -0.333
   7   2p1/2 -1/2   1   5     -36.13641624       -53018.306     0.332
   7   2p3/2  1/2  -2   3     -35.61612806        10097.272     0.332
   7   2p1/2  1/2   1   3     -36.13631033        53008.153    -0.331
   7   2p3/2  3/2  -2   3     -35.61623636        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408811       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515850        25416.110     1.000
                                                      0.816    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519425        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553723        -1185.281    -0.348
   7   3p1/2 -1/2   1   5      -2.09746018        -6350.400     0.348
   7   3p3/2  1/2  -2   3      -2.03588407         1219.546     0.318
   7   3p1/2  1/2   1   3      -2.09711208         6315.934    -0.318
   7   3p3/2  3/2  -2   3      -2.03623490         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.537
                                      (S)            -1.545
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031024     -2312162.959    -0.990
   8   1s1/2  1/2  -1   2    -430.22034145      2312161.911     0.990
                                                     -1.048     0.000

   8   2s1/2 -1/2  -1   7     -48.06147293      -209128.295    -0.998
   8   2s1/2  1/2  -1   3     -48.06790540       209092.483     0.998
                                                    -35.812     0.000

   8   2p3/2 -3/2  -2   9     -40.11686694       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853783       -11651.664    -0.340
   8   2p1/2 -1/2   1   5     -40.75381563       -61957.881     0.339
   8   2p3/2  1/2  -2   3     -40.12021734        11808.067     0.326
   8   2p1/2  1/2   1   3     -40.75217328        61807.618    -0.325
   8   2p3/2  3/2  -2   3     -40.12190562        35183.829     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516406       -29945.696    -1.000
   8   3s1/2  1/2  -1   3      -4.51024396        29961.293     1.000
                                                     15.597    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766353        -4286.322    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196575        -1258.879    -0.486
   8   3p1/2 -1/2   1   5      -2.47481513        -7740.779     0.486
   8   3p3/2  1/2  -2   4      -2.39677241         1725.922     0.149
   8   3p1/2  1/2   1   4      -2.46998600         7270.209    -0.149
   8   3p3/2  3/2  -2   3      -2.40231746         4289.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.170
                                      (S)           -21.263
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537676
                  INT       -0.0330537676     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817342
                  INT       -0.0001817342     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049418
                  INT        0.0000049418     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190397534
                  INT       -0.0190397534     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009188268
                  INT       -0.0009188268     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976164
                  INT       -0.0000976164     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497479
                  INT        0.0056497479     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036434889
                  INT       -0.0036434889     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650037
                  INT        0.0000650037     RAT   1.0000000000
 IT   4  charge   DNS        0.0164971280
                  INT        0.0164971280     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035531039
                  INT       -0.0035531039     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139811
                  INT       -0.0000139811     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707081
                  INT       -0.0332707081     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002425836
                  INT       -0.0002425836     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004655
                  INT        0.0000004655     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523860594
                  INT       -0.0523860594     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009367173
                  INT       -0.0009367173     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137994
                  INT        0.0000137994     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486349628
                  INT       -0.0486349628     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001562364
                  INT       -0.0001562364     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780290
                  INT       -0.0000780290     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346250727
                  INT       -0.0346250727     RAT   1.0000000000
 IT   8  spin     DNS        0.0054025914
                  INT        0.0054025914     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004223088
                  INT       -0.0004223088     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999263
 <SCF>:     TOTDOSEF    28.9709284727  TOTDOSEFX   28.9709284727

 <CHRDNS>:  TOTNOS       8.9999999263  DQ          -0.0000000737
 <CHRDNS>:  TOTDOS      28.9709284727  TOTDOSX     28.9709284727


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

 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    0.69988686


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7238  -0.0115   0.03582 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7327  -0.0121   0.03571 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563182 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3142  -0.0478   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3124  -0.0496   0.01181  0.00066    -4.67 v+c   -0.05
 E_band         2.87466332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.22 s      8.51
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2371  -0.0852  -0.01541  0.00073     0.63 cor    8.48
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2434  -0.0879  -0.01539  0.00072    -6.60 v+c    1.87
 E_band         3.50522496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.18 v+c    1.22
 E_band         1.26221047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2442  -0.0024  -0.01140  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2594  -0.0045  -0.01176  0.00008    -0.59 v+c   -0.34
 E_band         2.15841251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4603   0.0161  -0.01572 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4774   0.0148  -0.01607 -0.00050     0.57 v+c   -0.97
 E_band         2.80027617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.08 s    -21.26
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3101   4.6082    0.7308   0.2129   0.06612 -0.00315    -2.11 cor  -21.17
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6528   6.1095    0.7459   0.2166   0.06581 -0.00317     9.93 v+c  -11.24
 E_band         3.45154736 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187851 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308052066354     
 <SCF>:   QEL    21.895138851296686     
 <SCF>:   QEL    22.987733329622941     
 <SCF>:   QEL    24.065618959852429     
 <SCF>:   QEL    13.014619223305397     
 <SCF>:   QEL    21.939057430208596     
 <SCF>:   QEL    23.029482432848116     
 <SCF>:   QEL    24.109522748601805     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.6318D-07     B =  4.9468D-07
     rms-error for type  2:  V =  6.3919D-07     B =  1.8869D-06
     rms-error for type  3:  V =  1.4963D-07     B =  1.2506D-06
     rms-error for type  4:  V =  6.1210D-07     B =  1.0311D-05
     rms-error for type  5:  V =  3.9636D-07     B =  1.4761D-06
     rms-error for type  6:  V =  2.5281D-07     B =  1.7413D-06
     rms-error for type  7:  V =  6.3654D-07     B =  1.2998D-06
     rms-error for type  8:  V =  9.7877D-07     B =  1.6452D-05
     iter.  74     average:  V =  9.7877D-07     B =  1.6452D-05

     execution time for last iteration        13.387 sec


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


 *******************************************************************************
  74 ERR 0.979E-06 0.165E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994065
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619726     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130238     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686098
          Ti     2  22   2  p  3/2     -31.263097     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029326     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203583     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648567     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722959      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721032       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100272       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098146        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175520        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174683        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406033        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173848         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406869         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173012         3543.832     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    -355.61972939     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972233      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035836      -154129.272    -0.999
   2   2s1/2  1/2  -1   3     -38.13011767       154130.554     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319377       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312953        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606688       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306530         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68612990        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300109        25846.583     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823819       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753820        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633833        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610597        -1000.927    -0.320
   2   3p1/2 -1/2   1   5      -1.68397147        -5174.539     0.320
   2   3p3/2  1/2  -2   3      -1.63587585          977.013     0.346
   2   3p1/2  1/2   1   3      -1.68420199         5198.505    -0.346
   2   3p3/2  3/2  -2   3      -1.63564790         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933156     -2023733.199    -0.991
   3   1s1/2  1/2  -1   2    -392.02932093      2023733.370     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525015      -180154.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98406797       180161.219     0.998
                                                      6.482    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919318       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888203       -10107.232    -0.331
   3   2p1/2 -1/2   1   5     -36.10886767       -52998.862     0.330
   3   2p3/2  1/2  -2   3     -35.58857124        10076.922     0.334
   3   2p1/2  1/2   1   3     -36.10917203        53028.062    -0.333
   3   2p3/2  3/2  -2   3     -35.58826081        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319170       -25388.063    -1.000
   3   3s1/2  1/2  -1   3      -3.93011720        25386.055     1.000
                                                     -2.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01562733        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459082        -1252.800    -0.289
   3   3p1/2 -1/2   1   5      -2.07507680        -6268.331     0.288
   3   3p3/2  1/2  -2   4      -2.01358877         1153.593     0.376
   3   3p1/2  1/2   1   4      -2.07608184         6367.998    -0.376
   3   3p3/2  3/2  -2   3      -2.01261794         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.619
                                      (S)             4.645
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359420     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20357133      2312159.495     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031365      -209101.859    -0.998
   4   2s1/2  1/2  -1   3     -48.04776202       209116.016     0.998
                                                     14.157    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465776       -35185.285    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398892       -11760.049    -0.330
   4   2p1/2 -1/2   1   5     -40.73692317       -61852.995     0.329
   4   2p3/2  1/2  -2   3     -40.10332145        11697.893     0.335
   4   2p1/2  1/2   1   3     -40.73757596        61912.725    -0.334
   4   2p3/2  3/2  -2   3     -40.10265535        35187.675     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167535       -29942.330    -1.000
   4   3s1/2  1/2  -1   3      -4.48567457        29936.252     1.000
                                                     -6.078     0.000

   4   3p3/2 -3/2  -2  14      -2.38462477        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257801        -1530.197    -0.263
   4   3p1/2 -1/2   1   5      -2.45753555        -7459.270     0.263
   4   3p3/2  1/2  -2   4      -2.38063777         1346.332     0.398
   4   3p1/2  1/2   1   4      -2.45948454         7644.502    -0.398
   4   3p3/2  3/2  -2   3      -2.37878900         4283.572     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.476
                                      (S)             8.514
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000708

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300417      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41301005       345275.436     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998825       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999082        23351.216     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093399        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093472        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329087        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093545         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329012         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093618         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857308     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.64856189      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136129       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401330       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400251        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698047       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399173         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699116        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398094        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226103       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214730        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837543        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833514         -993.757    -0.331
   6   3p1/2 -1/2   1   5      -1.70656686        -5199.744     0.331
   6   3p3/2  1/2  -2   3      -1.65829492          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660691         5203.883    -0.335
   6   3p3/2  3/2  -2   3      -1.65825477         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611359     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610652      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188043      -180159.248    -0.998
   7   2s1/2  1/2  -1   3     -43.01229761       180156.908     0.998
                                                     -2.339     0.000

   7   2p3/2 -3/2  -2   9     -35.61591171       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601991       -10086.717    -0.333
   7   2p1/2 -1/2   1   5     -36.13641633       -53018.306     0.332
   7   2p3/2  1/2  -2   3     -35.61612815        10097.271     0.332
   7   2p1/2  1/2   1   3     -36.13631044        53008.154    -0.331
   7   2p3/2  3/2  -2   3     -35.61623643        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408820       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515842        25416.110     1.000
                                                      0.816    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519434        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553727        -1185.284    -0.348
   7   3p1/2 -1/2   1   5      -2.09746016        -6350.397     0.348
   7   3p3/2  1/2  -2   3      -2.03588405         1219.543     0.318
   7   3p1/2  1/2   1   3      -2.09711212         6315.937    -0.318
   7   3p3/2  3/2  -2   3      -2.03623482         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.536
                                      (S)            -1.544
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031070     -2312162.959    -0.990
   8   1s1/2  1/2  -1   2    -430.22034191      2312161.911     0.990
                                                     -1.048     0.000

   8   2s1/2 -1/2  -1   7     -48.06147312      -209128.295    -0.998
   8   2s1/2  1/2  -1   3     -48.06790552       209092.484     0.998
                                                    -35.811     0.000

   8   2p3/2 -3/2  -2   9     -40.11686715       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853802       -11651.665    -0.340
   8   2p1/2 -1/2   1   5     -40.75381581       -61957.880     0.339
   8   2p3/2  1/2  -2   3     -40.12021752        11808.066     0.326
   8   2p1/2  1/2   1   3     -40.75217348        61807.619    -0.325
   8   2p3/2  3/2  -2   3     -40.12190578        35183.830     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516414       -29945.697    -1.000
   8   3s1/2  1/2  -1   3      -4.51024390        29961.294     1.000
                                                     15.597    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766362        -4286.322    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196579        -1258.880    -0.486
   8   3p1/2 -1/2   1   5      -2.47481511        -7740.778     0.486
   8   3p3/2  1/2  -2   4      -2.39677241         1725.919     0.149
   8   3p1/2  1/2   1   4      -2.46998603         7270.212    -0.149
   8   3p3/2  3/2  -2   3      -2.40231740         4289.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.170
                                      (S)           -21.262
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537693
                  INT       -0.0330537693     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817356
                  INT       -0.0001817356     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049418
                  INT        0.0000049418     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190397447
                  INT       -0.0190397447     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009188144
                  INT       -0.0009188144     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976163
                  INT       -0.0000976163     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497442
                  INT        0.0056497442     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036433829
                  INT       -0.0036433829     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000649996
                  INT        0.0000649996     RAT   1.0000000000
 IT   4  charge   DNS        0.0164971314
                  INT        0.0164971314     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035530205
                  INT       -0.0035530205     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139787
                  INT       -0.0000139787     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707089
                  INT       -0.0332707089     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002425809
                  INT       -0.0002425809     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004653
                  INT        0.0000004653     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523860599
                  INT       -0.0523860599     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009367184
                  INT       -0.0009367184     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137976
                  INT        0.0000137976     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486349693
                  INT       -0.0486349693     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001563079
                  INT       -0.0001563079     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780256
                  INT       -0.0000780256     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346250925
                  INT       -0.0346250925     RAT   1.0000000000
 IT   8  spin     DNS        0.0054024413
                  INT        0.0054024413     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004223027
                  INT       -0.0004223027     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000401
 <SCF>:     TOTDOSEF    28.9709275992  TOTDOSEFX   28.9709275992

 <CHRDNS>:  TOTNOS       9.0000000401  DQ           0.0000000401
 <CHRDNS>:  TOTDOS      28.9709275992  TOTDOSX     28.9709275992


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69988686


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7238  -0.0115   0.03582 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7326  -0.0121   0.03571 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563181 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.64
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3142  -0.0478   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3124  -0.0496   0.01181  0.00066    -4.67 v+c   -0.05
 E_band         2.87466330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.22 s      8.51
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2371  -0.0852  -0.01541  0.00073     0.63 cor    8.48
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2433  -0.0879  -0.01538  0.00072    -6.60 v+c    1.87
 E_band         3.50522496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.18 v+c    1.22
 E_band         1.26221047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2442  -0.0024  -0.01140  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2594  -0.0045  -0.01176  0.00008    -0.59 v+c   -0.34
 E_band         2.15841253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4602   0.0161  -0.01572 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4774   0.0148  -0.01607 -0.00050     0.57 v+c   -0.97
 E_band         2.80027617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.08 s    -21.26
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3101   4.6082    0.7308   0.2129   0.06612 -0.00315    -2.11 cor  -21.17
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6528   6.1095    0.7459   0.2166   0.06581 -0.00317     9.93 v+c  -11.24
 E_band         3.45154737 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187851 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308028486075     
 <SCF>:   QEL    21.895138827394259     
 <SCF>:   QEL    22.987733309867707     
 <SCF>:   QEL    24.065618924930046     
 <SCF>:   QEL    13.014619244651701     
 <SCF>:   QEL    21.939057462114885     
 <SCF>:   QEL    23.029482445600706     
 <SCF>:   QEL    24.109522780976409     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.3144D-07     B =  5.1044D-07
     rms-error for type  2:  V =  5.3248D-07     B =  1.9576D-06
     rms-error for type  3:  V =  1.4002D-07     B =  1.3519D-06
     rms-error for type  4:  V =  3.4996D-07     B =  1.0595D-05
     rms-error for type  5:  V =  2.8678D-07     B =  1.5098D-06
     rms-error for type  6:  V =  1.7461D-07     B =  1.6865D-06
     rms-error for type  7:  V =  4.6008D-07     B =  1.3550D-06
     rms-error for type  8:  V =  7.8703D-07     B =  1.6237D-05
     iter.  75     average:  V =  7.8703D-07     B =  1.6237D-05

     execution time for last iteration        13.385 sec


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


 *******************************************************************************
  75 ERR 0.787E-06 0.162E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619726     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130238     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686098
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029326     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203583     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769990     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722958      -345271.424    -0.997
   1   1s1/2  1/2  -1   2    -109.38721031       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100271       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098145        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175519        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174683        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406032        -6004.346     0.332
   1   2p3/2  1/2  -2   3      -3.96173847         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406868         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173012         3543.832     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    -355.61972955     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972248      1761355.569     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035842      -154129.272    -0.999
   2   2s1/2  1/2  -1   3     -38.13011774       154130.554     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319385       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26312961        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606696       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306538         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68612998        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300117        25846.583     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823821       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753822        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633834        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610598        -1000.927    -0.320
   2   3p1/2 -1/2   1   5      -1.68397149        -5174.539     0.320
   2   3p3/2  1/2  -2   3      -1.63587586          977.013     0.346
   2   3p1/2  1/2   1   3      -1.68420200         5198.505    -0.346
   2   3p3/2  3/2  -2   3      -1.63564791         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933168     -2023733.199    -0.991
   3   1s1/2  1/2  -1   2    -392.02932105      2023733.370     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525021      -180154.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98406798       180161.220     0.998
                                                      6.483    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919325       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888208       -10107.233    -0.331
   3   2p1/2 -1/2   1   5     -36.10886771       -52998.862     0.330
   3   2p3/2  1/2  -2   3     -35.58857128        10076.921     0.334
   3   2p1/2  1/2   1   3     -36.10917209        53028.062    -0.333
   3   2p3/2  3/2  -2   3     -35.58826084        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319177       -25388.063    -1.000
   3   3s1/2  1/2  -1   3      -3.93011715        25386.055     1.000
                                                     -2.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01562739        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459084        -1252.802    -0.289
   3   3p1/2 -1/2   1   5      -2.07507679        -6268.329     0.288
   3   3p3/2  1/2  -2   4      -2.01358875         1153.592     0.376
   3   3p1/2  1/2   1   4      -2.07608186         6368.000    -0.376
   3   3p3/2  3/2  -2   3      -2.01261789         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.620
                                      (S)             4.645
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359435     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20357148      2312159.496     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031383      -209101.859    -0.998
   4   2s1/2  1/2  -1   3     -48.04776194       209116.017     0.998
                                                     14.159    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465792       -35185.285    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398901       -11760.052    -0.330
   4   2p1/2 -1/2   1   5     -40.73692320       -61852.992     0.329
   4   2p3/2  1/2  -2   3     -40.10332148        11697.890     0.335
   4   2p1/2  1/2   1   3     -40.73757606        61912.728    -0.334
   4   2p3/2  3/2  -2   3     -40.10265531        35187.675     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167566       -29942.330    -1.000
   4   3s1/2  1/2  -1   3      -4.48567427        29936.251     1.000
                                                     -6.079     0.000

   4   3p3/2 -3/2  -2  14      -2.38462507        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257809        -1530.208    -0.263
   4   3p1/2 -1/2   1   5      -2.45753547        -7459.259     0.263
   4   3p3/2  1/2  -2   4      -2.38063765         1346.324     0.398
   4   3p1/2  1/2   1   4      -2.45948466         7644.509    -0.398
   4   3p3/2  3/2  -2   3      -2.37878870         4283.572     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.476
                                      (S)             8.515
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000708

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300414      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41301002       345275.436     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998824       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999081        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093398        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093471        -1182.351    -0.333
   5   2p1/2 -1/2   1   6      -4.01329086        -6010.920     0.333
   5   2p3/2  1/2  -2   3      -3.98093544         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329011         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093617         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857309     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.64856191      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136130       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401330       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400252        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698048       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399173         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699116        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398095        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226103       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214731        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837543        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833514         -993.757    -0.331
   6   3p1/2 -1/2   1   5      -1.70656686        -5199.744     0.331
   6   3p3/2  1/2  -2   3      -1.65829493          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660691         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825477         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611362     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610655      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188041      -180159.248    -0.998
   7   2s1/2  1/2  -1   3     -43.01229763       180156.908     0.998
                                                     -2.339     0.000

   7   2p3/2 -3/2  -2   9     -35.61591171       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601991       -10086.716    -0.333
   7   2p1/2 -1/2   1   5     -36.13641634       -53018.306     0.332
   7   2p3/2  1/2  -2   3     -35.61612816        10097.272     0.332
   7   2p1/2  1/2   1   3     -36.13631044        53008.154    -0.331
   7   2p3/2  3/2  -2   3     -35.61623645        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408816       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515846        25416.110     1.000
                                                      0.816    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519430        -3605.872    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553726        -1185.282    -0.348
   7   3p1/2 -1/2   1   5      -2.09746017        -6350.398     0.348
   7   3p3/2  1/2  -2   3      -2.03588407         1219.544     0.318
   7   3p1/2  1/2   1   3      -2.09711210         6315.935    -0.318
   7   3p3/2  3/2  -2   3      -2.03623487         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.537
                                      (S)            -1.545
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031071     -2312162.959    -0.990
   8   1s1/2  1/2  -1   2    -430.22034192      2312161.911     0.990
                                                     -1.048     0.000

   8   2s1/2 -1/2  -1   7     -48.06147289      -209128.296    -0.998
   8   2s1/2  1/2  -1   3     -48.06790567       209092.483     0.998
                                                    -35.813     0.000

   8   2p3/2 -3/2  -2   9     -40.11686697       -35189.878    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853794       -11651.661    -0.340
   8   2p1/2 -1/2   1   5     -40.75381582       -61957.884     0.339
   8   2p3/2  1/2  -2   3     -40.12021754        11808.071     0.326
   8   2p1/2  1/2   1   3     -40.75217340        61807.615    -0.325
   8   2p3/2  3/2  -2   3     -40.12190590        35183.829     0.998
                                                      0.091     0.000

   8   3s1/2 -1/2  -1  11      -4.49516369       -29945.696    -1.000
   8   3s1/2  1/2  -1   3      -4.51024431        29961.294     1.000
                                                     15.598    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766317        -4286.322    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196557        -1258.873    -0.486
   8   3p1/2 -1/2   1   5      -2.47481530        -7740.785     0.486
   8   3p3/2  1/2  -2   4      -2.39677246         1725.940     0.149
   8   3p1/2  1/2   1   4      -2.46998594         7270.191    -0.149
   8   3p3/2  3/2  -2   3      -2.40231781         4289.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.171
                                      (S)           -21.264
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001383


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537659
                  INT       -0.0330537659     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817432
                  INT       -0.0001817432     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049421
                  INT        0.0000049421     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190397710
                  INT       -0.0190397710     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009188599
                  INT       -0.0009188599     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976217
                  INT       -0.0000976217     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497398
                  INT        0.0056497398     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036435997
                  INT       -0.0036435997     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650040
                  INT        0.0000650040     RAT   1.0000000000
 IT   4  charge   DNS        0.0164971212
                  INT        0.0164971212     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035532366
                  INT       -0.0035532366     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139814
                  INT       -0.0000139814     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707084
                  INT       -0.0332707084     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002425936
                  INT       -0.0002425936     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004655
                  INT        0.0000004655     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523860578
                  INT       -0.0523860578     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009367584
                  INT       -0.0009367584     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000137989
                  INT        0.0000137989     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486349568
                  INT       -0.0486349568     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001562820
                  INT       -0.0001562820     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780309
                  INT       -0.0000780309     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346250367
                  INT       -0.0346250367     RAT   1.0000000000
 IT   8  spin     DNS        0.0054027996
                  INT        0.0054027996     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004223270
                  INT       -0.0004223270     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999907
 <SCF>:     TOTDOSEF    28.9709301811  TOTDOSEFX   28.9709301811

 <CHRDNS>:  TOTNOS       8.9999999907  DQ          -0.0000000093
 <CHRDNS>:  TOTDOS      28.9709301811  TOTDOSX     28.9709301811


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

 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    0.69988686


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0631  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7238  -0.0115   0.03582 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7327  -0.0121   0.03571 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.64
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3142  -0.0478   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3124  -0.0496   0.01181  0.00066    -4.67 v+c   -0.05
 E_band         2.87466330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.22 s      8.51
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2371  -0.0852  -0.01541  0.00073     0.63 cor    8.48
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2434  -0.0879  -0.01539  0.00072    -6.60 v+c    1.87
 E_band         3.50522493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00031  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.18 v+c    1.22
 E_band         1.26221047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2442  -0.0024  -0.01140  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2594  -0.0045  -0.01176  0.00008    -0.59 v+c   -0.34
 E_band         2.15841254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.54
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4603   0.0161  -0.01572 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7167   5.0295    0.4774   0.0148  -0.01608 -0.00050     0.57 v+c   -0.97
 E_band         2.80027619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.08 s    -21.26
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3101   4.6082    0.7308   0.2129   0.06612 -0.00315    -2.11 cor  -21.17
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6528   6.1095    0.7459   0.2166   0.06581 -0.00317     9.93 v+c  -11.24
 E_band         3.45154733 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187850 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308028244158     
 <SCF>:   QEL    21.895138801222945     
 <SCF>:   QEL    22.987733301935641     
 <SCF>:   QEL    24.065618899696148     
 <SCF>:   QEL    13.014619251834405     
 <SCF>:   QEL    21.939057475649214     
 <SCF>:   QEL    23.029482456432312     
 <SCF>:   QEL    24.109522785932526     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.9469D-08     B =  5.1684D-07
     rms-error for type  2:  V =  3.1035D-07     B =  1.8443D-06
     rms-error for type  3:  V =  1.5012D-07     B =  1.4283D-06
     rms-error for type  4:  V =  2.3521D-07     B =  1.0452D-05
     rms-error for type  5:  V =  3.0320D-07     B =  1.4935D-06
     rms-error for type  6:  V =  1.4689D-07     B =  1.6923D-06
     rms-error for type  7:  V =  3.9067D-07     B =  1.3671D-06
     rms-error for type  8:  V =  6.3530D-07     B =  1.6289D-05
     iter.  76     average:  V =  6.3530D-07     B =  1.6289D-05

     execution time for last iteration        13.384 sec


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


 *******************************************************************************
  76 ERR 0.635E-06 0.163E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722951      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721024       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100265       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098139        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175514        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174678        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406027        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173842         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406863         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173006         3543.832     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    -355.61973067     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972360      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035892      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011824       154130.555     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319441       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313017        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606753       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306594         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68613055        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300174        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823828       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753833        21220.326     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633840        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610606        -1000.926    -0.320
   2   3p1/2 -1/2   1   5      -1.68397158        -5174.540     0.320
   2   3p3/2  1/2  -2   3      -1.63587595          977.014     0.346
   2   3p1/2  1/2   1   3      -1.68420208         5198.505    -0.346
   2   3p3/2  3/2  -2   3      -1.63564801         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933247     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932184      2023733.371     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525061      -180154.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98406808       180161.221     0.998
                                                      6.484    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919368       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888243       -10107.237    -0.331
   3   2p1/2 -1/2   1   5     -36.10886799       -52998.859     0.330
   3   2p3/2  1/2  -2   3     -35.58857155        10076.917     0.334
   3   2p1/2  1/2   1   3     -36.10917244        53028.066    -0.333
   3   2p3/2  3/2  -2   3     -35.58826102        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319217       -25388.064    -1.000
   3   3s1/2  1/2  -1   3      -3.93011674        25386.055     1.000
                                                     -2.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01562779        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459096        -1252.817    -0.289
   3   3p1/2 -1/2   1   5      -2.07507668        -6268.314     0.288
   3   3p3/2  1/2  -2   4      -2.01358860         1153.580     0.376
   3   3p1/2  1/2   1   4      -2.07608201         6368.011    -0.376
   3   3p3/2  3/2  -2   3      -2.01261749         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.621
                                      (S)             4.646
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000917

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359535     -2312159.061    -0.990
   4   1s1/2  1/2  -1   2    -430.20357248      2312159.497     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031499      -209101.855    -0.998
   4   2s1/2  1/2  -1   3     -48.04776139       209116.023     0.998
                                                     14.168    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465897       -35185.284    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398961       -11760.073    -0.330
   4   2p1/2 -1/2   1   5     -40.73692336       -61852.972     0.329
   4   2p3/2  1/2  -2   3     -40.10332163        11697.869     0.335
   4   2p1/2  1/2   1   3     -40.73757666        61912.749    -0.334
   4   2p3/2  3/2  -2   3     -40.10265502        35187.676     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167768       -29942.333    -1.000
   4   3s1/2  1/2  -1   3      -4.48567225        29936.250     1.000
                                                     -6.083     0.000

   4   3p3/2 -3/2  -2  14      -2.38462703        -4284.941    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257860        -1530.284    -0.263
   4   3p1/2 -1/2   1   5      -2.45753495        -7459.183     0.263
   4   3p3/2  1/2  -2   4      -2.38063687         1346.276     0.398
   4   3p1/2  1/2   1   4      -2.45948544         7644.558    -0.398
   4   3p3/2  3/2  -2   3      -2.37878674         4283.571     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.482
                                      (S)             8.521
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000709

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300391      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300980       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998816       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999074        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093390        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093463        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329079        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093537         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329004         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093610         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857318     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856199      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136132       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401331       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400253        -8615.839    -0.333
   6   2p1/2 -1/2   1   5     -31.71698050       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399175         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699117        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398097        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226098       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214735        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837539        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833513         -993.755    -0.331
   6   3p1/2 -1/2   1   5      -1.70656687        -5199.746     0.331
   6   3p3/2  1/2  -2   3      -1.65829494          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660690         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825481         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611375     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610668      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188026      -180159.249    -0.998
   7   2s1/2  1/2  -1   3     -43.01229775       180156.908     0.998
                                                     -2.341     0.000

   7   2p3/2 -3/2  -2   9     -35.61591160       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601987       -10086.713    -0.333
   7   2p1/2 -1/2   1   5     -36.13641638       -53018.310     0.332
   7   2p3/2  1/2  -2   3     -35.61612819        10097.275     0.332
   7   2p1/2  1/2   1   3     -36.13631041        53008.150    -0.331
   7   2p3/2  3/2  -2   3     -35.61623656        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408778       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515881        25416.111     1.000
                                                      0.817    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519393        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553712        -1185.271    -0.348
   7   3p1/2 -1/2   1   5      -2.09746028        -6350.409     0.348
   7   3p3/2  1/2  -2   3      -2.03588416         1219.556     0.318
   7   3p1/2  1/2   1   3      -2.09711197         6315.923    -0.318
   7   3p3/2  3/2  -2   3      -2.03623520         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.538
                                      (S)            -1.546
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031083     -2312162.960    -0.990
   8   1s1/2  1/2  -1   2    -430.22034206      2312161.912     0.990
                                                     -1.049     0.000

   8   2s1/2 -1/2  -1   7     -48.06147145      -209128.303    -0.998
   8   2s1/2  1/2  -1   3     -48.06790667       209092.477     0.998
                                                    -35.827     0.000

   8   2p3/2 -3/2  -2   9     -40.11686582       -35189.879    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853742       -11651.632    -0.340
   8   2p1/2 -1/2   1   5     -40.75381595       -61957.913     0.339
   8   2p3/2  1/2  -2   3     -40.12021766        11808.101     0.326
   8   2p1/2  1/2   1   3     -40.75217290        61807.586    -0.325
   8   2p3/2  3/2  -2   3     -40.12190666        35183.828     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49516068       -29945.693    -1.000
   8   3s1/2  1/2  -1   3      -4.51024703        29961.296     1.000
                                                     15.604    -0.000

   8   3p3/2 -3/2  -2  14      -2.38766026        -4286.321    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196408        -1258.829    -0.486
   8   3p1/2 -1/2   1   5      -2.47481653        -7740.829     0.486
   8   3p3/2  1/2  -2   4      -2.39677274         1726.078     0.149
   8   3p1/2  1/2   1   4      -2.46998539         7270.052    -0.149
   8   3p3/2  3/2  -2   3      -2.40232046         4289.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.179
                                      (S)           -21.272
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537446
                  INT       -0.0330537446     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001817948
                  INT       -0.0001817948     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049439
                  INT        0.0000049439     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190399374
                  INT       -0.0190399374     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009191575
                  INT       -0.0009191575     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976577
                  INT       -0.0000976577     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497132
                  INT        0.0056497132     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036450374
                  INT       -0.0036450374     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650332
                  INT        0.0000650332     RAT   1.0000000000
 IT   4  charge   DNS        0.0164970508
                  INT        0.0164970508     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035546692
                  INT       -0.0035546692     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000139990
                  INT       -0.0000139990     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707059
                  INT       -0.0332707059     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002426781
                  INT       -0.0002426781     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004670
                  INT        0.0000004670     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523860454
                  INT       -0.0523860454     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009370270
                  INT       -0.0009370270     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138074
                  INT        0.0000138074     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486348769
                  INT       -0.0486348769     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001561025
                  INT       -0.0001561025     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780665
                  INT       -0.0000780665     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346246744
                  INT       -0.0346246744     RAT   1.0000000000
 IT   8  spin     DNS        0.0054051486
                  INT        0.0054051486     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004224873
                  INT       -0.0004224873     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997853
 <SCF>:     TOTDOSEF    28.9709450074  TOTDOSEFX   28.9709450074

 <CHRDNS>:  TOTNOS       8.9999997853  DQ          -0.0000002147
 <CHRDNS>:  TOTDOS      28.9709450074  TOTDOSX     28.9709450074


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000021 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988687


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636213 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7241  -0.0115   0.03583 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7330  -0.0121   0.03572 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563171 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3143  -0.0478   0.01182  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3126  -0.0496   0.01181  0.00066    -4.67 v+c   -0.05
 E_band         2.87466333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.23 s      8.52
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2373  -0.0852  -0.01543  0.00073     0.63 cor    8.48
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2436  -0.0880  -0.01540  0.00072    -6.61 v+c    1.88
 E_band         3.50522476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.18 v+c    1.22
 E_band         1.26221051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2443  -0.0024  -0.01141  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2595  -0.0045  -0.01176  0.00008    -0.59 v+c   -0.34
 E_band         2.15841263 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0117  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4605   0.0161  -0.01572 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4777   0.0148  -0.01608 -0.00050     0.57 v+c   -0.97
 E_band         2.80027633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.09 s    -21.27
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3101   4.6082    0.7311   0.2130   0.06615 -0.00315    -2.11 cor  -21.18
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6527   6.1095    0.7462   0.2167   0.06584 -0.00317     9.94 v+c  -11.24
 E_band         3.45154704 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187849 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308012471539     
 <SCF>:   QEL    21.895138670288908     
 <SCF>:   QEL    22.987733267046504     
 <SCF>:   QEL    24.065618780784334     
 <SCF>:   QEL    13.014619308479375     
 <SCF>:   QEL    21.939057551142035     
 <SCF>:   QEL    23.029482532160220     
 <SCF>:   QEL    24.109522779708801     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  6.0870D-07     B =  5.6367D-07
     rms-error for type  2:  V =  1.1298D-06     B =  1.1519D-06
     rms-error for type  3:  V =  2.5100D-07     B =  1.8979D-06
     rms-error for type  4:  V =  5.2613D-07     B =  9.5509D-06
     rms-error for type  5:  V =  7.2279D-07     B =  1.3957D-06
     rms-error for type  6:  V =  2.4184D-07     B =  1.7220D-06
     rms-error for type  7:  V =  3.4210D-07     B =  1.3728D-06
     rms-error for type  8:  V =  4.6282D-07     B =  1.6616D-05
     iter.  77     average:  V =  1.1298D-06     B =  1.6616D-05

     execution time for last iteration        13.361 sec


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


 *******************************************************************************
  77 ERR 0.113E-05 0.166E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722948      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721020       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100264       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098137        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175513        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174676        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406026        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173840         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406862         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173005         3543.832     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    -355.61973081     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972373      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035898      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011831       154130.556     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319448       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313024        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606761       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306602         8612.207     0.333
   2   2p1/2  1/2   1   3     -31.68613062        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300181        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823829       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753836        21220.326     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633841        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610607        -1000.926    -0.320
   2   3p1/2 -1/2   1   5      -1.68397160        -5174.540     0.320
   2   3p3/2  1/2  -2   3      -1.63587597          977.014     0.346
   2   3p1/2  1/2   1   3      -1.68420209         5198.504    -0.346
   2   3p3/2  3/2  -2   3      -1.63564804         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933254     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932190      2023733.371     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525063      -180154.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98406807       180161.221     0.998
                                                      6.484    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919370       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888244       -10107.237    -0.331
   3   2p1/2 -1/2   1   5     -36.10886799       -52998.858     0.330
   3   2p3/2  1/2  -2   3     -35.58857155        10076.917     0.334
   3   2p1/2  1/2   1   3     -36.10917245        53028.067    -0.333
   3   2p3/2  3/2  -2   3     -35.58826103        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319220       -25388.064    -1.000
   3   3s1/2  1/2  -1   3      -3.93011671        25386.055     1.000
                                                     -2.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01562781        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459096        -1252.818    -0.289
   3   3p1/2 -1/2   1   5      -2.07507666        -6268.313     0.288
   3   3p3/2  1/2  -2   4      -2.01358859         1153.580     0.376
   3   3p1/2  1/2   1   4      -2.07608202         6368.012    -0.376
   3   3p3/2  3/2  -2   3      -2.01261746         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.621
                                      (S)             4.646
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359537     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357250      2312159.497     0.990
                                                      0.435    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031511      -209101.854    -0.998
   4   2s1/2  1/2  -1   3     -48.04776123       209116.024     0.998
                                                     14.170    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465906       -35185.284    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398963       -11760.077    -0.330
   4   2p1/2 -1/2   1   5     -40.73692331       -61852.969     0.329
   4   2p3/2  1/2  -2   3     -40.10332157        11697.866     0.335
   4   2p1/2  1/2   1   3     -40.73757668        61912.752    -0.334
   4   2p3/2  3/2  -2   3     -40.10265489        35187.676     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167800       -29942.333    -1.000
   4   3s1/2  1/2  -1   3      -4.48567191        29936.249     1.000
                                                     -6.084     0.000

   4   3p3/2 -3/2  -2  14      -2.38462734        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257868        -1530.296    -0.263
   4   3p1/2 -1/2   1   5      -2.45753486        -7459.170     0.263
   4   3p3/2  1/2  -2   4      -2.38063674         1346.268     0.398
   4   3p1/2  1/2   1   4      -2.45948557         7644.566    -0.398
   4   3p3/2  3/2  -2   3      -2.37878642         4283.571     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.483
                                      (S)             8.522
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000709

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300385      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300974       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998813       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999071        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093388        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093461        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329076        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093534         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329001         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093607         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857314     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856195      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139630      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136129       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401329       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400251        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698047       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399173         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699115        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398095        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226099       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214733        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837539        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833513         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656686        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829493          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660690         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825480         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611369     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610662      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188021      -180159.249    -0.998
   7   2s1/2  1/2  -1   3     -43.01229773       180156.907     0.998
                                                     -2.341     0.000

   7   2p3/2 -3/2  -2   9     -35.61591154       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601983       -10086.712    -0.333
   7   2p1/2 -1/2   1   5     -36.13641634       -53018.310     0.332
   7   2p3/2  1/2  -2   3     -35.61612816        10097.276     0.332
   7   2p1/2  1/2   1   3     -36.13631036        53008.150    -0.331
   7   2p3/2  3/2  -2   3     -35.61623653        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408773       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515884        25416.111     1.000
                                                      0.817    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519389        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553710        -1185.270    -0.348
   7   3p1/2 -1/2   1   5      -2.09746028        -6350.411     0.348
   7   3p3/2  1/2  -2   3      -2.03588417         1219.558     0.318
   7   3p1/2  1/2   1   3      -2.09711195         6315.922    -0.318
   7   3p3/2  3/2  -2   3      -2.03623523         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.538
                                      (S)            -1.546
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031072     -2312162.960    -0.990
   8   1s1/2  1/2  -1   2    -430.22034195      2312161.912     0.990
                                                     -1.049     0.000

   8   2s1/2 -1/2  -1   7     -48.06147104      -209128.305    -0.998
   8   2s1/2  1/2  -1   3     -48.06790688       209092.475     0.998
                                                    -35.830     0.000

   8   2p3/2 -3/2  -2   9     -40.11686547       -35189.880    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853723       -11651.624    -0.340
   8   2p1/2 -1/2   1   5     -40.75381592       -61957.919     0.339
   8   2p3/2  1/2  -2   3     -40.12021763        11808.109     0.326
   8   2p1/2  1/2   1   3     -40.75217272        61807.578    -0.325
   8   2p3/2  3/2  -2   3     -40.12190680        35183.828     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515993       -29945.692    -1.000
   8   3s1/2  1/2  -1   3      -4.51024771        29961.297     1.000
                                                     15.605    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765953        -4286.321    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196371        -1258.818    -0.486
   8   3p1/2 -1/2   1   5      -2.47481683        -7740.840     0.486
   8   3p3/2  1/2  -2   4      -2.39677281         1726.112     0.149
   8   3p1/2  1/2   1   4      -2.46998525         7270.018    -0.149
   8   3p3/2  3/2  -2   3      -2.40232112         4289.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.181
                                      (S)           -21.274
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537413
                  INT       -0.0330537413     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001818099
                  INT       -0.0001818099     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049443
                  INT        0.0000049443     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190399703
                  INT       -0.0190399703     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009192211
                  INT       -0.0009192211     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976679
                  INT       -0.0000976679     RAT   1.0000000000
 IT   3  charge   DNS        0.0056497044
                  INT        0.0056497044     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036453342
                  INT       -0.0036453342     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650374
                  INT        0.0000650374     RAT   1.0000000000
 IT   4  charge   DNS        0.0164970325
                  INT        0.0164970325     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035549852
                  INT       -0.0035549852     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140019
                  INT       -0.0000140019     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707063
                  INT       -0.0332707063     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002426985
                  INT       -0.0002426985     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004673
                  INT        0.0000004673     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523860440
                  INT       -0.0523860440     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009371016
                  INT       -0.0009371016     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138082
                  INT        0.0000138082     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486348632
                  INT       -0.0486348632     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001561108
                  INT       -0.0001561108     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780739
                  INT       -0.0000780739     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346245984
                  INT       -0.0346245984     RAT   1.0000000000
 IT   8  spin     DNS        0.0054056501
                  INT        0.0054056501     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004225255
                  INT       -0.0004225255     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999093
 <SCF>:     TOTDOSEF    28.9709466597  TOTDOSEFX   28.9709466597

 <CHRDNS>:  TOTNOS       8.9999999093  DQ          -0.0000000907
 <CHRDNS>:  TOTDOS      28.9709466597  TOTDOSX     28.9709466597


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

 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    0.69988687


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7242  -0.0115   0.03584 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7331  -0.0121   0.03573 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0012  -0.0009  -0.00000  0.00000    -4.99 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1266   3.5932   -0.3144  -0.0478   0.01183  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3126  -0.0496   0.01182  0.00066    -4.67 v+c   -0.05
 E_band         2.87466335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0012  -0.00000  0.00000    -7.23 s      8.52
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2374  -0.0852  -0.01543  0.00073     0.63 cor    8.48
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2436  -0.0880  -0.01540  0.00072    -6.61 v+c    1.88
 E_band         3.50522475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.18 v+c    1.22
 E_band         1.26221053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2443  -0.0024  -0.01141  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2596  -0.0045  -0.01177  0.00008    -0.59 v+c   -0.34
 E_band         2.15841265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4605   0.0161  -0.01573 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4777   0.0148  -0.01608 -0.00050     0.57 v+c   -0.97
 E_band         2.80027637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.09 s    -21.27
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3101   4.6082    0.7312   0.2130   0.06615 -0.00315    -2.11 cor  -21.18
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6527   6.1095    0.7462   0.2167   0.06584 -0.00317     9.94 v+c  -11.24
 E_band         3.45154696 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187850 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308012386841     
 <SCF>:   QEL    21.895138642986762     
 <SCF>:   QEL    22.987733263623891     
 <SCF>:   QEL    24.065618782655850     
 <SCF>:   QEL    13.014619316690636     
 <SCF>:   QEL    21.939057557227667     
 <SCF>:   QEL    23.029482547747481     
 <SCF>:   QEL    24.109522756161379     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  6.9131D-07     B =  5.6667D-07
     rms-error for type  2:  V =  1.4999D-06     B =  9.3367D-07
     rms-error for type  3:  V =  2.8746D-07     B =  2.1511D-06
     rms-error for type  4:  V =  4.3181D-07     B =  9.4312D-06
     rms-error for type  5:  V =  8.6322D-07     B =  1.3650D-06
     rms-error for type  6:  V =  2.6762D-07     B =  1.6648D-06
     rms-error for type  7:  V =  4.3636D-07     B =  1.3923D-06
     rms-error for type  8:  V =  4.7881D-07     B =  1.6634D-05
     iter.  78     average:  V =  1.4999D-06     B =  1.6634D-05

     execution time for last iteration        13.362 sec


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


 *******************************************************************************
  78 ERR 0.150E-05 0.166E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648567     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722945      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721018       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100263       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098137        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175512        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174676        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406025        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173840         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406861         6005.877    -0.334
   1   2p3/2  3/2  -2   3      -3.96173004         3543.832     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    -355.61973068     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972361      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035892      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011825       154130.555     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319442       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313018        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606754       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306596         8612.207     0.333
   2   2p1/2  1/2   1   3     -31.68613056        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300175        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823829       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753835        21220.326     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633841        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610607        -1000.926    -0.320
   2   3p1/2 -1/2   1   5      -1.68397160        -5174.540     0.320
   2   3p3/2  1/2  -2   3      -1.63587597          977.014     0.346
   2   3p1/2  1/2   1   3      -1.68420209         5198.504    -0.346
   2   3p3/2  3/2  -2   3      -1.63564804         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933241     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932178      2023733.371     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525061      -180154.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98406797       180161.222     0.998
                                                      6.485    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919367       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888239       -10107.238    -0.331
   3   2p1/2 -1/2   1   5     -36.10886791       -52998.857     0.330
   3   2p3/2  1/2  -2   3     -35.58857147        10076.916     0.334
   3   2p1/2  1/2   1   3     -36.10917240        53028.068    -0.333
   3   2p3/2  3/2  -2   3     -35.58826092        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319231       -25388.064    -1.000
   3   3s1/2  1/2  -1   3      -3.93011659        25386.054     1.000
                                                     -2.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01562792        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459099        -1252.822    -0.289
   3   3p1/2 -1/2   1   5      -2.07507662        -6268.309     0.288
   3   3p3/2  1/2  -2   4      -2.01358854         1153.576     0.376
   3   3p1/2  1/2   1   4      -2.07608206         6368.015    -0.376
   3   3p3/2  3/2  -2   3      -2.01261734         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.621
                                      (S)             4.647
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359516     -2312159.061    -0.990
   4   1s1/2  1/2  -1   2    -430.20357228      2312159.497     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031522      -209101.853    -0.998
   4   2s1/2  1/2  -1   3     -48.04776092       209116.025     0.998
                                                     14.172    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465911       -35185.284    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398957       -11760.082    -0.330
   4   2p1/2 -1/2   1   5     -40.73692314       -61852.964     0.329
   4   2p3/2  1/2  -2   3     -40.10332140        11697.861     0.335
   4   2p1/2  1/2   1   3     -40.73757662        61912.756    -0.334
   4   2p3/2  3/2  -2   3     -40.10265461        35187.677     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167847       -29942.333    -1.000
   4   3s1/2  1/2  -1   3      -4.48567141        29936.249     1.000
                                                     -6.085     0.000

   4   3p3/2 -3/2  -2  14      -2.38462781        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257880        -1530.315    -0.263
   4   3p1/2 -1/2   1   5      -2.45753473        -7459.152     0.263
   4   3p3/2  1/2  -2   4      -2.38063654         1346.256     0.398
   4   3p1/2  1/2   1   4      -2.45948574         7644.578    -0.398
   4   3p3/2  3/2  -2   3      -2.37878593         4283.571     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.484
                                      (S)             8.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000709

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300383      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300973       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998812       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999070        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093386        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093459        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329075        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093533         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01329000         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093606         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857306     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.64856187      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139626      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136127       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401325       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400247        -8615.839    -0.333
   6   2p1/2 -1/2   1   5     -31.71698044       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399169         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699111        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398091        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226097       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214734        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837538        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833512         -993.755    -0.331
   6   3p1/2 -1/2   1   5      -1.70656686        -5199.746     0.331
   6   3p3/2  1/2  -2   3      -1.65829492          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660689         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825480         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611359     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610652      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188013      -180159.249    -0.998
   7   2s1/2  1/2  -1   3     -43.01229772       180156.907     0.998
                                                     -2.342     0.000

   7   2p3/2 -3/2  -2   9     -35.61591147       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601977       -10086.712    -0.333
   7   2p1/2 -1/2   1   5     -36.13641630       -53018.311     0.332
   7   2p3/2  1/2  -2   3     -35.61612812        10097.276     0.332
   7   2p1/2  1/2   1   3     -36.13631030        53008.149    -0.331
   7   2p3/2  3/2  -2   3     -35.61623651        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408763       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515892        25416.111     1.000
                                                      0.817    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519379        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553705        -1185.267    -0.348
   7   3p1/2 -1/2   1   5      -2.09746030        -6350.413     0.348
   7   3p3/2  1/2  -2   3      -2.03588418         1219.561     0.318
   7   3p1/2  1/2   1   3      -2.09711191         6315.919    -0.318
   7   3p3/2  3/2  -2   3      -2.03623531         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.538
                                      (S)            -1.546
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031049     -2312162.960    -0.990
   8   1s1/2  1/2  -1   2    -430.22034172      2312161.911     0.990
                                                     -1.049     0.000

   8   2s1/2 -1/2  -1   7     -48.06147062      -209128.306    -0.998
   8   2s1/2  1/2  -1   3     -48.06790705       209092.473     0.998
                                                    -35.834     0.000

   8   2p3/2 -3/2  -2   9     -40.11686510       -35189.880    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853702       -11651.617    -0.340
   8   2p1/2 -1/2   1   5     -40.75381586       -61957.926     0.339
   8   2p3/2  1/2  -2   3     -40.12021757        11808.116     0.326
   8   2p1/2  1/2   1   3     -40.75217251        61807.571    -0.325
   8   2p3/2  3/2  -2   3     -40.12190689        35183.828     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515919       -29945.691    -1.000
   8   3s1/2  1/2  -1   3      -4.51024837        29961.298     1.000
                                                     15.607    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765882        -4286.321    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196334        -1258.807    -0.486
   8   3p1/2 -1/2   1   5      -2.47481712        -7740.851     0.486
   8   3p3/2  1/2  -2   4      -2.39677287         1726.146     0.149
   8   3p1/2  1/2   1   4      -2.46998511         7269.984    -0.149
   8   3p3/2  3/2  -2   3      -2.40232176         4289.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.183
                                      (S)           -21.276
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537366
                  INT       -0.0330537366     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001818226
                  INT       -0.0001818226     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049448
                  INT        0.0000049448     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190400073
                  INT       -0.0190400073     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009192977
                  INT       -0.0009192977     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976764
                  INT       -0.0000976764     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496992
                  INT        0.0056496992     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036456929
                  INT       -0.0036456929     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650449
                  INT        0.0000650449     RAT   1.0000000000
 IT   4  charge   DNS        0.0164970149
                  INT        0.0164970149     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035553378
                  INT       -0.0035553378     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140060
                  INT       -0.0000140060     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707059
                  INT       -0.0332707059     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002427194
                  INT       -0.0002427194     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004676
                  INT        0.0000004676     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860416
                  INT       -0.0523860416     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009371688
                  INT       -0.0009371688     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138104
                  INT        0.0000138104     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486348452
                  INT       -0.0486348452     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560661
                  INT       -0.0001560661     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780827
                  INT       -0.0000780827     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346245119
                  INT       -0.0346245119     RAT   1.0000000000
 IT   8  spin     DNS        0.0054062260
                  INT        0.0054062260     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004225647
                  INT       -0.0004225647     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999068
 <SCF>:     TOTDOSEF    28.9709492852  TOTDOSEFX   28.9709492852

 <CHRDNS>:  TOTNOS       8.9999999068  DQ          -0.0000000932
 <CHRDNS>:  TOTDOS      28.9709492852  TOTDOSX     28.9709492852


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

 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    0.69988688


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7242  -0.0115   0.03584 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6222   3.8951   -0.7331  -0.0121   0.03573 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.99 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3144  -0.0478   0.01183  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3127  -0.0496   0.01182  0.00067    -4.67 v+c   -0.05
 E_band         2.87466337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.52
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2374  -0.0853  -0.01543  0.00073     0.63 cor    8.48
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2436  -0.0880  -0.01540  0.00072    -6.61 v+c    1.88
 E_band         3.50522474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.19 v+c    1.22
 E_band         1.26221053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2444  -0.0024  -0.01141  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2596  -0.0045  -0.01177  0.00008    -0.59 v+c   -0.34
 E_band         2.15841266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4606   0.0161  -0.01573 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4777   0.0148  -0.01609 -0.00050     0.57 v+c   -0.97
 E_band         2.80027639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.09 s    -21.28
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3101   4.6082    0.7312   0.2130   0.06616 -0.00315    -2.11 cor  -21.18
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6527   6.1095    0.7463   0.2168   0.06585 -0.00317     9.94 v+c  -11.25
 E_band         3.45154688 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9709   9.0000             0.0169           -0.00054
 E_band         4.88187850 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308026466766     
 <SCF>:   QEL    21.895138635747259     
 <SCF>:   QEL    22.987733266635104     
 <SCF>:   QEL    24.065618789612497     
 <SCF>:   QEL    13.014619314383451     
 <SCF>:   QEL    21.939057554286435     
 <SCF>:   QEL    23.029482549983314     
 <SCF>:   QEL    24.109522722919369     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  6.8929D-07     B =  5.6775D-07
     rms-error for type  2:  V =  1.5489D-06     B =  7.9011D-07
     rms-error for type  3:  V =  3.1213D-07     B =  2.2414D-06
     rms-error for type  4:  V =  3.7243D-07     B =  9.1856D-06
     rms-error for type  5:  V =  8.8037D-07     B =  1.3444D-06
     rms-error for type  6:  V =  2.5627D-07     B =  1.6951D-06
     rms-error for type  7:  V =  4.5212D-07     B =  1.3887D-06
     rms-error for type  8:  V =  4.7376D-07     B =  1.6751D-05
     iter.  79     average:  V =  1.5489D-06     B =  1.6751D-05

     execution time for last iteration        13.400 sec


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


 *******************************************************************************
  79 ERR 0.155E-05 0.168E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961743     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035715     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502704     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471779
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722944      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721017       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100262       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098135        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175511        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174674        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406024        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173838         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406860         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96173003         3543.832     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    -355.61973079     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972372      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035896      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011827       154130.556     0.999
                                                      1.282    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319446       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313022        -8618.781    -0.332
   2   2p1/2 -1/2   1   5     -31.68606758       -45064.936     0.332
   2   2p3/2  1/2  -2   3     -31.26306599         8612.206     0.333
   2   2p1/2  1/2   1   3     -31.68613060        45071.291    -0.332
   2   2p3/2  3/2  -2   3     -31.26300178        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823831       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753833        21220.326     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633843        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610608        -1000.927    -0.320
   2   3p1/2 -1/2   1   5      -1.68397159        -5174.539     0.320
   2   3p3/2  1/2  -2   3      -1.63587596          977.013     0.346
   2   3p1/2  1/2   1   3      -1.68420209         5198.505    -0.346
   2   3p3/2  3/2  -2   3      -1.63564801         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.088
                                      (S)             1.096
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933258     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932195      2023733.371     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525072      -180154.737    -0.998
   3   2s1/2  1/2  -1   3     -42.98406798       180161.222     0.998
                                                      6.485    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919378       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888247       -10107.239    -0.331
   3   2p1/2 -1/2   1   5     -36.10886797       -52998.856     0.330
   3   2p3/2  1/2  -2   3     -35.58857153        10076.915     0.334
   3   2p1/2  1/2   1   3     -36.10917248        53028.069    -0.333
   3   2p3/2  3/2  -2   3     -35.58826096        30276.660     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319243       -25388.064    -1.000
   3   3s1/2  1/2  -1   3      -3.93011645        25386.054     1.000
                                                     -2.010     0.000

   3   3p3/2 -3/2  -2  14      -2.01562804        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459102        -1252.827    -0.289
   3   3p1/2 -1/2   1   5      -2.07507658        -6268.304     0.288
   3   3p3/2  1/2  -2   4      -2.01358849         1153.573     0.376
   3   3p1/2  1/2   1   4      -2.07608210         6368.019    -0.376
   3   3p3/2  3/2  -2   3      -2.01261721         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.622
                                      (S)             4.647
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359545     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357257      2312159.497     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031551      -209101.852    -0.998
   4   2s1/2  1/2  -1   3     -48.04776082       209116.026     0.998
                                                     14.174    -0.000

   4   2p3/2 -3/2  -2   9     -40.10465939       -35185.284    -0.998
   4   2p3/2 -1/2  -2   3     -40.10398974       -11760.087    -0.330
   4   2p1/2 -1/2   1   5     -40.73692322       -61852.960     0.329
   4   2p3/2  1/2  -2   3     -40.10332147        11697.856     0.335
   4   2p1/2  1/2   1   3     -40.73757679        61912.761    -0.334
   4   2p3/2  3/2  -2   3     -40.10265458        35187.677     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167893       -29942.334    -1.000
   4   3s1/2  1/2  -1   3      -4.48567095        29936.248     1.000
                                                     -6.086     0.000

   4   3p3/2 -3/2  -2  14      -2.38462825        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257891        -1530.332    -0.263
   4   3p1/2 -1/2   1   5      -2.45753460        -7459.134     0.263
   4   3p3/2  1/2  -2   4      -2.38063636         1346.245     0.398
   4   3p1/2  1/2   1   4      -2.45948592         7644.589    -0.398
   4   3p3/2  3/2  -2   3      -2.37878548         4283.571     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.486
                                      (S)             8.524
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000709

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300381      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300971       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998811       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999069        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093385        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093459        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329074        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093532         1182.485     0.333
   5   2p1/2  1/2   1   3      -4.01328999         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093605         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857315     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856196      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139628      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136128       154128.738     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401327       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400249        -8615.839    -0.333
   6   2p1/2 -1/2   1   5     -31.71698046       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399171         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699113        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398094        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226096       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214733        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837536        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833511         -993.755    -0.331
   6   3p1/2 -1/2   1   5      -1.70656685        -5199.746     0.331
   6   3p3/2  1/2  -2   3      -1.65829492          989.588     0.335
   6   3p1/2  1/2   1   3      -1.70660688         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825479         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611372     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610665      2023733.605     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188013      -180159.249    -0.998
   7   2s1/2  1/2  -1   3     -43.01229779       180156.907     0.998
                                                     -2.342     0.000

   7   2p3/2 -3/2  -2   9     -35.61591149       -30276.166    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601981       -10086.711    -0.333
   7   2p1/2 -1/2   1   5     -36.13641636       -53018.312     0.332
   7   2p3/2  1/2  -2   3     -35.61612817        10097.277     0.332
   7   2p1/2  1/2   1   3     -36.13631034        53008.148    -0.331
   7   2p3/2  3/2  -2   3     -35.61623658        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408754       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515900        25416.111     1.000
                                                      0.817    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519369        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553702        -1185.265    -0.348
   7   3p1/2 -1/2   1   5      -2.09746033        -6350.416     0.348
   7   3p3/2  1/2  -2   3      -2.03588420         1219.564     0.318
   7   3p1/2  1/2   1   3      -2.09711188         6315.916    -0.318
   7   3p3/2  3/2  -2   3      -2.03623539         3606.075     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.538
                                      (S)            -1.546
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031069     -2312162.960    -0.990
   8   1s1/2  1/2  -1   2    -430.22034193      2312161.912     0.990
                                                     -1.049     0.000

   8   2s1/2 -1/2  -1   7     -48.06147028      -209128.309    -0.998
   8   2s1/2  1/2  -1   3     -48.06790742       209092.471     0.998
                                                    -35.838     0.000

   8   2p3/2 -3/2  -2   9     -40.11686486       -35189.880    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853696       -11651.609    -0.340
   8   2p1/2 -1/2   1   5     -40.75381600       -61957.934     0.339
   8   2p3/2  1/2  -2   3     -40.12021770        11808.125     0.326
   8   2p1/2  1/2   1   3     -40.75217246        61807.563    -0.325
   8   2p3/2  3/2  -2   3     -40.12190721        35183.828     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515831       -29945.690    -1.000
   8   3s1/2  1/2  -1   3      -4.51024916        29961.298     1.000
                                                     15.608    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765796        -4286.321    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196291        -1258.795    -0.486
   8   3p1/2 -1/2   1   5      -2.47481748        -7740.864     0.486
   8   3p3/2  1/2  -2   4      -2.39677295         1726.186     0.149
   8   3p1/2  1/2   1   4      -2.46998495         7269.943    -0.149
   8   3p3/2  3/2  -2   3      -2.40232254         4289.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.185
                                      (S)           -21.278
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001384


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330537304
                  INT       -0.0330537304     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001818412
                  INT       -0.0001818412     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049453
                  INT        0.0000049453     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190400547
                  INT       -0.0190400547     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009193914
                  INT       -0.0009193914     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000976871
                  INT       -0.0000976871     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496901
                  INT        0.0056496901     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036460976
                  INT       -0.0036460976     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650523
                  INT        0.0000650523     RAT   1.0000000000
 IT   4  charge   DNS        0.0164970000
                  INT        0.0164970000     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035557457
                  INT       -0.0035557457     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140093
                  INT       -0.0000140093     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707052
                  INT       -0.0332707052     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002427454
                  INT       -0.0002427454     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004679
                  INT        0.0000004679     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860361
                  INT       -0.0523860361     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009372617
                  INT       -0.0009372617     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138123
                  INT        0.0000138123     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486348213
                  INT       -0.0486348213     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560518
                  INT       -0.0001560518     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000780924
                  INT       -0.0000780924     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346244080
                  INT       -0.0346244080     RAT   1.0000000000
 IT   8  spin     DNS        0.0054068598
                  INT        0.0054068598     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004226108
                  INT       -0.0004226108     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998398
 <SCF>:     TOTDOSEF    28.9709536070  TOTDOSEFX   28.9709536070

 <CHRDNS>:  TOTNOS       8.9999998398  DQ          -0.0000001602
 <CHRDNS>:  TOTDOS      28.9709536070  TOTDOSX     28.9709536070


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000016 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988688


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.60 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5690   2.6068   -0.7243  -0.0115   0.03584 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7332  -0.0121   0.03573 -0.00037    -2.60 v+c   -1.51
 E_band         2.22563168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -4.99 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3144  -0.0478   0.01183  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9724   4.9877   -0.3127  -0.0496   0.01182  0.00067    -4.67 v+c   -0.05
 E_band         2.87466339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.52
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0945   4.5978    0.2374  -0.0853  -0.01544  0.00073     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8567   6.0656    0.2437  -0.0880  -0.01541  0.00072    -6.61 v+c    1.88
 E_band         3.50522472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4087   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.19 v+c    1.22
 E_band         1.26221055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3492   2.5898    0.2444  -0.0024  -0.01141  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2596  -0.0045  -0.01177  0.00008    -0.59 v+c   -0.34
 E_band         2.15841269 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4606   0.0161  -0.01573 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4778   0.0148  -0.01609 -0.00050     0.57 v+c   -0.97
 E_band         2.80027644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.09 s    -21.28
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7313   0.2131   0.06617 -0.00315    -2.11 cor  -21.19
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6527   6.1095    0.7464   0.2168   0.06586 -0.00317     9.94 v+c  -11.25
 E_band         3.45154680 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187853 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308033725818     
 <SCF>:   QEL    21.895138633930923     
 <SCF>:   QEL    22.987733261124454     
 <SCF>:   QEL    24.065618766040693     
 <SCF>:   QEL    13.014619322386091     
 <SCF>:   QEL    21.939057569518390     
 <SCF>:   QEL    23.029482559034619     
 <SCF>:   QEL    24.109522700290913     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  7.7535D-07     B =  5.7908D-07
     rms-error for type  2:  V =  1.3587D-06     B =  7.4587D-07
     rms-error for type  3:  V =  3.4598D-07     B =  2.3527D-06
     rms-error for type  4:  V =  4.8919D-07     B =  9.1402D-06
     rms-error for type  5:  V =  9.5329D-07     B =  1.3706D-06
     rms-error for type  6:  V =  2.9383D-07     B =  1.7176D-06
     rms-error for type  7:  V =  3.9091D-07     B =  1.3667D-06
     rms-error for type  8:  V =  4.7107D-07     B =  1.6710D-05
     iter.  80     average:  V =  1.3587D-06     B =  1.6710D-05

     execution time for last iteration        13.396 sec


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


 *******************************************************************************
  80 ERR 0.136E-05 0.167E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136364
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220328     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722936      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721007       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100252       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098124        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175502        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174665        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406014        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173828         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406850         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172992         3543.832     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    -355.61973124     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972416      1761355.571     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035907      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011825       154130.557     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319460       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313032        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606765       -45064.935     0.332
   2   2p3/2  1/2  -2   3     -31.26306606         8612.205     0.333
   2   2p1/2  1/2   1   3     -31.68613070        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300181        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823846       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753811        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633859        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610611        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397151        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587587          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420214         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564781         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933344     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932280      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525130      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406799       180161.225     0.998
                                                      6.488    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919436       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888291       -10107.247    -0.331
   3   2p1/2 -1/2   1   5     -36.10886827       -52998.849     0.330
   3   2p3/2  1/2  -2   3     -35.58857182        10076.907     0.334
   3   2p1/2  1/2   1   3     -36.10917292        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826110        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319312       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011568        25386.054     1.000
                                                     -2.010     0.000

   3   3p3/2 -3/2  -2  14      -2.01562871        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459119        -1252.854    -0.289
   3   3p1/2 -1/2   1   5      -2.07507634        -6268.277     0.288
   3   3p3/2  1/2  -2   4      -2.01358818         1153.553     0.376
   3   3p1/2  1/2   1   4      -2.07608233         6368.039    -0.376
   3   3p3/2  3/2  -2   3      -2.01261645         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.649
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359698     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357408      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031707      -209101.848    -0.998
   4   2s1/2  1/2  -1   3     -48.04776027       209116.034     0.998
                                                     14.186    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466083       -35185.284    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399063       -11760.113    -0.330
   4   2p1/2 -1/2   1   5     -40.73692358       -61852.936     0.329
   4   2p3/2  1/2  -2   3     -40.10332182        11697.831     0.335
   4   2p1/2  1/2   1   3     -40.73757769        61912.786    -0.334
   4   2p3/2  3/2  -2   3     -40.10265437        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168134       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566843        29936.246     1.000
                                                     -6.091     0.000

   4   3p3/2 -3/2  -2  14      -2.38463059        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257949        -1530.424    -0.263
   4   3p1/2 -1/2   1   5      -2.45753392        -7459.041     0.263
   4   3p3/2  1/2  -2   4      -2.38063535         1346.186     0.398
   4   3p1/2  1/2   1   4      -2.45948683         7644.649    -0.398
   4   3p3/2  3/2  -2   3      -2.37878304         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.492
                                      (S)             8.531
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300372      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300962       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998806       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999065        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093381        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093454        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329070        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093528         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328995         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093602         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.039
                                      (S)             0.039
  *********************************************************


          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    -355.64857371     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856251      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139636      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136136       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401340       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400262        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698059       -45066.477     0.332
   6   2p3/2  1/2  -2   3     -31.29399184         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699127        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398106        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226090       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214726        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837531        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833505         -993.755    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660682         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825472         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611447     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610739      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188014      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229816       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591160       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61602001       -10086.706    -0.333
   7   2p1/2 -1/2   1   5     -36.13641666       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612847        10097.282     0.332
   7   2p1/2  1/2   1   3     -36.13631055        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623697        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408701       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515940        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519318        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553679        -1185.250    -0.348
   7   3p1/2 -1/2   1   5      -2.09746042        -6350.430     0.348
   7   3p3/2  1/2  -2   3      -2.03588428         1219.579     0.318
   7   3p1/2  1/2   1   3      -2.09711167         6315.900    -0.318
   7   3p3/2  3/2  -2   3      -2.03623577         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031199     -2312162.963    -0.990
   8   1s1/2  1/2  -1   2    -430.22034325      2312161.913     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146827      -209128.323    -0.998
   8   2s1/2  1/2  -1   3     -48.06790974       209092.461     0.998
                                                    -35.862     0.000

   8   2p3/2 -3/2  -2   9     -40.11686345       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853667       -11651.558    -0.340
   8   2p1/2 -1/2   1   5     -40.75381686       -61957.985     0.339
   8   2p3/2  1/2  -2   3     -40.12021853        11808.179     0.326
   8   2p1/2  1/2   1   3     -40.75217221        61807.512    -0.325
   8   2p3/2  3/2  -2   3     -40.12190919        35183.826     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515295       -29945.685    -1.000
   8   3s1/2  1/2  -1   3      -4.51025398        29961.303     1.000
                                                     15.619    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765277        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196025        -1258.716    -0.486
   8   3p1/2 -1/2   1   5      -2.47481964        -7740.944     0.486
   8   3p3/2  1/2  -2   4      -2.39677344         1726.431     0.149
   8   3p1/2  1/2   1   4      -2.46998396         7269.697    -0.149
   8   3p3/2  3/2  -2   3      -2.40232723         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.200
                                      (S)           -21.293
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536872
                  INT       -0.0330536872     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819601
                  INT       -0.0001819601     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049486
                  INT        0.0000049486     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403685
                  INT       -0.0190403685     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009199593
                  INT       -0.0009199593     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977531
                  INT       -0.0000977531     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496274
                  INT        0.0056496274     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036484834
                  INT       -0.0036484834     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650940
                  INT        0.0000650940     RAT   1.0000000000
 IT   4  charge   DNS        0.0164969381
                  INT        0.0164969381     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035581725
                  INT       -0.0035581725     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140251
                  INT       -0.0000140251     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706985
                  INT       -0.0332706985     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429040
                  INT       -0.0002429040     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004689
                  INT        0.0000004689     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859890
                  INT       -0.0523859890     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009378500
                  INT       -0.0009378500     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138219
                  INT        0.0000138219     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346590
                  INT       -0.0486346590     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560623
                  INT       -0.0001560623     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781484
                  INT       -0.0000781484     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346237650
                  INT       -0.0346237650     RAT   1.0000000000
 IT   8  spin     DNS        0.0054105708
                  INT        0.0054105708     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004228876
                  INT       -0.0004228876     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988561
 <SCF>:     TOTDOSEF    28.9709865951  TOTDOSEFX   28.9709865951

 <CHRDNS>:  TOTNOS       8.9999988561  DQ          -0.0000011439
 <CHRDNS>:  TOTDOS      28.9709865951  TOTDOSX     28.9709865951


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000114 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7248  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7337  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0496   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2376  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0136  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0024  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4609   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4781   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.29
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7318   0.2132   0.06621 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7469   0.2169   0.06590 -0.00317     9.95 v+c  -11.25
 E_band         3.45154630 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187872 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308075068832     
 <SCF>:   QEL    21.895138649499696     
 <SCF>:   QEL    22.987733237665513     
 <SCF>:   QEL    24.065618714968863     
 <SCF>:   QEL    13.014619373883813     
 <SCF>:   QEL    21.939057641027166     
 <SCF>:   QEL    23.029482606777442     
 <SCF>:   QEL    24.109522489743799     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328551

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.1614D-06     B =  6.8221D-07
     rms-error for type  2:  V =  4.6335D-07     B =  6.5065D-07
     rms-error for type  3:  V =  7.6939D-07     B =  3.0777D-06
     rms-error for type  4:  V =  6.2052D-07     B =  9.2648D-06
     rms-error for type  5:  V =  1.4252D-06     B =  1.5994D-06
     rms-error for type  6:  V =  6.0001D-07     B =  1.8261D-06
     rms-error for type  7:  V =  3.6353D-07     B =  1.2553D-06
     rms-error for type  8:  V =  4.5170D-07     B =  1.6220D-05
     iter.  81     average:  V =  1.4252D-06     B =  1.6220D-05

     execution time for last iteration        13.387 sec


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


 *******************************************************************************
  81 ERR 0.143E-05 0.162E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328551    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136364
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722937      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721008       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100253       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098125        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175502        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174665        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406014        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173829         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406851         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172993         3543.832     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    -355.61973119     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972411      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035906      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011825       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319460       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313031        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606764       -45064.935     0.332
   2   2p3/2  1/2  -2   3     -31.26306605         8612.205     0.333
   2   2p1/2  1/2   1   3     -31.68613070        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300181        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823847       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753811        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633860        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610612        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397151        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587588          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420214         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564782         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933336     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932272      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525128      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406795       180161.225     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919433       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888288       -10107.247    -0.331
   3   2p1/2 -1/2   1   5     -36.10886823       -52998.849     0.330
   3   2p3/2  1/2  -2   3     -35.58857178        10076.907     0.334
   3   2p1/2  1/2   1   3     -36.10917289        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826105        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319314       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011566        25386.054     1.000
                                                     -2.010     0.000

   3   3p3/2 -3/2  -2  14      -2.01562874        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459119        -1252.855    -0.289
   3   3p1/2 -1/2   1   5      -2.07507633        -6268.276     0.288
   3   3p3/2  1/2  -2   4      -2.01358817         1153.552     0.376
   3   3p1/2  1/2   1   4      -2.07608234         6368.040    -0.376
   3   3p3/2  3/2  -2   3      -2.01261643         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.649
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359684     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357394      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031706      -209101.848    -0.998
   4   2s1/2  1/2  -1   3     -48.04776018       209116.034     0.998
                                                     14.186    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466080       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399058       -11760.114    -0.330
   4   2p1/2 -1/2   1   5     -40.73692351       -61852.935     0.329
   4   2p3/2  1/2  -2   3     -40.10332175        11697.830     0.335
   4   2p1/2  1/2   1   3     -40.73757764        61912.787    -0.334
   4   2p3/2  3/2  -2   3     -40.10265428        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168143       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566834        29936.246     1.000
                                                     -6.091     0.000

   4   3p3/2 -3/2  -2  14      -2.38463068        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257951        -1530.428    -0.263
   4   3p1/2 -1/2   1   5      -2.45753390        -7459.038     0.263
   4   3p3/2  1/2  -2   4      -2.38063532         1346.184     0.398
   4   3p1/2  1/2   1   4      -2.45948686         7644.651    -0.398
   4   3p3/2  3/2  -2   3      -2.37878295         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.493
                                      (S)             8.531
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300374      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300964       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998807       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999066        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093381        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093455        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329071        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093528         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328995         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093602         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.039
  *********************************************************


          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    -355.64857367     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856247      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139635      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136136       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401340       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400261        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698058       -45066.477     0.332
   6   2p3/2  1/2  -2   3     -31.29399183         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699126        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398105        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226090       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214726        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837531        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833505         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660682         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825472         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611441     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610733      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188012      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229815       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591157       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601999       -10086.706    -0.333
   7   2p1/2 -1/2   1   5     -36.13641664       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612845        10097.282     0.332
   7   2p1/2  1/2   1   3     -36.13631053        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623695        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408699       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515941        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519316        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553679        -1185.250    -0.348
   7   3p1/2 -1/2   1   5      -2.09746042        -6350.431     0.348
   7   3p3/2  1/2  -2   3      -2.03588429         1219.580     0.318
   7   3p1/2  1/2   1   3      -2.09711166         6315.900    -0.318
   7   3p3/2  3/2  -2   3      -2.03623579         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031185     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034312      2312161.913     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146812      -209128.323    -0.998
   8   2s1/2  1/2  -1   3     -48.06790979       209092.461     0.998
                                                    -35.863     0.000

   8   2p3/2 -3/2  -2   9     -40.11686332       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853658       -11651.555    -0.340
   8   2p1/2 -1/2   1   5     -40.75381682       -61957.987     0.339
   8   2p3/2  1/2  -2   3     -40.12021850        11808.181     0.326
   8   2p1/2  1/2   1   3     -40.75217213        61807.509    -0.325
   8   2p3/2  3/2  -2   3     -40.12190920        35183.826     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515272       -29945.684    -1.000
   8   3s1/2  1/2  -1   3      -4.51025419        29961.304     1.000
                                                     15.619    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765255        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196014        -1258.713    -0.486
   8   3p1/2 -1/2   1   5      -2.47481974        -7740.947     0.486
   8   3p3/2  1/2  -2   4      -2.39677346         1726.442     0.149
   8   3p1/2  1/2   1   4      -2.46998392         7269.686    -0.148
   8   3p3/2  3/2  -2   3      -2.40232744         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.201
                                      (S)           -21.293
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536971
                  INT       -0.0330536971     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819645
                  INT       -0.0001819645     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049488
                  INT        0.0000049488     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403224
                  INT       -0.0190403224     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009199899
                  INT       -0.0009199899     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977557
                  INT       -0.0000977557     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496322
                  INT        0.0056496322     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036485835
                  INT       -0.0036485835     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650956
                  INT        0.0000650956     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968986
                  INT        0.0164968986     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035582705
                  INT       -0.0035582705     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140258
                  INT       -0.0000140258     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707040
                  INT       -0.0332707040     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429108
                  INT       -0.0002429108     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004689
                  INT        0.0000004689     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860077
                  INT       -0.0523860077     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009378742
                  INT       -0.0009378742     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138221
                  INT        0.0000138221     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346888
                  INT       -0.0486346888     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560633
                  INT       -0.0001560633     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781510
                  INT       -0.0000781510     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346237836
                  INT       -0.0346237836     RAT   1.0000000000
 IT   8  spin     DNS        0.0054107289
                  INT        0.0054107289     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229001
                  INT       -0.0004229001     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000242
 <SCF>:     TOTDOSEF    28.9709732241  TOTDOSEFX   28.9709732241

 <CHRDNS>:  TOTNOS       9.0000000242  DQ           0.0000000242
 <CHRDNS>:  TOTDOS      28.9709732241  TOTDOSX     28.9709732241


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

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6068   -0.7248  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7337  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2376  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0024  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4609   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4781   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027673 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.29
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7318   0.2132   0.06621 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7469   0.2169   0.06590 -0.00317     9.95 v+c  -11.25
 E_band         3.45154626 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187870 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308078499247     
 <SCF>:   QEL    21.895138690796532     
 <SCF>:   QEL    22.987733256680482     
 <SCF>:   QEL    24.065618713126099     
 <SCF>:   QEL    13.014619375676894     
 <SCF>:   QEL    21.939057639774301     
 <SCF>:   QEL    23.029482596092656     
 <SCF>:   QEL    24.109522470677462     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.1020D-06     B =  6.6602D-07
     rms-error for type  2:  V =  6.1391D-07     B =  5.9471D-07
     rms-error for type  3:  V =  6.2330D-07     B =  3.1310D-06
     rms-error for type  4:  V =  6.5963D-07     B =  9.1962D-06
     rms-error for type  5:  V =  1.3945D-06     B =  1.5836D-06
     rms-error for type  6:  V =  6.1835D-07     B =  1.8198D-06
     rms-error for type  7:  V =  3.4502D-07     B =  1.2569D-06
     rms-error for type  8:  V =  4.9658D-07     B =  1.6267D-05
     iter.  82     average:  V =  1.3945D-06     B =  1.6267D-05

     execution time for last iteration        13.385 sec


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


 *******************************************************************************
  82 ERR 0.139E-05 0.163E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136364
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752986
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722938      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721009       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100253       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098126        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175503        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174666        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406015        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173829         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406851         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172993         3543.832     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    -355.61973115     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972407      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035906      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011824       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319459       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313031        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606763       -45064.935     0.332
   2   2p3/2  1/2  -2   3     -31.26306604         8612.205     0.333
   2   2p1/2  1/2   1   3     -31.68613069        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300180        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823848       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753812        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633861        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610613        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397152        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587589          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420215         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564782         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933329     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932265      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525126      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406792       180161.225     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919431       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888285       -10107.247    -0.331
   3   2p1/2 -1/2   1   5     -36.10886820       -52998.849     0.330
   3   2p3/2  1/2  -2   3     -35.58857175        10076.907     0.334
   3   2p1/2  1/2   1   3     -36.10917286        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826102        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319316       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011564        25386.054     1.000
                                                     -2.010     0.000

   3   3p3/2 -3/2  -2  14      -2.01562876        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459120        -1252.856    -0.289
   3   3p1/2 -1/2   1   5      -2.07507632        -6268.275     0.288
   3   3p3/2  1/2  -2   4      -2.01358816         1153.551     0.376
   3   3p1/2  1/2   1   4      -2.07608234         6368.041    -0.376
   3   3p3/2  3/2  -2   3      -2.01261641         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.649
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359673     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357383      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031705      -209101.848    -0.998
   4   2s1/2  1/2  -1   3     -48.04776011       209116.034     0.998
                                                     14.187    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466078       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399054       -11760.114    -0.330
   4   2p1/2 -1/2   1   5     -40.73692345       -61852.934     0.329
   4   2p3/2  1/2  -2   3     -40.10332169        11697.829     0.335
   4   2p1/2  1/2   1   3     -40.73757760        61912.788    -0.334
   4   2p3/2  3/2  -2   3     -40.10265421        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168151       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566826        29936.246     1.000
                                                     -6.091     0.000

   4   3p3/2 -3/2  -2  14      -2.38463075        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257953        -1530.431    -0.263
   4   3p1/2 -1/2   1   5      -2.45753388        -7459.035     0.263
   4   3p3/2  1/2  -2   4      -2.38063529         1346.182     0.398
   4   3p1/2  1/2   1   4      -2.45948689         7644.653    -0.398
   4   3p3/2  3/2  -2   3      -2.37878287         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.493
                                      (S)             8.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300375      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300965       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998807       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999066        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093381        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093455        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329071        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093529         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328996         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093603         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857364     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856244      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139635      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136135       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401339       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400261        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698058       -45066.477     0.332
   6   2p3/2  1/2  -2   3     -31.29399183         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699125        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398105        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214725        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837532        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833505         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660682         5203.881    -0.335
   6   3p3/2  3/2  -2   3      -1.65825472         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611436     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610729      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188010      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229814       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591155       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601997       -10086.706    -0.333
   7   2p1/2 -1/2   1   5     -36.13641662       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612843        10097.282     0.332
   7   2p1/2  1/2   1   3     -36.13631051        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623694        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408698       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515942        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519315        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553678        -1185.250    -0.348
   7   3p1/2 -1/2   1   5      -2.09746043        -6350.431     0.348
   7   3p3/2  1/2  -2   3      -2.03588429         1219.580     0.318
   7   3p1/2  1/2   1   3      -2.09711166         6315.899    -0.318
   7   3p3/2  3/2  -2   3      -2.03623580         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031175     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034301      2312161.913     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146800      -209128.324    -0.998
   8   2s1/2  1/2  -1   3     -48.06790982       209092.460     0.998
                                                    -35.864     0.000

   8   2p3/2 -3/2  -2   9     -40.11686321       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853652       -11651.553    -0.340
   8   2p1/2 -1/2   1   5     -40.75381679       -61957.989     0.339
   8   2p3/2  1/2  -2   3     -40.12021847        11808.183     0.326
   8   2p1/2  1/2   1   3     -40.75217206        61807.507    -0.325
   8   2p3/2  3/2  -2   3     -40.12190922        35183.826     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515253       -29945.684    -1.000
   8   3s1/2  1/2  -1   3      -4.51025436        29961.304     1.000
                                                     15.620    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765236        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39196004        -1258.710    -0.486
   8   3p1/2 -1/2   1   5      -2.47481982        -7740.950     0.486
   8   3p3/2  1/2  -2   4      -2.39677348         1726.451     0.149
   8   3p1/2  1/2   1   4      -2.46998388         7269.677    -0.148
   8   3p3/2  3/2  -2   3      -2.40232761         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.201
                                      (S)           -21.294
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536959
                  INT       -0.0330536959     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819685
                  INT       -0.0001819685     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049489
                  INT        0.0000049489     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403331
                  INT       -0.0190403331     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009200084
                  INT       -0.0009200084     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977582
                  INT       -0.0000977582     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496295
                  INT        0.0056496295     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036486658
                  INT       -0.0036486658     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650969
                  INT        0.0000650969     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968948
                  INT        0.0164968948     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035583541
                  INT       -0.0035583541     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140264
                  INT       -0.0000140264     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707040
                  INT       -0.0332707040     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429163
                  INT       -0.0002429163     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004690
                  INT        0.0000004690     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860072
                  INT       -0.0523860072     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009378950
                  INT       -0.0009378950     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138224
                  INT        0.0000138224     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346844
                  INT       -0.0486346844     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560655
                  INT       -0.0001560655     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781530
                  INT       -0.0000781530     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346237622
                  INT       -0.0346237622     RAT   1.0000000000
 IT   8  spin     DNS        0.0054108600
                  INT        0.0054108600     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229100
                  INT       -0.0004229100     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000281
 <SCF>:     TOTDOSEF    28.9709741396  TOTDOSEFX   28.9709741396

 <CHRDNS>:  TOTNOS       9.0000000281  DQ           0.0000000281
 <CHRDNS>:  TOTDOS      28.9709741396  TOTDOSX     28.9709741396


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

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.62 v+c   -1.62
 E_band         1.28636236 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7249  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7338  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0024  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4781   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.29
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7318   0.2132   0.06621 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7469   0.2169   0.06590 -0.00317     9.95 v+c  -11.25
 E_band         3.45154624 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187869 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308084187527     
 <SCF>:   QEL    21.895138659987147     
 <SCF>:   QEL    22.987733243315940     
 <SCF>:   QEL    24.065618721527880     
 <SCF>:   QEL    13.014619375757903     
 <SCF>:   QEL    21.939057634863826     
 <SCF>:   QEL    23.029482603600904     
 <SCF>:   QEL    24.109522470847267     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.0522D-06     B =  6.5336D-07
     rms-error for type  2:  V =  4.2396D-07     B =  5.5195D-07
     rms-error for type  3:  V =  7.1682D-07     B =  3.1750D-06
     rms-error for type  4:  V =  5.4420D-07     B =  9.1403D-06
     rms-error for type  5:  V =  1.3326D-06     B =  1.5708D-06
     rms-error for type  6:  V =  5.4830D-07     B =  1.8146D-06
     rms-error for type  7:  V =  3.3176D-07     B =  1.2582D-06
     rms-error for type  8:  V =  4.5392D-07     B =  1.6304D-05
     iter.  83     average:  V =  1.3326D-06     B =  1.6304D-05

     execution time for last iteration        13.370 sec


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


 *******************************************************************************
  83 ERR 0.133E-05 0.163E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722939      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721010       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100254       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175504        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174667        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173830         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406852         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172994         3543.832     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    -355.61973107     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972399      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011823       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319457       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313029        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606762       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306603         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613067        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300178        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823849       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753813        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633862        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610614        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397153        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587589          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420216         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564783         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933314     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932250      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525123      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406785       180161.225     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919426       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888279       -10107.248    -0.331
   3   2p1/2 -1/2   1   5     -36.10886813       -52998.848     0.330
   3   2p3/2  1/2  -2   3     -35.58857169        10076.907     0.334
   3   2p1/2  1/2   1   3     -36.10917280        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826094        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319321       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011559        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562880        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459121        -1252.857    -0.289
   3   3p1/2 -1/2   1   5      -2.07507631        -6268.273     0.288
   3   3p3/2  1/2  -2   4      -2.01358814         1153.550     0.376
   3   3p1/2  1/2   1   4      -2.07608236         6368.042    -0.376
   3   3p3/2  3/2  -2   3      -2.01261636         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359649     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357359      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031704      -209101.847    -0.998
   4   2s1/2  1/2  -1   3     -48.04775995       209116.035     0.998
                                                     14.188    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466074       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399046       -11760.116    -0.330
   4   2p1/2 -1/2   1   5     -40.73692333       -61852.932     0.329
   4   2p3/2  1/2  -2   3     -40.10332157        11697.828     0.335
   4   2p1/2  1/2   1   3     -40.73757752        61912.789    -0.334
   4   2p3/2  3/2  -2   3     -40.10265405        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168168       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566808        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463092        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257957        -1530.437    -0.263
   4   3p1/2 -1/2   1   5      -2.45753383        -7459.028     0.263
   4   3p3/2  1/2  -2   4      -2.38063522         1346.178     0.398
   4   3p1/2  1/2   1   4      -2.45948696         7644.657    -0.398
   4   3p3/2  3/2  -2   3      -2.37878270         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.493
                                      (S)             8.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300378      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300968       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998808       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093382        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093456        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093603         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857357     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856237      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139634      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136134       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401338       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400259        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698056       -45066.477     0.332
   6   2p3/2  1/2  -2   3     -31.29399181         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699124        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398103        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214725        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837533        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825471         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611426     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610718      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188006      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229812       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591150       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601993       -10086.706    -0.333
   7   2p1/2 -1/2   1   5     -36.13641659       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612840        10097.282     0.332
   7   2p1/2  1/2   1   3     -36.13631047        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623691        30275.769     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408695       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515945        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519312        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553677        -1185.249    -0.348
   7   3p1/2 -1/2   1   5      -2.09746044        -6350.432     0.348
   7   3p3/2  1/2  -2   3      -2.03588430         1219.581     0.318
   7   3p1/2  1/2   1   3      -2.09711165         6315.898    -0.318
   7   3p3/2  3/2  -2   3      -2.03623583         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031152     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034278      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146774      -209128.324    -0.998
   8   2s1/2  1/2  -1   3     -48.06790991       209092.459     0.998
                                                    -35.866     0.000

   8   2p3/2 -3/2  -2   9     -40.11686296       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853636       -11651.549    -0.340
   8   2p1/2 -1/2   1   5     -40.75381673       -61957.992     0.339
   8   2p3/2  1/2  -2   3     -40.12021841        11808.188     0.326
   8   2p1/2  1/2   1   3     -40.75217191        61807.503    -0.325
   8   2p3/2  3/2  -2   3     -40.12190925        35183.826     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515209       -29945.684    -1.000
   8   3s1/2  1/2  -1   3      -4.51025476        29961.304     1.000
                                                     15.620    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765194        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195983        -1258.704    -0.486
   8   3p1/2 -1/2   1   5      -2.47482000        -7740.956     0.486
   8   3p3/2  1/2  -2   4      -2.39677352         1726.471     0.149
   8   3p1/2  1/2   1   4      -2.46998380         7269.657    -0.148
   8   3p3/2  3/2  -2   3      -2.40232799         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.202
                                      (S)           -21.295
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536934
                  INT       -0.0330536934     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819776
                  INT       -0.0001819776     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049492
                  INT        0.0000049492     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403547
                  INT       -0.0190403547     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009200499
                  INT       -0.0009200499     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977639
                  INT       -0.0000977639     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496245
                  INT        0.0056496245     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036488503
                  INT       -0.0036488503     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000650999
                  INT        0.0000650999     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968866
                  INT        0.0164968866     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035585413
                  INT       -0.0035585413     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140278
                  INT       -0.0000140278     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707039
                  INT       -0.0332707039     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429286
                  INT       -0.0002429286     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004690
                  INT        0.0000004690     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860057
                  INT       -0.0523860057     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009379416
                  INT       -0.0009379416     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138230
                  INT        0.0000138230     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346749
                  INT       -0.0486346749     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560704
                  INT       -0.0001560704     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781573
                  INT       -0.0000781573     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346237153
                  INT       -0.0346237153     RAT   1.0000000000
 IT   8  spin     DNS        0.0054111530
                  INT        0.0054111530     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229323
                  INT       -0.0004229323     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000565
 <SCF>:     TOTDOSEF    28.9709758427  TOTDOSEFX   28.9709758427

 <CHRDNS>:  TOTNOS       9.0000000565  DQ           0.0000000565
 <CHRDNS>:  TOTDOS      28.9709758427  TOTDOSX     28.9709758427


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

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7249  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7338  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.29
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7319   0.2132   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2169   0.06591 -0.00317     9.95 v+c  -11.26
 E_band         3.45154617 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187867 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308096414106     
 <SCF>:   QEL    21.895138628125608     
 <SCF>:   QEL    22.987733244665879     
 <SCF>:   QEL    24.065618723016382     
 <SCF>:   QEL    13.014619377531542     
 <SCF>:   QEL    21.939057633738365     
 <SCF>:   QEL    23.029482612004433     
 <SCF>:   QEL    24.109522444731716     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.4915D-07     B =  6.2733D-07
     rms-error for type  2:  V =  4.8541D-07     B =  4.6788D-07
     rms-error for type  3:  V =  6.7035D-07     B =  3.2718D-06
     rms-error for type  4:  V =  4.8914D-07     B =  9.0184D-06
     rms-error for type  5:  V =  1.2270D-06     B =  1.5429D-06
     rms-error for type  6:  V =  5.1393D-07     B =  1.8032D-06
     rms-error for type  7:  V =  3.4302D-07     B =  1.2610D-06
     rms-error for type  8:  V =  5.5269D-07     B =  1.6386D-05
     iter.  84     average:  V =  1.2270D-06     B =  1.6386D-05

     execution time for last iteration        13.372 sec


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


 *******************************************************************************
  84 ERR 0.123E-05 0.164E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722940      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721011       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100255       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175504        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174667        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173831         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406853         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172994         3543.832     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    -355.61973105     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972397      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011823       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319457       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313029        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606761       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306602         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613067        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300178        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823850       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753813        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633863        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610614        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397153        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587590          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420216         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564783         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933311     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932247      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525122      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406784       180161.224     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919425       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888278       -10107.248    -0.331
   3   2p1/2 -1/2   1   5     -36.10886812       -52998.848     0.330
   3   2p3/2  1/2  -2   3     -35.58857167        10076.906     0.334
   3   2p1/2  1/2   1   3     -36.10917279        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826092        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319322       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011557        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562882        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459122        -1252.858    -0.289
   3   3p1/2 -1/2   1   5      -2.07507630        -6268.273     0.288
   3   3p3/2  1/2  -2   4      -2.01358814         1153.550     0.376
   3   3p1/2  1/2   1   4      -2.07608237         6368.042    -0.376
   3   3p3/2  3/2  -2   3      -2.01261635         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359643     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357353      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031704      -209101.847    -0.998
   4   2s1/2  1/2  -1   3     -48.04775992       209116.035     0.998
                                                     14.188    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466073       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399044       -11760.117    -0.330
   4   2p1/2 -1/2   1   5     -40.73692330       -61852.932     0.329
   4   2p3/2  1/2  -2   3     -40.10332154        11697.827     0.335
   4   2p1/2  1/2   1   3     -40.73757750        61912.790    -0.334
   4   2p3/2  3/2  -2   3     -40.10265401        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168172       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566804        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463096        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257958        -1530.439    -0.263
   4   3p1/2 -1/2   1   5      -2.45753382        -7459.027     0.263
   4   3p3/2  1/2  -2   4      -2.38063520         1346.177     0.398
   4   3p1/2  1/2   1   4      -2.45948697         7644.658    -0.398
   4   3p3/2  3/2  -2   3      -2.37878266         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.494
                                      (S)             8.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300378      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300968       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998808       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093383        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093456        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093603         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857356     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856236      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139634      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136134       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401337       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400259        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698056       -45066.477     0.332
   6   2p3/2  1/2  -2   3     -31.29399181         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699123        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398102        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214725        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837533        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825471         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611424     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610716      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188005      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229812       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591149       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601992       -10086.706    -0.333
   7   2p1/2 -1/2   1   5     -36.13641658       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612839        10097.283     0.332
   7   2p1/2  1/2   1   3     -36.13631046        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623691        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408694       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515946        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519311        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553677        -1185.248    -0.348
   7   3p1/2 -1/2   1   5      -2.09746044        -6350.432     0.348
   7   3p3/2  1/2  -2   3      -2.03588430         1219.581     0.318
   7   3p1/2  1/2   1   3      -2.09711165         6315.898    -0.318
   7   3p3/2  3/2  -2   3      -2.03623583         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031146     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034273      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146767      -209128.325    -0.998
   8   2s1/2  1/2  -1   3     -48.06790994       209092.459     0.998
                                                    -35.866     0.000

   8   2p3/2 -3/2  -2   9     -40.11686290       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853633       -11651.548    -0.340
   8   2p1/2 -1/2   1   5     -40.75381672       -61957.994     0.339
   8   2p3/2  1/2  -2   3     -40.12021840        11808.189     0.326
   8   2p1/2  1/2   1   3     -40.75217188        61807.502    -0.325
   8   2p3/2  3/2  -2   3     -40.12190927        35183.825     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515198       -29945.683    -1.000
   8   3s1/2  1/2  -1   3      -4.51025486        29961.304     1.000
                                                     15.621    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765182        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195977        -1258.702    -0.486
   8   3p1/2 -1/2   1   5      -2.47482004        -7740.958     0.486
   8   3p3/2  1/2  -2   4      -2.39677353         1726.476     0.149
   8   3p1/2  1/2   1   4      -2.46998378         7269.652    -0.148
   8   3p3/2  3/2  -2   3      -2.40232809         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.202
                                      (S)           -21.295
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536922
                  INT       -0.0330536922     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819799
                  INT       -0.0001819799     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049492
                  INT        0.0000049492     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403626
                  INT       -0.0190403626     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009200606
                  INT       -0.0009200606     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977654
                  INT       -0.0000977654     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496228
                  INT        0.0056496228     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036488986
                  INT       -0.0036488986     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651006
                  INT        0.0000651006     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968860
                  INT        0.0164968860     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035585905
                  INT       -0.0035585905     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140281
                  INT       -0.0000140281     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707036
                  INT       -0.0332707036     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429319
                  INT       -0.0002429319     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004691
                  INT        0.0000004691     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860044
                  INT       -0.0523860044     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009379539
                  INT       -0.0009379539     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138232
                  INT        0.0000138232     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346709
                  INT       -0.0486346709     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560718
                  INT       -0.0001560718     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781584
                  INT       -0.0000781584     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346237009
                  INT       -0.0346237009     RAT   1.0000000000
 IT   8  spin     DNS        0.0054112296
                  INT        0.0054112296     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229381
                  INT       -0.0004229381     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000128
 <SCF>:     TOTDOSEF    28.9709769201  TOTDOSEFX   28.9709769201

 <CHRDNS>:  TOTNOS       9.0000000128  DQ           0.0000000128
 <CHRDNS>:  TOTDOS      28.9709769201  TOTDOSX     28.9709769201


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

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7249  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7338  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7319   0.2132   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2169   0.06591 -0.00317     9.95 v+c  -11.26
 E_band         3.45154616 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187866 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308099280862     
 <SCF>:   QEL    21.895138626320044     
 <SCF>:   QEL    22.987733242157002     
 <SCF>:   QEL    24.065618723709893     
 <SCF>:   QEL    13.014619377888012     
 <SCF>:   QEL    21.939057632162260     
 <SCF>:   QEL    23.029482610166539     
 <SCF>:   QEL    24.109522446334044     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.2569D-07     B =  6.2143D-07
     rms-error for type  2:  V =  4.8929D-07     B =  4.5001D-07
     rms-error for type  3:  V =  6.8614D-07     B =  3.2960D-06
     rms-error for type  4:  V =  4.7168D-07     B =  8.9889D-06
     rms-error for type  5:  V =  1.2006D-06     B =  1.5362D-06
     rms-error for type  6:  V =  4.9254D-07     B =  1.8003D-06
     rms-error for type  7:  V =  3.2672D-07     B =  1.2617D-06
     rms-error for type  8:  V =  5.0442D-07     B =  1.6406D-05
     iter.  85     average:  V =  1.2006D-06     B =  1.6406D-05

     execution time for last iteration        13.380 sec


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


 *******************************************************************************
  85 ERR 0.120E-05 0.164E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722940      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721011       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100255       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175504        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174667        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173831         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406853         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172994         3543.832     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    -355.61973104     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972396      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011823       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319457       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313029        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606761       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306602         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613067        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300177        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823850       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753813        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633863        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610614        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397153        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587590          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420217         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564783         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933310     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932245      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525122      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406783       180161.224     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919425       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888277       -10107.248    -0.331
   3   2p1/2 -1/2   1   5     -36.10886811       -52998.848     0.330
   3   2p3/2  1/2  -2   3     -35.58857166        10076.906     0.334
   3   2p1/2  1/2   1   3     -36.10917279        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826092        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319323       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011557        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562883        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459122        -1252.858    -0.289
   3   3p1/2 -1/2   1   5      -2.07507630        -6268.273     0.288
   3   3p3/2  1/2  -2   4      -2.01358813         1153.549     0.376
   3   3p1/2  1/2   1   4      -2.07608237         6368.042    -0.376
   3   3p3/2  3/2  -2   3      -2.01261634         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359641     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357351      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031704      -209101.847    -0.998
   4   2s1/2  1/2  -1   3     -48.04775990       209116.035     0.998
                                                     14.188    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466073       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399043       -11760.117    -0.330
   4   2p1/2 -1/2   1   5     -40.73692329       -61852.931     0.329
   4   2p3/2  1/2  -2   3     -40.10332153        11697.827     0.335
   4   2p1/2  1/2   1   3     -40.73757749        61912.790    -0.334
   4   2p3/2  3/2  -2   3     -40.10265399        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168175       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566801        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463099        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257959        -1530.440    -0.263
   4   3p1/2 -1/2   1   5      -2.45753381        -7459.026     0.263
   4   3p3/2  1/2  -2   4      -2.38063519         1346.176     0.398
   4   3p1/2  1/2   1   4      -2.45948698         7644.659    -0.398
   4   3p3/2  3/2  -2   3      -2.37878263         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.494
                                      (S)             8.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300379      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300969       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998808       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093383        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093456        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093604         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857355     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856235      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139634      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136133       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401337       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400259        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698056       -45066.477     0.332
   6   2p3/2  1/2  -2   3     -31.29399181         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699123        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398102        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214725        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837533        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825471         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611423     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610715      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188004      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229812       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591149       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601991       -10086.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13641658       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612839        10097.283     0.332
   7   2p1/2  1/2   1   3     -36.13631045        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623690        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408693       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515946        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519310        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553677        -1185.248    -0.348
   7   3p1/2 -1/2   1   5      -2.09746044        -6350.433     0.348
   7   3p3/2  1/2  -2   3      -2.03588430         1219.582     0.318
   7   3p1/2  1/2   1   3      -2.09711164         6315.898    -0.318
   7   3p3/2  3/2  -2   3      -2.03623584         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031144     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034270      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146763      -209128.325    -0.998
   8   2s1/2  1/2  -1   3     -48.06790996       209092.458     0.998
                                                    -35.866     0.000

   8   2p3/2 -3/2  -2   9     -40.11686287       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853631       -11651.547    -0.340
   8   2p1/2 -1/2   1   5     -40.75381672       -61957.994     0.339
   8   2p3/2  1/2  -2   3     -40.12021840        11808.190     0.326
   8   2p1/2  1/2   1   3     -40.75217186        61807.501    -0.325
   8   2p3/2  3/2  -2   3     -40.12190927        35183.825     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515191       -29945.683    -1.000
   8   3s1/2  1/2  -1   3      -4.51025492        29961.304     1.000
                                                     15.621    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765176        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195974        -1258.701    -0.486
   8   3p1/2 -1/2   1   5      -2.47482007        -7740.959     0.486
   8   3p3/2  1/2  -2   4      -2.39677354         1726.479     0.149
   8   3p1/2  1/2   1   4      -2.46998377         7269.649    -0.148
   8   3p3/2  3/2  -2   3      -2.40232815         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.203
                                      (S)           -21.295
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536917
                  INT       -0.0330536917     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819814
                  INT       -0.0001819814     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049493
                  INT        0.0000049493     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403662
                  INT       -0.0190403662     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009200670
                  INT       -0.0009200670     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977663
                  INT       -0.0000977663     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496223
                  INT        0.0056496223     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036489271
                  INT       -0.0036489271     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651011
                  INT        0.0000651011     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968855
                  INT        0.0164968855     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035586194
                  INT       -0.0035586194     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140283
                  INT       -0.0000140283     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707035
                  INT       -0.0332707035     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429338
                  INT       -0.0002429338     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004691
                  INT        0.0000004691     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523860038
                  INT       -0.0523860038     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009379611
                  INT       -0.0009379611     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138233
                  INT        0.0000138233     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346689
                  INT       -0.0486346689     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560726
                  INT       -0.0001560726     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781591
                  INT       -0.0000781591     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346236934
                  INT       -0.0346236934     RAT   1.0000000000
 IT   8  spin     DNS        0.0054112744
                  INT        0.0054112744     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229415
                  INT       -0.0004229415     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000021
 <SCF>:     TOTDOSEF    28.9709773174  TOTDOSEFX   28.9709773174

 <CHRDNS>:  TOTNOS       9.0000000021  DQ           0.0000000021
 <CHRDNS>:  TOTDOS      28.9709773174  TOTDOSX     28.9709773174


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

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7249  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7338  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7319   0.2132   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2170   0.06591 -0.00317     9.95 v+c  -11.26
 E_band         3.45154614 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187866 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308100538315     
 <SCF>:   QEL    21.895138631437007     
 <SCF>:   QEL    22.987733248414713     
 <SCF>:   QEL    24.065618724193836     
 <SCF>:   QEL    13.014619378446604     
 <SCF>:   QEL    21.939057633187570     
 <SCF>:   QEL    23.029482613406113     
 <SCF>:   QEL    24.109522429837721     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.1265D-07     B =  6.1871D-07
     rms-error for type  2:  V =  4.5663D-07     B =  4.4176D-07
     rms-error for type  3:  V =  6.3702D-07     B =  3.3087D-06
     rms-error for type  4:  V =  4.7704D-07     B =  8.9746D-06
     rms-error for type  5:  V =  1.2006D-06     B =  1.5330D-06
     rms-error for type  6:  V =  5.1280D-07     B =  1.7988D-06
     rms-error for type  7:  V =  3.5458D-07     B =  1.2620D-06
     rms-error for type  8:  V =  6.2247D-07     B =  1.6415D-05
     iter.  86     average:  V =  1.2006D-06     B =  1.6415D-05

     execution time for last iteration        13.387 sec


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


 *******************************************************************************
  86 ERR 0.120E-05 0.164E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722940      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721011       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100255       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175504        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174667        -1182.045    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173831         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406853         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172994         3543.832     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    -355.61973104     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972396      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011823       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319457       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313028        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606761       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306602         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613067        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300177        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823850       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753813        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633863        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610614        -1000.933    -0.320
   2   3p1/2 -1/2   1   5      -1.68397153        -5174.533     0.320
   2   3p3/2  1/2  -2   3      -1.63587590          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420217         5198.511    -0.346
   2   3p3/2  3/2  -2   3      -1.63564783         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933309     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932245      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525122      -180154.736    -0.998
   3   2s1/2  1/2  -1   3     -42.98406782       180161.224     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919425       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888277       -10107.248    -0.331
   3   2p1/2 -1/2   1   5     -36.10886811       -52998.848     0.330
   3   2p3/2  1/2  -2   3     -35.58857166        10076.906     0.334
   3   2p1/2  1/2   1   3     -36.10917278        53028.077    -0.333
   3   2p3/2  3/2  -2   3     -35.58826091        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319324       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011556        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562883        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459122        -1252.858    -0.289
   3   3p1/2 -1/2   1   5      -2.07507630        -6268.272     0.288
   3   3p3/2  1/2  -2   4      -2.01358813         1153.549     0.376
   3   3p1/2  1/2   1   4      -2.07608237         6368.043    -0.376
   3   3p3/2  3/2  -2   3      -2.01261633         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359640     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357349      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031704      -209101.847    -0.998
   4   2s1/2  1/2  -1   3     -48.04775988       209116.035     0.998
                                                     14.188    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466073       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399043       -11760.117    -0.330
   4   2p1/2 -1/2   1   5     -40.73692328       -61852.931     0.329
   4   2p3/2  1/2  -2   3     -40.10332152        11697.827     0.335
   4   2p1/2  1/2   1   3     -40.73757749        61912.790    -0.334
   4   2p3/2  3/2  -2   3     -40.10265398        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168177       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566799        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463101        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257959        -1530.441    -0.263
   4   3p1/2 -1/2   1   5      -2.45753380        -7459.025     0.263
   4   3p3/2  1/2  -2   4      -2.38063518         1346.176     0.398
   4   3p1/2  1/2   1   4      -2.45948699         7644.660    -0.398
   4   3p3/2  3/2  -2   3      -2.37878261         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.494
                                      (S)             8.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300379      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300969       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998809       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093383        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093456        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093604         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857355     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856235      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139634      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136133       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401337       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400259        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698055       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399180         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699123        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398102        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214725        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837533        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.587     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825471         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611422     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610714      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188004      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229812       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591148       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601991       -10086.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13641657       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612838        10097.283     0.332
   7   2p1/2  1/2   1   3     -36.13631045        53008.144    -0.331
   7   2p3/2  3/2  -2   3     -35.61623690        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408693       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515946        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519310        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553677        -1185.248    -0.348
   7   3p1/2 -1/2   1   5      -2.09746044        -6350.433     0.348
   7   3p3/2  1/2  -2   3      -2.03588430         1219.582     0.318
   7   3p1/2  1/2   1   3      -2.09711164         6315.898    -0.318
   7   3p3/2  3/2  -2   3      -2.03623584         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031142     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034269      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146760      -209128.325    -0.998
   8   2s1/2  1/2  -1   3     -48.06790997       209092.458     0.998
                                                    -35.867     0.000

   8   2p3/2 -3/2  -2   9     -40.11686285       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853629       -11651.547    -0.340
   8   2p1/2 -1/2   1   5     -40.75381671       -61957.995     0.339
   8   2p3/2  1/2  -2   3     -40.12021839        11808.190     0.326
   8   2p1/2  1/2   1   3     -40.75217184        61807.501    -0.325
   8   2p3/2  3/2  -2   3     -40.12190928        35183.825     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515186       -29945.683    -1.000
   8   3s1/2  1/2  -1   3      -4.51025497        29961.304     1.000
                                                     15.621    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765171        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195972        -1258.700    -0.486
   8   3p1/2 -1/2   1   5      -2.47482009        -7740.960     0.486
   8   3p3/2  1/2  -2   4      -2.39677354         1726.481     0.149
   8   3p1/2  1/2   1   4      -2.46998376         7269.646    -0.148
   8   3p3/2  3/2  -2   3      -2.40232820         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.203
                                      (S)           -21.295
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0330536914
                  INT       -0.0330536914     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819824
                  INT       -0.0001819824     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049493
                  INT        0.0000049493     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403687
                  INT       -0.0190403687     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009200719
                  INT       -0.0009200719     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977669
                  INT       -0.0000977669     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496217
                  INT        0.0056496217     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036489481
                  INT       -0.0036489481     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651015
                  INT        0.0000651015     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968847
                  INT        0.0164968847     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035586407
                  INT       -0.0035586407     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140284
                  INT       -0.0000140284     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707035
                  INT       -0.0332707035     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429352
                  INT       -0.0002429352     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004691
                  INT        0.0000004691     RAT   1.0000000003
 IT   6  charge   DNS       -0.0523860035
                  INT       -0.0523860035     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009379665
                  INT       -0.0009379665     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138234
                  INT        0.0000138234     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346677
                  INT       -0.0486346677     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560732
                  INT       -0.0001560732     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781596
                  INT       -0.0000781596     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346236879
                  INT       -0.0346236879     RAT   1.0000000000
 IT   8  spin     DNS        0.0054113075
                  INT        0.0054113075     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229440
                  INT       -0.0004229440     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000017
 <SCF>:     TOTDOSEF    28.9709775413  TOTDOSEFX   28.9709775413

 <CHRDNS>:  TOTNOS       9.0000000017  DQ           0.0000000017
 <CHRDNS>:  TOTDOS      28.9709775413  TOTDOSX     28.9709775413


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

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7249  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7338  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3147  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.23 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.61 v+c    1.88
 E_band         3.50522470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2598  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3100   4.6082    0.7319   0.2132   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2170   0.06591 -0.00317     9.95 v+c  -11.26
 E_band         3.45154613 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187866 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308101560841     
 <SCF>:   QEL    21.895138633139425     
 <SCF>:   QEL    22.987733249735758     
 <SCF>:   QEL    24.065618722556803     
 <SCF>:   QEL    13.014619378587501     
 <SCF>:   QEL    21.939057632942486     
 <SCF>:   QEL    23.029482612459628     
 <SCF>:   QEL    24.109522429675529     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.0495D-07     B =  6.1678D-07
     rms-error for type  2:  V =  4.4028D-07     B =  4.3600D-07
     rms-error for type  3:  V =  6.2196D-07     B =  3.3179D-06
     rms-error for type  4:  V =  4.8880D-07     B =  8.9644D-06
     rms-error for type  5:  V =  1.1922D-06     B =  1.5308D-06
     rms-error for type  6:  V =  5.0852D-07     B =  1.7977D-06
     rms-error for type  7:  V =  3.4576D-07     B =  1.2622D-06
     rms-error for type  8:  V =  6.0619D-07     B =  1.6422D-05
     iter.  87     average:  V =  1.1922D-06     B =  1.6422D-05

     execution time for last iteration        13.377 sec


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


 *******************************************************************************
  87 ERR 0.119E-05 0.164E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722941      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721012       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100255       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175505        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174668        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173831         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406853         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172995         3543.832     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    -355.61973100     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972392      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011822       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319456       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313028        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606760       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306601         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613066        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300176        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823851       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753813        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633864        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610615        -1000.934    -0.320
   2   3p1/2 -1/2   1   5      -1.68397154        -5174.532     0.320
   2   3p3/2  1/2  -2   3      -1.63587590          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420217         5198.512    -0.346
   2   3p3/2  3/2  -2   3      -1.63564783         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933303     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932239      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525122      -180154.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98406779       180161.225     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919423       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888275       -10107.248    -0.331
   3   2p1/2 -1/2   1   5     -36.10886808       -52998.848     0.330
   3   2p3/2  1/2  -2   3     -35.58857163        10076.906     0.334
   3   2p1/2  1/2   1   3     -36.10917276        53028.078    -0.333
   3   2p3/2  3/2  -2   3     -35.58826087        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319328       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011552        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562887        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459123        -1252.860    -0.289
   3   3p1/2 -1/2   1   5      -2.07507629        -6268.271     0.288
   3   3p3/2  1/2  -2   4      -2.01358812         1153.548     0.376
   3   3p1/2  1/2   1   4      -2.07608239         6368.044    -0.376
   3   3p3/2  3/2  -2   3      -2.01261629         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359630     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357340      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031706      -209101.846    -0.998
   4   2s1/2  1/2  -1   3     -48.04775980       209116.035     0.998
                                                     14.189    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466073       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399040       -11760.118    -0.330
   4   2p1/2 -1/2   1   5     -40.73692322       -61852.930     0.329
   4   2p3/2  1/2  -2   3     -40.10332146        11697.825     0.335
   4   2p1/2  1/2   1   3     -40.73757746        61912.792    -0.334
   4   2p3/2  3/2  -2   3     -40.10265390        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168189       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566786        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463113        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257962        -1530.445    -0.263
   4   3p1/2 -1/2   1   5      -2.45753377        -7459.020     0.263
   4   3p3/2  1/2  -2   4      -2.38063513         1346.173     0.398
   4   3p1/2  1/2   1   4      -2.45948704         7644.663    -0.398
   4   3p3/2  3/2  -2   3      -2.37878248         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.494
                                      (S)             8.533
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300380      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300970       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998809       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093383        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093457        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093604         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857352     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856232      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139634      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136133       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401336       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400258        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698055       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399180         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699122        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398101        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226093       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214724        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825471         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611418     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610710      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188002      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229811       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591146       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601989       -10086.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13641656       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612837        10097.283     0.332
   7   2p1/2  1/2   1   3     -36.13631043        53008.143    -0.331
   7   2p3/2  3/2  -2   3     -35.61623689        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408691       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515948        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519308        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553676        -1185.248    -0.348
   7   3p1/2 -1/2   1   5      -2.09746045        -6350.433     0.348
   7   3p3/2  1/2  -2   3      -2.03588430         1219.582     0.318
   7   3p1/2  1/2   1   3      -2.09711163         6315.897    -0.318
   7   3p3/2  3/2  -2   3      -2.03623586         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031132     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034259      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146743      -209128.325    -0.998
   8   2s1/2  1/2  -1   3     -48.06791005       209092.457     0.998
                                                    -35.868     0.000

   8   2p3/2 -3/2  -2   9     -40.11686269       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853621       -11651.544    -0.340
   8   2p1/2 -1/2   1   5     -40.75381669       -61957.998     0.339
   8   2p3/2  1/2  -2   3     -40.12021837        11808.193     0.326
   8   2p1/2  1/2   1   3     -40.75217176        61807.498    -0.325
   8   2p3/2  3/2  -2   3     -40.12190933        35183.825     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515154       -29945.683    -1.000
   8   3s1/2  1/2  -1   3      -4.51025526        29961.304     1.000
                                                     15.622    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765140        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195956        -1258.696    -0.486
   8   3p1/2 -1/2   1   5      -2.47482022        -7740.965     0.486
   8   3p3/2  1/2  -2   4      -2.39677357         1726.496     0.149
   8   3p1/2  1/2   1   4      -2.46998370         7269.632    -0.148
   8   3p3/2  3/2  -2   3      -2.40232848         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.204
                                      (S)           -21.296
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536893
                  INT       -0.0330536893     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819892
                  INT       -0.0001819892     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049495
                  INT        0.0000049495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403846
                  INT       -0.0190403846     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009201037
                  INT       -0.0009201037     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977710
                  INT       -0.0000977710     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496182
                  INT        0.0056496182     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036490861
                  INT       -0.0036490861     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651037
                  INT        0.0000651037     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968797
                  INT        0.0164968797     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035587800
                  INT       -0.0035587800     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140293
                  INT       -0.0000140293     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707033
                  INT       -0.0332707033     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429444
                  INT       -0.0002429444     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004691
                  INT        0.0000004691     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523860018
                  INT       -0.0523860018     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009380014
                  INT       -0.0009380014     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138238
                  INT        0.0000138238     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346600
                  INT       -0.0486346600     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560773
                  INT       -0.0001560773     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781627
                  INT       -0.0000781627     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346236526
                  INT       -0.0346236526     RAT   1.0000000000
 IT   8  spin     DNS        0.0054115241
                  INT        0.0054115241     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229605
                  INT       -0.0004229605     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000039
 <SCF>:     TOTDOSEF    28.9709788955  TOTDOSEFX   28.9709788955

 <CHRDNS>:  TOTNOS       9.0000000039  DQ           0.0000000039
 <CHRDNS>:  TOTDOS      28.9709788955  TOTDOSX     28.9709788955


 *******************************************************************************

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636237 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7249  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7339  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3148  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0853  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.62 v+c    1.88
 E_band         3.50522469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2599  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7319   0.2133   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2170   0.06591 -0.00318     9.95 v+c  -11.26
 E_band         3.45154609 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187865 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308107813872     
 <SCF>:   QEL    21.895138635881555     
 <SCF>:   QEL    22.987733251942888     
 <SCF>:   QEL    24.065618728564139     
 <SCF>:   QEL    13.014619379543110     
 <SCF>:   QEL    21.939057633321028     
 <SCF>:   QEL    23.029482612414057     
 <SCF>:   QEL    24.109522406549988     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  8.5641D-07     B =  6.0557D-07
     rms-error for type  2:  V =  4.1004D-07     B =  4.0557D-07
     rms-error for type  3:  V =  6.1144D-07     B =  3.3753D-06
     rms-error for type  4:  V =  4.3454D-07     B =  8.9021D-06
     rms-error for type  5:  V =  1.1565D-06     B =  1.5170D-06
     rms-error for type  6:  V =  5.2029D-07     B =  1.7908D-06
     rms-error for type  7:  V =  3.4737D-07     B =  1.2636D-06
     rms-error for type  8:  V =  7.0177D-07     B =  1.6460D-05
     iter.  88     average:  V =  1.1565D-06     B =  1.6460D-05

     execution time for last iteration        13.375 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.116E-05 0.165E-04 EF  0.69989 -0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722941      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721012       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100255       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098127        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175505        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174668        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173831         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406853         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172995         3543.832     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    -355.61973100     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972392      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011822       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319456       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313028        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606760       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306601         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613066        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300176        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823851       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753813        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633864        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610615        -1000.934    -0.320
   2   3p1/2 -1/2   1   5      -1.68397154        -5174.532     0.320
   2   3p3/2  1/2  -2   3      -1.63587590          977.007     0.346
   2   3p1/2  1/2   1   3      -1.68420217         5198.512    -0.346
   2   3p3/2  3/2  -2   3      -1.63564783         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933303     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932239      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525122      -180154.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98406778       180161.225     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919424       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888275       -10107.248    -0.331
   3   2p1/2 -1/2   1   5     -36.10886808       -52998.848     0.330
   3   2p3/2  1/2  -2   3     -35.58857163        10076.906     0.334
   3   2p1/2  1/2   1   3     -36.10917276        53028.078    -0.333
   3   2p3/2  3/2  -2   3     -35.58826087        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319328       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011552        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562887        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459123        -1252.860    -0.289
   3   3p1/2 -1/2   1   5      -2.07507629        -6268.271     0.288
   3   3p3/2  1/2  -2   4      -2.01358811         1153.548     0.376
   3   3p1/2  1/2   1   4      -2.07608239         6368.044    -0.376
   3   3p3/2  3/2  -2   3      -2.01261629         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359631     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357340      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031707      -209101.846    -0.998
   4   2s1/2  1/2  -1   3     -48.04775979       209116.035     0.998
                                                     14.189    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466073       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399041       -11760.119    -0.330
   4   2p1/2 -1/2   1   5     -40.73692322       -61852.930     0.329
   4   2p3/2  1/2  -2   3     -40.10332146        11697.825     0.335
   4   2p1/2  1/2   1   3     -40.73757746        61912.792    -0.334
   4   2p3/2  3/2  -2   3     -40.10265389        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168190       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566785        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463114        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257963        -1530.446    -0.263
   4   3p1/2 -1/2   1   5      -2.45753377        -7459.020     0.263
   4   3p3/2  1/2  -2   4      -2.38063512         1346.172     0.398
   4   3p1/2  1/2   1   4      -2.45948704         7644.663    -0.398
   4   3p3/2  3/2  -2   3      -2.37878247         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.494
                                      (S)             8.533
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300380      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300970       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998809       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093383        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093457        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093604         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857352     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856232      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139634      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136133       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401336       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400258        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698054       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399180         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699122        45067.560    -0.332
   6   2p3/2  3/2  -2   2     -31.29398101        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226093       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214724        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.745     0.331
   6   3p3/2  1/2  -2   3      -1.65829485          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825470         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611418     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610710      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188002      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229811       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591146       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601989       -10086.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13641656       -53018.317     0.332
   7   2p3/2  1/2  -2   3     -35.61612837        10097.283     0.332
   7   2p1/2  1/2   1   3     -36.13631043        53008.143    -0.331
   7   2p3/2  3/2  -2   3     -35.61623689        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408690       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515948        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519308        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553676        -1185.247    -0.348
   7   3p1/2 -1/2   1   5      -2.09746045        -6350.433     0.348
   7   3p3/2  1/2  -2   3      -2.03588431         1219.582     0.318
   7   3p1/2  1/2   1   3      -2.09711163         6315.897    -0.318
   7   3p3/2  3/2  -2   3      -2.03623586         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031132     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034259      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146741      -209128.326    -0.998
   8   2s1/2  1/2  -1   3     -48.06791006       209092.457     0.998
                                                    -35.868     0.000

   8   2p3/2 -3/2  -2   9     -40.11686268       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853620       -11651.544    -0.340
   8   2p1/2 -1/2   1   5     -40.75381670       -61957.998     0.339
   8   2p3/2  1/2  -2   3     -40.12021838        11808.194     0.326
   8   2p1/2  1/2   1   3     -40.75217175        61807.497    -0.325
   8   2p3/2  3/2  -2   3     -40.12190934        35183.825     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515151       -29945.683    -1.000
   8   3s1/2  1/2  -1   3      -4.51025528        29961.305     1.000
                                                     15.622    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765137        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195954        -1258.695    -0.486
   8   3p1/2 -1/2   1   5      -2.47482023        -7740.965     0.486
   8   3p3/2  1/2  -2   4      -2.39677357         1726.498     0.149
   8   3p1/2  1/2   1   4      -2.46998370         7269.630    -0.148
   8   3p3/2  3/2  -2   3      -2.40232850         4289.852     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.204
                                      (S)           -21.296
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001385


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536891
                  INT       -0.0330536891     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819898
                  INT       -0.0001819898     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049495
                  INT        0.0000049495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190403864
                  INT       -0.0190403864     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009201066
                  INT       -0.0009201066     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977714
                  INT       -0.0000977714     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496178
                  INT        0.0056496178     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036490984
                  INT       -0.0036490984     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651039
                  INT        0.0000651039     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968794
                  INT        0.0164968794     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035587924
                  INT       -0.0035587924     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140294
                  INT       -0.0000140294     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707033
                  INT       -0.0332707033     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429452
                  INT       -0.0002429452     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004691
                  INT        0.0000004691     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523860015
                  INT       -0.0523860015     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009380046
                  INT       -0.0009380046     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138239
                  INT        0.0000138239     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346591
                  INT       -0.0486346591     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560777
                  INT       -0.0001560777     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781630
                  INT       -0.0000781630     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346236491
                  INT       -0.0346236491     RAT   1.0000000000
 IT   8  spin     DNS        0.0054115431
                  INT        0.0054115431     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229619
                  INT       -0.0004229619     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999962
 <SCF>:     TOTDOSEF    28.9709791073  TOTDOSEFX   28.9709791073

 <CHRDNS>:  TOTNOS       8.9999999962  DQ          -0.0000000038
 <CHRDNS>:  TOTDOS      28.9709791073  TOTDOSX     28.9709791073


 *******************************************************************************

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636238 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7250  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7339  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3148  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0854  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.62 v+c    1.88
 E_band         3.50522469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01142  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2599  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7319   0.2133   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2170   0.06591 -0.00318     9.95 v+c  -11.26
 E_band         3.45154608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187865 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308108121473     
 <SCF>:   QEL    21.895138635639707     
 <SCF>:   QEL    22.987733252062515     
 <SCF>:   QEL    24.065618726730488     
 <SCF>:   QEL    13.014619379475228     
 <SCF>:   QEL    21.939057633387741     
 <SCF>:   QEL    23.029482612674343     
 <SCF>:   QEL    24.109522407641428     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  8.5634D-07     B =  6.0530D-07
     rms-error for type  2:  V =  4.0577D-07     B =  4.0462D-07
     rms-error for type  3:  V =  6.0594D-07     B =  3.3786D-06
     rms-error for type  4:  V =  4.4592D-07     B =  8.9000D-06
     rms-error for type  5:  V =  1.1514D-06     B =  1.5166D-06
     rms-error for type  6:  V =  5.1584D-07     B =  1.7904D-06
     rms-error for type  7:  V =  3.4423D-07     B =  1.2636D-06
     rms-error for type  8:  V =  6.8360D-07     B =  1.6461D-05
     iter.  89     average:  V =  1.1514D-06     B =  1.6461D-05

     execution time for last iteration        13.363 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.115E-05 0.165E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064689     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722940      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721011       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100255       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098126        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175504        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174667        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406016        -6004.345     0.332
   1   2p3/2  1/2  -2   3      -3.96173830         1180.511     0.334
   1   2p1/2  1/2   1   3      -3.99406852         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172994         3543.832     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    -355.61973101     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972393      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011821       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319456       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313027        -8618.783    -0.332
   2   2p1/2 -1/2   1   5     -31.68606760       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306601         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613066        45071.293    -0.332
   2   2p3/2  3/2  -2   3     -31.26300176        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823852       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753812        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633865        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610616        -1000.934    -0.320
   2   3p1/2 -1/2   1   5      -1.68397153        -5174.532     0.320
   2   3p3/2  1/2  -2   3      -1.63587590          977.006     0.346
   2   3p1/2  1/2   1   3      -1.68420218         5198.512    -0.346
   2   3p3/2  3/2  -2   3      -1.63564782         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933306     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932242      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525125      -180154.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98406777       180161.225     0.998
                                                      6.489    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919426       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888277       -10107.249    -0.331
   3   2p1/2 -1/2   1   5     -36.10886808       -52998.847     0.330
   3   2p3/2  1/2  -2   3     -35.58857163        10076.905     0.334
   3   2p1/2  1/2   1   3     -36.10917278        53028.078    -0.333
   3   2p3/2  3/2  -2   3     -35.58826086        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319334       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011545        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562893        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459125        -1252.862    -0.289
   3   3p1/2 -1/2   1   5      -2.07507627        -6268.269     0.288
   3   3p3/2  1/2  -2   4      -2.01358809         1153.546     0.376
   3   3p1/2  1/2   1   4      -2.07608241         6368.046    -0.376
   3   3p3/2  3/2  -2   3      -2.01261623         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.624
                                      (S)             4.650
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359635     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357345      2312159.498     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031715      -209101.846    -0.998
   4   2s1/2  1/2  -1   3     -48.04775974       209116.035     0.998
                                                     14.189    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466080       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399044       -11760.120    -0.330
   4   2p1/2 -1/2   1   5     -40.73692322       -61852.928     0.329
   4   2p3/2  1/2  -2   3     -40.10332146        11697.824     0.335
   4   2p1/2  1/2   1   3     -40.73757750        61912.793    -0.334
   4   2p3/2  3/2  -2   3     -40.10265386        35187.678     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168206       -29942.337    -1.000
   4   3s1/2  1/2  -1   3      -4.48566768        29936.245     1.000
                                                     -6.092     0.000

   4   3p3/2 -3/2  -2  14      -2.38463129        -4284.942    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257966        -1530.452    -0.263
   4   3p1/2 -1/2   1   5      -2.45753372        -7459.014     0.263
   4   3p3/2  1/2  -2   4      -2.38063506         1346.169     0.398
   4   3p1/2  1/2   1   4      -2.45948710         7644.667    -0.398
   4   3p3/2  3/2  -2   3      -2.37878231         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.495
                                      (S)             8.533
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300379      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300969       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998808       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999067        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093382        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093456        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329072        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093530         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328997         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093603         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857353     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856233      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139633      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136132       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401336       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400258        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698054       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399179         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699122        45067.561    -0.332
   6   2p3/2  3/2  -2   2     -31.29398101        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226093       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214723        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833506         -993.756    -0.331
   6   3p1/2 -1/2   1   5      -1.70656678        -5199.744     0.331
   6   3p3/2  1/2  -2   3      -1.65829484          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660683         5203.882    -0.335
   6   3p3/2  3/2  -2   3      -1.65825470         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611420     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610712      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01188001      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229813       180156.907     0.998
                                                     -2.344     0.000

   7   2p3/2 -3/2  -2   9     -35.61591146       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601990       -10086.705    -0.333
   7   2p1/2 -1/2   1   5     -36.13641657       -53018.318     0.332
   7   2p3/2  1/2  -2   3     -35.61612838        10097.283     0.332
   7   2p1/2  1/2   1   3     -36.13631043        53008.143    -0.331
   7   2p3/2  3/2  -2   3     -35.61623691        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408687       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515951        25416.111     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519305        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553674        -1185.247    -0.348
   7   3p1/2 -1/2   1   5      -2.09746045        -6350.434     0.348
   7   3p3/2  1/2  -2   3      -2.03588431         1219.583     0.318
   7   3p1/2  1/2   1   3      -2.09711162         6315.896    -0.318
   7   3p3/2  3/2  -2   3      -2.03623588         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031133     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034260      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146723      -209128.326    -0.998
   8   2s1/2  1/2  -1   3     -48.06791021       209092.456     0.998
                                                    -35.870     0.000

   8   2p3/2 -3/2  -2   9     -40.11686254       -35189.883    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853614       -11651.540    -0.340
   8   2p1/2 -1/2   1   5     -40.75381672       -61958.002     0.339
   8   2p3/2  1/2  -2   3     -40.12021840        11808.198     0.326
   8   2p1/2  1/2   1   3     -40.75217170        61807.493    -0.325
   8   2p3/2  3/2  -2   3     -40.12190945        35183.825     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49515111       -29945.682    -1.000
   8   3s1/2  1/2  -1   3      -4.51025564        29961.305     1.000
                                                     15.622    -0.000

   8   3p3/2 -3/2  -2  14      -2.38765098        -4286.319    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195934        -1258.689    -0.486
   8   3p1/2 -1/2   1   5      -2.47482039        -7740.971     0.486
   8   3p3/2  1/2  -2   4      -2.39677361         1726.516     0.149
   8   3p1/2  1/2   1   4      -2.46998362         7269.612    -0.148
   8   3p3/2  3/2  -2   3      -2.40232885         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.205
                                      (S)           -21.297
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536859
                  INT       -0.0330536859     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001819986
                  INT       -0.0001819986     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049497
                  INT        0.0000049497     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190404093
                  INT       -0.0190404093     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009201486
                  INT       -0.0009201486     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000977764
                  INT       -0.0000977764     RAT   1.0000000000
 IT   3  charge   DNS        0.0056496129
                  INT        0.0056496129     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036492742
                  INT       -0.0036492742     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651069
                  INT        0.0000651069     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968753
                  INT        0.0164968753     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035589685
                  INT       -0.0035589685     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140303
                  INT       -0.0000140303     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707028
                  INT       -0.0332707028     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002429569
                  INT       -0.0002429569     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004692
                  INT        0.0000004692     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523859981
                  INT       -0.0523859981     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009380494
                  INT       -0.0009380494     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138245
                  INT        0.0000138245     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486346476
                  INT       -0.0486346476     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001560837
                  INT       -0.0001560837     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781669
                  INT       -0.0000781669     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346236020
                  INT       -0.0346236020     RAT   1.0000000000
 IT   8  spin     DNS        0.0054118136
                  INT        0.0054118136     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004229823
                  INT       -0.0004229823     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999342
 <SCF>:     TOTDOSEF    28.9709814396  TOTDOSEFX   28.9709814396

 <CHRDNS>:  TOTNOS       8.9999999342  DQ          -0.0000000658
 <CHRDNS>:  TOTDOS      28.9709814396  TOTDOSX     28.9709814396


 *******************************************************************************

 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    0.69988692


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0632  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7250  -0.0115   0.03587 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7339  -0.0121   0.03576 -0.00037    -2.60 v+c   -1.52
 E_band         2.22563166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3148  -0.0478   0.01184  0.00068     0.35 cor    4.62
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3130  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.53
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2377  -0.0854  -0.01545  0.00074     0.63 cor    8.49
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2439  -0.0881  -0.01542  0.00072    -6.62 v+c    1.88
 E_band         3.50522469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2446  -0.0025  -0.01143  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2599  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4610   0.0161  -0.01574 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4782   0.0148  -0.01610 -0.00050     0.57 v+c   -0.97
 E_band         2.80027676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7319   0.2133   0.06622 -0.00316    -2.11 cor  -21.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7470   0.2170   0.06592 -0.00318     9.95 v+c  -11.26
 E_band         3.45154605 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187866 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308111320186     
 <SCF>:   QEL    21.895138634551465     
 <SCF>:   QEL    22.987733251169086     
 <SCF>:   QEL    24.065618726735384     
 <SCF>:   QEL    13.014619379303294     
 <SCF>:   QEL    21.939057638370649     
 <SCF>:   QEL    23.029482610972842     
 <SCF>:   QEL    24.109522395374547     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  8.5828D-07     B =  6.0352D-07
     rms-error for type  2:  V =  3.7456D-07     B =  3.9708D-07
     rms-error for type  3:  V =  6.1535D-07     B =  3.4194D-06
     rms-error for type  4:  V =  4.2879D-07     B =  8.8796D-06
     rms-error for type  5:  V =  1.1314D-06     B =  1.5135D-06
     rms-error for type  6:  V =  5.4602D-07     B =  1.7855D-06
     rms-error for type  7:  V =  3.0275D-07     B =  1.2640D-06
     rms-error for type  8:  V =  6.5779D-07     B =  1.6462D-05
     iter.  90     average:  V =  1.1314D-06     B =  1.6462D-05

     execution time for last iteration        13.364 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.113E-05 0.165E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722938      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721009       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100252       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098123        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175502        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174664        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406013        -6004.344     0.332
   1   2p3/2  1/2  -2   3      -3.96173827         1180.510     0.334
   1   2p1/2  1/2   1   3      -3.99406850         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172991         3543.832     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    -355.61973104     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972396      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035905      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011817       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319457       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313027        -8618.784    -0.332
   2   2p1/2 -1/2   1   5     -31.68606758       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306599         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613065        45071.294    -0.332
   2   2p3/2  3/2  -2   3     -31.26300172        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823859       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753805        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633872        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610618        -1000.936    -0.320
   2   3p1/2 -1/2   1   5      -1.68397151        -5174.529     0.320
   2   3p3/2  1/2  -2   3      -1.63587588          977.004     0.346
   2   3p1/2  1/2   1   3      -1.68420220         5198.514    -0.346
   2   3p3/2  3/2  -2   3      -1.63564775         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000522

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933317     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932252      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525140      -180154.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98406766       180161.226     0.998
                                                      6.491    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919440       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888283       -10107.252    -0.331
   3   2p1/2 -1/2   1   5     -36.10886808       -52998.844     0.330
   3   2p3/2  1/2  -2   3     -35.58857163        10076.902     0.334
   3   2p1/2  1/2   1   3     -36.10917284        53028.082    -0.333
   3   2p3/2  3/2  -2   3     -35.58826079        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319366       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011510        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562924        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459133        -1252.875    -0.289
   3   3p1/2 -1/2   1   5      -2.07507616        -6268.256     0.288
   3   3p3/2  1/2  -2   4      -2.01358795         1153.537     0.376
   3   3p1/2  1/2   1   4      -2.07608252         6368.055    -0.376
   3   3p3/2  3/2  -2   3      -2.01261588         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.626
                                      (S)             4.651
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359653     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357362      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031758      -209101.844    -0.998
   4   2s1/2  1/2  -1   3     -48.04775940       209116.038     0.998
                                                     14.194    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466116       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399060       -11760.130    -0.330
   4   2p1/2 -1/2   1   5     -40.73692319       -61852.919     0.329
   4   2p3/2  1/2  -2   3     -40.10332142        11697.814     0.335
   4   2p1/2  1/2   1   3     -40.73757766        61912.802    -0.334
   4   2p3/2  3/2  -2   3     -40.10265362        35187.679     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168294       -29942.338    -1.000
   4   3s1/2  1/2  -1   3      -4.48566676        29936.244     1.000
                                                     -6.094     0.000

   4   3p3/2 -3/2  -2  14      -2.38463215        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257987        -1530.486    -0.263
   4   3p1/2 -1/2   1   5      -2.45753347        -7458.979     0.263
   4   3p3/2  1/2  -2   4      -2.38063469         1346.147     0.398
   4   3p1/2  1/2   1   4      -2.45948743         7644.689    -0.398
   4   3p3/2  3/2  -2   3      -2.37878142         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.497
                                      (S)             8.536
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300376      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300967       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998806       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999065        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093380        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093454        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329069        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093527         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328994         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093601         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857355     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856234      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136130       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401335       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400256        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698053       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399178         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699121        45067.561    -0.332
   6   2p3/2  3/2  -2   2     -31.29398099        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214719        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833504         -993.757    -0.331
   6   3p1/2 -1/2   1   5      -1.70656675        -5199.744     0.331
   6   3p3/2  1/2  -2   3      -1.65829481          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660681         5203.883    -0.335
   6   3p3/2  3/2  -2   3      -1.65825465         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611427     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610719      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187996      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229820       180156.906     0.998
                                                     -2.345     0.000

   7   2p3/2 -3/2  -2   9     -35.61591143       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601990       -10086.703    -0.333
   7   2p1/2 -1/2   1   5     -36.13641660       -53018.319     0.332
   7   2p3/2  1/2  -2   3     -35.61612841        10097.285     0.332
   7   2p1/2  1/2   1   3     -36.13631044        53008.142    -0.331
   7   2p3/2  3/2  -2   3     -35.61623697        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408670       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515964        25416.112     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519287        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553667        -1185.242    -0.348
   7   3p1/2 -1/2   1   5      -2.09746048        -6350.439     0.348
   7   3p3/2  1/2  -2   3      -2.03588433         1219.589     0.318
   7   3p1/2  1/2   1   3      -2.09711155         6315.891    -0.318
   7   3p3/2  3/2  -2   3      -2.03623601         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031133     -2312162.962    -0.990
   8   1s1/2  1/2  -1   2    -430.22034260      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146618      -209128.332    -0.998
   8   2s1/2  1/2  -1   3     -48.06791100       209092.452     0.998
                                                    -35.880     0.000

   8   2p3/2 -3/2  -2   9     -40.11686170       -35189.884    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853578       -11651.518    -0.340
   8   2p1/2 -1/2   1   5     -40.75381685       -61958.023     0.339
   8   2p3/2  1/2  -2   3     -40.12021852        11808.221     0.326
   8   2p1/2  1/2   1   3     -40.75217135        61807.471    -0.325
   8   2p3/2  3/2  -2   3     -40.12191006        35183.824     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49514884       -29945.680    -1.000
   8   3s1/2  1/2  -1   3      -4.51025768        29961.307     1.000
                                                     15.627    -0.000

   8   3p3/2 -3/2  -2  14      -2.38764878        -4286.318    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195821        -1258.656    -0.486
   8   3p1/2 -1/2   1   5      -2.47482131        -7741.004     0.486
   8   3p3/2  1/2  -2   4      -2.39677381         1726.620     0.149
   8   3p1/2  1/2   1   4      -2.46998320         7269.507    -0.148
   8   3p3/2  3/2  -2   3      -2.40233084         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.211
                                      (S)           -21.303
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536690
                  INT       -0.0330536690     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001820485
                  INT       -0.0001820485     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049511
                  INT        0.0000049511     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190405348
                  INT       -0.0190405348     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009203871
                  INT       -0.0009203871     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000978046
                  INT       -0.0000978046     RAT   1.0000000000
 IT   3  charge   DNS        0.0056495854
                  INT        0.0056495854     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036502716
                  INT       -0.0036502716     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651241
                  INT        0.0000651241     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968481
                  INT        0.0164968481     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035599677
                  INT       -0.0035599677     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140356
                  INT       -0.0000140356     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707005
                  INT       -0.0332707005     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002430235
                  INT       -0.0002430235     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004694
                  INT        0.0000004694     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859803
                  INT       -0.0523859803     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009383035
                  INT       -0.0009383035     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138282
                  INT        0.0000138282     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486345841
                  INT       -0.0486345841     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001561173
                  INT       -0.0001561173     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781892
                  INT       -0.0000781892     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346233371
                  INT       -0.0346233371     RAT   1.0000000000
 IT   8  spin     DNS        0.0054133494
                  INT        0.0054133494     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004230984
                  INT       -0.0004230984     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996753
 <SCF>:     TOTDOSEF    28.9709937766  TOTDOSEFX   28.9709937766

 <CHRDNS>:  TOTNOS       8.9999996753  DQ          -0.0000003247
 <CHRDNS>:  TOTDOS      28.9709937766  TOTDOSX     28.9709937766


 *******************************************************************************

 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    0.69988693


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0633  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7252  -0.0115   0.03588 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7341  -0.0121   0.03577 -0.00037    -2.61 v+c   -1.52
 E_band         2.22563166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3149  -0.0478   0.01185  0.00068     0.35 cor    4.63
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3131  -0.0497   0.01183  0.00067    -4.67 v+c   -0.05
 E_band         2.87466363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.54
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2378  -0.0854  -0.01546  0.00074     0.63 cor    8.50
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2440  -0.0881  -0.01543  0.00072    -6.62 v+c    1.88
 E_band         3.50522467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221073 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2447  -0.0025  -0.01143  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2599  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4612   0.0161  -0.01575 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4784   0.0148  -0.01611 -0.00050     0.57 v+c   -0.97
 E_band         2.80027687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7321   0.2133   0.06624 -0.00316    -2.11 cor  -21.21
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7472   0.2170   0.06593 -0.00318     9.95 v+c  -11.26
 E_band         3.45154583 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187870 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308132017665     
 <SCF>:   QEL    21.895138639600439     
 <SCF>:   QEL    22.987733253464839     
 <SCF>:   QEL    24.065618679462617     
 <SCF>:   QEL    13.014619380161569     
 <SCF>:   QEL    21.939057656802735     
 <SCF>:   QEL    23.029482635747776     
 <SCF>:   QEL    24.109522340658732     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  8.5324D-07     B =  5.9047D-07
     rms-error for type  2:  V =  5.6599D-07     B =  3.9655D-07
     rms-error for type  3:  V =  4.9989D-07     B =  3.6595D-06
     rms-error for type  4:  V =  7.0621D-07     B =  8.7429D-06
     rms-error for type  5:  V =  9.9367D-07     B =  1.4907D-06
     rms-error for type  6:  V =  5.3277D-07     B =  1.7578D-06
     rms-error for type  7:  V =  2.7611D-07     B =  1.2663D-06
     rms-error for type  8:  V =  4.6961D-07     B =  1.6488D-05
     iter.  91     average:  V =  9.9367D-07     B =  1.6488D-05

     execution time for last iteration        13.361 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.994E-06 0.165E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722938      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721008       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100252       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098123        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175502        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174664        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406012        -6004.344     0.332
   1   2p3/2  1/2  -2   3      -3.96173827         1180.510     0.334
   1   2p1/2  1/2   1   3      -3.99406850         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172991         3543.832     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    -355.61973105     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972396      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035906      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011817       154130.556     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319457       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313027        -8618.784    -0.332
   2   2p1/2 -1/2   1   5     -31.68606758       -45064.934     0.332
   2   2p3/2  1/2  -2   3     -31.26306599         8612.204     0.333
   2   2p1/2  1/2   1   3     -31.68613065        45071.294    -0.332
   2   2p3/2  3/2  -2   3     -31.26300173        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823860       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753804        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633873        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610618        -1000.937    -0.320
   2   3p1/2 -1/2   1   5      -1.68397151        -5174.529     0.320
   2   3p3/2  1/2  -2   3      -1.63587588          977.004     0.346
   2   3p1/2  1/2   1   3      -1.68420221         5198.514    -0.346
   2   3p3/2  3/2  -2   3      -1.63564775         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933317     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932252      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525141      -180154.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98406765       180161.226     0.998
                                                      6.491    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919440       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888283       -10107.253    -0.331
   3   2p1/2 -1/2   1   5     -36.10886808       -52998.844     0.330
   3   2p3/2  1/2  -2   3     -35.58857163        10076.902     0.334
   3   2p1/2  1/2   1   3     -36.10917285        53028.082    -0.333
   3   2p3/2  3/2  -2   3     -35.58826078        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319368       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011507        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562927        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459133        -1252.876    -0.289
   3   3p1/2 -1/2   1   5      -2.07507615        -6268.255     0.288
   3   3p3/2  1/2  -2   4      -2.01358794         1153.536     0.376
   3   3p1/2  1/2   1   4      -2.07608252         6368.056    -0.376
   3   3p3/2  3/2  -2   3      -2.01261586         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.626
                                      (S)             4.651
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359654     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357363      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031760      -209101.844    -0.998
   4   2s1/2  1/2  -1   3     -48.04775937       209116.038     0.998
                                                     14.194    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466118       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399061       -11760.130    -0.330
   4   2p1/2 -1/2   1   5     -40.73692318       -61852.919     0.329
   4   2p3/2  1/2  -2   3     -40.10332141        11697.814     0.335
   4   2p1/2  1/2   1   3     -40.73757766        61912.803    -0.334
   4   2p3/2  3/2  -2   3     -40.10265360        35187.679     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168300       -29942.338    -1.000
   4   3s1/2  1/2  -1   3      -4.48566670        29936.244     1.000
                                                     -6.094     0.000

   4   3p3/2 -3/2  -2  14      -2.38463221        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257989        -1530.488    -0.263
   4   3p1/2 -1/2   1   5      -2.45753345        -7458.977     0.263
   4   3p3/2  1/2  -2   4      -2.38063466         1346.145     0.398
   4   3p1/2  1/2   1   4      -2.45948745         7644.690    -0.398
   4   3p3/2  3/2  -2   3      -2.37878136         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.497
                                      (S)             8.536
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300376      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300966       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998806       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999065        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093380        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093454        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329069        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093527         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328994         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093601         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857355     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856234      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136130       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401335       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400257        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698053       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399178         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699121        45067.561    -0.332
   6   2p3/2  3/2  -2   2     -31.29398099        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214719        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833504         -993.757    -0.331
   6   3p1/2 -1/2   1   5      -1.70656675        -5199.744     0.331
   6   3p3/2  1/2  -2   3      -1.65829481          989.586     0.335
   6   3p1/2  1/2   1   3      -1.70660681         5203.883    -0.335
   6   3p3/2  3/2  -2   3      -1.65825465         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611426     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610719      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187995      -180159.251    -0.998
   7   2s1/2  1/2  -1   3     -43.01229820       180156.906     0.998
                                                     -2.345     0.000

   7   2p3/2 -3/2  -2   9     -35.61591142       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601989       -10086.703    -0.333
   7   2p1/2 -1/2   1   5     -36.13641660       -53018.319     0.332
   7   2p3/2  1/2  -2   3     -35.61612841        10097.285     0.332
   7   2p1/2  1/2   1   3     -36.13631043        53008.142    -0.331
   7   2p3/2  3/2  -2   3     -35.61623697        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408668       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515965        25416.112     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519286        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553666        -1185.242    -0.348
   7   3p1/2 -1/2   1   5      -2.09746048        -6350.439     0.348
   7   3p3/2  1/2  -2   3      -2.03588434         1219.589     0.318
   7   3p1/2  1/2   1   3      -2.09711154         6315.890    -0.318
   7   3p3/2  3/2  -2   3      -2.03623601         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.540
                                      (S)            -1.548
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031132     -2312162.963    -0.990
   8   1s1/2  1/2  -1   2    -430.22034260      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146611      -209128.332    -0.998
   8   2s1/2  1/2  -1   3     -48.06791105       209092.451     0.998
                                                    -35.881     0.000

   8   2p3/2 -3/2  -2   9     -40.11686164       -35189.884    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853576       -11651.516    -0.340
   8   2p1/2 -1/2   1   5     -40.75381686       -61958.024     0.339
   8   2p3/2  1/2  -2   3     -40.12021853        11808.222     0.326
   8   2p1/2  1/2   1   3     -40.75217133        61807.470    -0.325
   8   2p3/2  3/2  -2   3     -40.12191010        35183.824     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49514869       -29945.680    -1.000
   8   3s1/2  1/2  -1   3      -4.51025782        29961.307     1.000
                                                     15.627    -0.000

   8   3p3/2 -3/2  -2  14      -2.38764863        -4286.318    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195814        -1258.654    -0.486
   8   3p1/2 -1/2   1   5      -2.47482137        -7741.007     0.486
   8   3p3/2  1/2  -2   4      -2.39677383         1726.627     0.149
   8   3p1/2  1/2   1   4      -2.46998317         7269.500    -0.148
   8   3p3/2  3/2  -2   3      -2.40233097         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.211
                                      (S)           -21.304
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536711
                  INT       -0.0330536711     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001820518
                  INT       -0.0001820518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049512
                  INT        0.0000049512     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190405272
                  INT       -0.0190405272     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009204062
                  INT       -0.0009204062     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000978063
                  INT       -0.0000978063     RAT   1.0000000000
 IT   3  charge   DNS        0.0056495859
                  INT        0.0056495859     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036503400
                  INT       -0.0036503400     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651253
                  INT        0.0000651253     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968366
                  INT        0.0164968366     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035600343
                  INT       -0.0035600343     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140359
                  INT       -0.0000140359     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707019
                  INT       -0.0332707019     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002430281
                  INT       -0.0002430281     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004694
                  INT        0.0000004694     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859847
                  INT       -0.0523859847     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009383206
                  INT       -0.0009383206     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138284
                  INT        0.0000138284     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486345900
                  INT       -0.0486345900     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001561192
                  INT       -0.0001561192     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781907
                  INT       -0.0000781907     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346233322
                  INT       -0.0346233322     RAT   1.0000000000
 IT   8  spin     DNS        0.0054134527
                  INT        0.0054134527     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004231063
                  INT       -0.0004231063     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999846
 <SCF>:     TOTDOSEF    28.9709905306  TOTDOSEFX   28.9709905306

 <CHRDNS>:  TOTNOS       8.9999999846  DQ          -0.0000000154
 <CHRDNS>:  TOTDOS      28.9709905306  TOTDOSX     28.9709905306


 *******************************************************************************

 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    0.69988693


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0633  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7252  -0.0115   0.03589 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7341  -0.0121   0.03578 -0.00037    -2.61 v+c   -1.52
 E_band         2.22563166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3149  -0.0478   0.01185  0.00068     0.35 cor    4.63
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3131  -0.0497   0.01184  0.00067    -4.67 v+c   -0.05
 E_band         2.87466364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.54
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2378  -0.0854  -0.01546  0.00074     0.63 cor    8.50
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2440  -0.0881  -0.01543  0.00072    -6.62 v+c    1.88
 E_band         3.50522468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2447  -0.0025  -0.01143  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2599  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0062   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4612   0.0161  -0.01575 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4784   0.0148  -0.01611 -0.00050     0.57 v+c   -0.97
 E_band         2.80027687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.10 s    -21.30
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7322   0.2133   0.06624 -0.00316    -2.11 cor  -21.21
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7473   0.2170   0.06594 -0.00318     9.95 v+c  -11.26
 E_band         3.45154580 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187870 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308131942317     
 <SCF>:   QEL    21.895138642160379     
 <SCF>:   QEL    22.987733258538206     
 <SCF>:   QEL    24.065618692420994     
 <SCF>:   QEL    13.014619382736209     
 <SCF>:   QEL    21.939057660973774     
 <SCF>:   QEL    23.029482627771525     
 <SCF>:   QEL    24.109522321874614     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  8.5693D-07     B =  5.9086D-07
     rms-error for type  2:  V =  5.5619D-07     B =  3.9744D-07
     rms-error for type  3:  V =  4.9205D-07     B =  3.6672D-06
     rms-error for type  4:  V =  5.9421D-07     B =  8.7425D-06
     rms-error for type  5:  V =  1.0178D-06     B =  1.4917D-06
     rms-error for type  6:  V =  6.0337D-07     B =  1.7578D-06
     rms-error for type  7:  V =  2.6900D-07     B =  1.2663D-06
     rms-error for type  8:  V =  5.6167D-07     B =  1.6484D-05
     iter.  92     average:  V =  1.0178D-06     B =  1.6484D-05

     execution time for last iteration        13.379 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.102E-05 0.165E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394990     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722938      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721008       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100252       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098123        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175501        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174664        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406012        -6004.344     0.332
   1   2p3/2  1/2  -2   3      -3.96173827         1180.510     0.334
   1   2p1/2  1/2   1   3      -3.99406849         6005.878    -0.334
   1   2p3/2  3/2  -2   3      -3.96172990         3543.832     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    -355.61973107     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972398      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035908      -154129.274    -0.999
   2   2s1/2  1/2  -1   3     -38.13011818       154130.557     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319459       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313029        -8618.784    -0.332
   2   2p1/2 -1/2   1   5     -31.68606759       -45064.933     0.332
   2   2p3/2  1/2  -2   3     -31.26306600         8612.203     0.333
   2   2p1/2  1/2   1   3     -31.68613067        45071.294    -0.332
   2   2p3/2  3/2  -2   3     -31.26300173        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823862       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753803        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633875        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610619        -1000.937    -0.320
   2   3p1/2 -1/2   1   5      -1.68397151        -5174.529     0.320
   2   3p3/2  1/2  -2   3      -1.63587588          977.003     0.346
   2   3p1/2  1/2   1   3      -1.68420222         5198.515    -0.346
   2   3p3/2  3/2  -2   3      -1.63564774         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933318     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932253      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525144      -180154.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98406762       180161.226     0.998
                                                      6.491    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919443       -30275.563    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888284       -10107.253    -0.331
   3   2p1/2 -1/2   1   5     -36.10886807       -52998.843     0.330
   3   2p3/2  1/2  -2   3     -35.58857162        10076.901     0.334
   3   2p1/2  1/2   1   3     -36.10917285        53028.083    -0.333
   3   2p3/2  3/2  -2   3     -35.58826076        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319375       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011499        25386.054     1.000
                                                     -2.011     0.000

   3   3p3/2 -3/2  -2  14      -2.01562934        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459135        -1252.878    -0.289
   3   3p1/2 -1/2   1   5      -2.07507612        -6268.252     0.288
   3   3p3/2  1/2  -2   4      -2.01358791         1153.534     0.376
   3   3p1/2  1/2   1   4      -2.07608255         6368.058    -0.376
   3   3p3/2  3/2  -2   3      -2.01261578         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.626
                                      (S)             4.651
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000918

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359655     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357364      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031768      -209101.843    -0.998
   4   2s1/2  1/2  -1   3     -48.04775930       209116.038     0.998
                                                     14.195    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466124       -35185.283    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399063       -11760.132    -0.330
   4   2p1/2 -1/2   1   5     -40.73692316       -61852.917     0.329
   4   2p3/2  1/2  -2   3     -40.10332139        11697.812     0.335
   4   2p1/2  1/2   1   3     -40.73757768        61912.805    -0.334
   4   2p3/2  3/2  -2   3     -40.10265354        35187.679     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168317       -29942.338    -1.000
   4   3s1/2  1/2  -1   3      -4.48566652        29936.244     1.000
                                                     -6.095     0.000

   4   3p3/2 -3/2  -2  14      -2.38463237        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38257993        -1530.495    -0.263
   4   3p1/2 -1/2   1   5      -2.45753341        -7458.971     0.263
   4   3p3/2  1/2  -2   4      -2.38063459         1346.141     0.398
   4   3p1/2  1/2   1   4      -2.45948752         7644.694    -0.398
   4   3p3/2  3/2  -2   3      -2.37878118         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.498
                                      (S)             8.536
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300376      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300966       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998806       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999064        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093380        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093453        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329069        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093527         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328994         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093601         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857356     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856235      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136130       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401336       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400257        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698053       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399178         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699121        45067.561    -0.332
   6   2p3/2  3/2  -2   2     -31.29398099        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214718        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833504         -993.757    -0.331
   6   3p1/2 -1/2   1   5      -1.70656674        -5199.744     0.331
   6   3p3/2  1/2  -2   3      -1.65829481          989.585     0.335
   6   3p1/2  1/2   1   3      -1.70660681         5203.883    -0.335
   6   3p3/2  3/2  -2   3      -1.65825465         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.255
                                      (S)             0.257
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611427     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610719      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187994      -180159.252    -0.998
   7   2s1/2  1/2  -1   3     -43.01229821       180156.906     0.998
                                                     -2.345     0.000

   7   2p3/2 -3/2  -2   9     -35.61591141       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601989       -10086.703    -0.333
   7   2p1/2 -1/2   1   5     -36.13641660       -53018.319     0.332
   7   2p3/2  1/2  -2   3     -35.61612841        10097.285     0.332
   7   2p1/2  1/2   1   3     -36.13631043        53008.141    -0.331
   7   2p3/2  3/2  -2   3     -35.61623698        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408665       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515967        25416.112     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519283        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553665        -1185.241    -0.348
   7   3p1/2 -1/2   1   5      -2.09746049        -6350.440     0.348
   7   3p3/2  1/2  -2   3      -2.03588434         1219.590     0.318
   7   3p1/2  1/2   1   3      -2.09711153         6315.889    -0.318
   7   3p3/2  3/2  -2   3      -2.03623604         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.541
                                      (S)            -1.549
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031131     -2312162.963    -0.990
   8   1s1/2  1/2  -1   2    -430.22034259      2312161.912     0.990
                                                     -1.050     0.000

   8   2s1/2 -1/2  -1   7     -48.06146591      -209128.333    -0.998
   8   2s1/2  1/2  -1   3     -48.06791120       209092.450     0.998
                                                    -35.883     0.000

   8   2p3/2 -3/2  -2   9     -40.11686148       -35189.885    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853568       -11651.512    -0.340
   8   2p1/2 -1/2   1   5     -40.75381688       -61958.028     0.339
   8   2p3/2  1/2  -2   3     -40.12021855        11808.227     0.326
   8   2p1/2  1/2   1   3     -40.75217126        61807.466    -0.325
   8   2p3/2  3/2  -2   3     -40.12191021        35183.824     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49514824       -29945.679    -1.000
   8   3s1/2  1/2  -1   3      -4.51025822        29961.307     1.000
                                                     15.628    -0.000

   8   3p3/2 -3/2  -2  14      -2.38764820        -4286.318    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195792        -1258.648    -0.486
   8   3p1/2 -1/2   1   5      -2.47482155        -7741.013     0.486
   8   3p3/2  1/2  -2   4      -2.39677387         1726.647     0.149
   8   3p1/2  1/2   1   4      -2.46998309         7269.480    -0.148
   8   3p3/2  3/2  -2   3      -2.40233136         4289.853     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.212
                                      (S)           -21.305
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536680
                  INT       -0.0330536680     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001820617
                  INT       -0.0001820617     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049514
                  INT        0.0000049514     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190405512
                  INT       -0.0190405512     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009204550
                  INT       -0.0009204550     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000978117
                  INT       -0.0000978117     RAT   1.0000000000
 IT   3  charge   DNS        0.0056495806
                  INT        0.0056495806     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036505384
                  INT       -0.0036505384     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651288
                  INT        0.0000651288     RAT   1.0000000000
 IT   4  charge   DNS        0.0164968305
                  INT        0.0164968305     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035602308
                  INT       -0.0035602308     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140368
                  INT       -0.0000140368     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707016
                  INT       -0.0332707016     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002430413
                  INT       -0.0002430413     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004695
                  INT        0.0000004695     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859819
                  INT       -0.0523859819     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009383711
                  INT       -0.0009383711     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138291
                  INT        0.0000138291     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486345784
                  INT       -0.0486345784     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001561260
                  INT       -0.0001561260     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000781951
                  INT       -0.0000781951     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346232814
                  INT       -0.0346232814     RAT   1.0000000000
 IT   8  spin     DNS        0.0054137534
                  INT        0.0054137534     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004231289
                  INT       -0.0004231289     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999600
 <SCF>:     TOTDOSEF    28.9709926934  TOTDOSEFX   28.9709926934

 <CHRDNS>:  TOTNOS       8.9999999600  DQ          -0.0000000400
 <CHRDNS>:  TOTDOS      28.9709926934  TOTDOSX     28.9709926934


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69988693


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0633  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636246 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.51 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7252  -0.0115   0.03589 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6223   3.8951   -0.7342  -0.0121   0.03578 -0.00037    -2.61 v+c   -1.52
 E_band         2.22563164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1267   3.5932   -0.3149  -0.0478   0.01185  0.00068     0.35 cor    4.63
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9725   4.9877   -0.3132  -0.0497   0.01184  0.00067    -4.67 v+c   -0.05
 E_band         2.87466364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.54
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2378  -0.0854  -0.01546  0.00074     0.63 cor    8.50
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2440  -0.0881  -0.01543  0.00072    -6.62 v+c    1.88
 E_band         3.50522468 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2447  -0.0025  -0.01143  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2600  -0.0045  -0.01178  0.00008    -0.59 v+c   -0.34
 E_band         2.15841298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8147   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3551   3.5850    0.4612   0.0161  -0.01575 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4784   0.0148  -0.01611 -0.00050     0.57 v+c   -0.97
 E_band         2.80027689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.11 s    -21.31
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7322   0.2133   0.06625 -0.00316    -2.11 cor  -21.21
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6526   6.1095    0.7473   0.2171   0.06594 -0.00318     9.95 v+c  -11.26
 E_band         3.45154575 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187871 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308135528704     
 <SCF>:   QEL    21.895138618593393     
 <SCF>:   QEL    22.987733248098113     
 <SCF>:   QEL    24.065618693376674     
 <SCF>:   QEL    13.014619387659453     
 <SCF>:   QEL    21.939057664264848     
 <SCF>:   QEL    23.029482641405892     
 <SCF>:   QEL    24.109522305842283     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  8.6766D-07     B =  5.9202D-07
     rms-error for type  2:  V =  4.1931D-07     B =  4.0024D-07
     rms-error for type  3:  V =  5.7175D-07     B =  3.6901D-06
     rms-error for type  4:  V =  5.2817D-07     B =  8.7413D-06
     rms-error for type  5:  V =  1.0308D-06     B =  1.4944D-06
     rms-error for type  6:  V =  5.8079D-07     B =  1.7578D-06
     rms-error for type  7:  V =  2.8605D-07     B =  1.2663D-06
     rms-error for type  8:  V =  5.9857D-07     B =  1.6472D-05
     iter.  93     average:  V =  1.0308D-06     B =  1.6472D-05

     execution time for last iteration        13.386 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.103E-05 0.165E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119386     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394989     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722935      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38721004       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100249       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098119        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175498        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174661        -1182.046    -0.333
   1   2p1/2 -1/2   1   5      -3.99406009        -6004.344     0.332
   1   2p3/2  1/2  -2   3      -3.96173823         1180.510     0.334
   1   2p1/2  1/2   1   3      -3.99406846         6005.879    -0.334
   1   2p3/2  3/2  -2   3      -3.96172986         3543.832     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    -355.61973117     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972409      1761355.570     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035914      -154129.273    -0.999
   2   2s1/2  1/2  -1   3     -38.13011817       154130.557     0.999
                                                      1.283    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319465       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313033        -8618.785    -0.332
   2   2p1/2 -1/2   1   5     -31.68606762       -45064.933     0.332
   2   2p3/2  1/2  -2   3     -31.26306602         8612.202     0.333
   2   2p1/2  1/2   1   3     -31.68613071        45071.295    -0.332
   2   2p3/2  3/2  -2   3     -31.26300174        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823873       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753794        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633886        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610624        -1000.941    -0.320
   2   3p1/2 -1/2   1   5      -1.68397149        -5174.525     0.320
   2   3p3/2  1/2  -2   3      -1.63587585          977.000     0.346
   2   3p1/2  1/2   1   3      -1.68420226         5198.518    -0.346
   2   3p3/2  3/2  -2   3      -1.63564765         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.098
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933332     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932266      2023733.372     0.991
                                                      0.171    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525164      -180154.734    -0.998
   3   2s1/2  1/2  -1   3     -42.98406748       180161.227     0.998
                                                      6.493    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919461       -30275.562    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888293       -10107.258    -0.331
   3   2p1/2 -1/2   1   5     -36.10886807       -52998.839     0.330
   3   2p3/2  1/2  -2   3     -35.58857162        10076.897     0.334
   3   2p1/2  1/2   1   3     -36.10917294        53028.087    -0.333
   3   2p3/2  3/2  -2   3     -35.58826067        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319419       -25388.065    -1.000
   3   3s1/2  1/2  -1   3      -3.93011452        25386.053     1.000
                                                     -2.012     0.000

   3   3p3/2 -3/2  -2  14      -2.01562976        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459146        -1252.895    -0.289
   3   3p1/2 -1/2   1   5      -2.07507598        -6268.236     0.288
   3   3p3/2  1/2  -2   4      -2.01358773         1153.522     0.376
   3   3p1/2  1/2   1   4      -2.07608270         6368.070    -0.376
   3   3p3/2  3/2  -2   3      -2.01261532         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.627
                                      (S)             4.653
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000919

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359677     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357385      2312159.499     0.990
                                                      0.436    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031820      -209101.841    -0.998
   4   2s1/2  1/2  -1   3     -48.04775888       209116.041     0.998
                                                     14.200    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466168       -35185.282    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399082       -11760.144    -0.330
   4   2p1/2 -1/2   1   5     -40.73692311       -61852.906     0.329
   4   2p3/2  1/2  -2   3     -40.10332134        11697.801     0.335
   4   2p1/2  1/2   1   3     -40.73757787        61912.816    -0.334
   4   2p3/2  3/2  -2   3     -40.10265324        35187.679     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168425       -29942.340    -1.000
   4   3s1/2  1/2  -1   3      -4.48566539        29936.243     1.000
                                                     -6.097     0.000

   4   3p3/2 -3/2  -2  14      -2.38463343        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258019        -1530.536    -0.263
   4   3p1/2 -1/2   1   5      -2.45753310        -7458.929     0.263
   4   3p3/2  1/2  -2   4      -2.38063414         1346.115     0.398
   4   3p1/2  1/2   1   4      -2.45948793         7644.721    -0.398
   4   3p3/2  3/2  -2   3      -2.37878009         4283.570     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.501
                                      (S)             8.540
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000710

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300372      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300963       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998803       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999062        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093377        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093451        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329067        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093525         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328992         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093598         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857361     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856240      1761353.692     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139632      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136128       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401336       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400257        -8615.840    -0.333
   6   2p1/2 -1/2   1   5     -31.71698053       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399177         8614.734     0.333
   6   2p1/2  1/2   1   3     -31.71699121        45067.561    -0.332
   6   2p3/2  3/2  -2   2     -31.29398098        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214714        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833503         -993.758    -0.331
   6   3p1/2 -1/2   1   5      -1.70656671        -5199.743     0.331
   6   3p3/2  1/2  -2   3      -1.65829478          989.585     0.335
   6   3p1/2  1/2   1   3      -1.70660680         5203.884    -0.335
   6   3p3/2  3/2  -2   3      -1.65825460         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611435     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610727      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187987      -180159.252    -0.998
   7   2s1/2  1/2  -1   3     -43.01229829       180156.906     0.998
                                                     -2.346     0.000

   7   2p3/2 -3/2  -2   9     -35.61591136       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601988       -10086.701    -0.333
   7   2p1/2 -1/2   1   5     -36.13641663       -53018.321     0.332
   7   2p3/2  1/2  -2   3     -35.61612844        10097.287     0.332
   7   2p1/2  1/2   1   3     -36.13631042        53008.140    -0.331
   7   2p3/2  3/2  -2   3     -35.61623705        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408643       -25415.294    -1.000
   7   3s1/2  1/2  -1   3      -3.95515983        25416.112     1.000
                                                      0.818    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519262        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553656        -1185.235    -0.348
   7   3p1/2 -1/2   1   5      -2.09746052        -6350.446     0.348
   7   3p3/2  1/2  -2   3      -2.03588437         1219.596     0.318
   7   3p1/2  1/2   1   3      -2.09711144         6315.883    -0.318
   7   3p3/2  3/2  -2   3      -2.03623620         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.541
                                      (S)            -1.549
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031132     -2312162.963    -0.990
   8   1s1/2  1/2  -1   2    -430.22034261      2312161.912     0.990
                                                     -1.051     0.000

   8   2s1/2 -1/2  -1   7     -48.06146462      -209128.340    -0.998
   8   2s1/2  1/2  -1   3     -48.06791218       209092.444     0.998
                                                    -35.896     0.000

   8   2p3/2 -3/2  -2   9     -40.11686046       -35189.886    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853525       -11651.485    -0.340
   8   2p1/2 -1/2   1   5     -40.75381704       -61958.054     0.339
   8   2p3/2  1/2  -2   3     -40.12021870        11808.255     0.326
   8   2p1/2  1/2   1   3     -40.75217084        61807.439    -0.325
   8   2p3/2  3/2  -2   3     -40.12191096        35183.823     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49514545       -29945.676    -1.000
   8   3s1/2  1/2  -1   3      -4.51026073        29961.310     1.000
                                                     15.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38764550        -4286.317    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195654        -1258.607    -0.486
   8   3p1/2 -1/2   1   5      -2.47482267        -7741.054     0.486
   8   3p3/2  1/2  -2   4      -2.39677412         1726.775     0.149
   8   3p1/2  1/2   1   4      -2.46998257         7269.351    -0.148
   8   3p3/2  3/2  -2   3      -2.40233381         4289.854     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.220
                                      (S)           -21.313
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001387


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536471
                  INT       -0.0330536471     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001821238
                  INT       -0.0001821238     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049531
                  INT        0.0000049531     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190407065
                  INT       -0.0190407065     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009207571
                  INT       -0.0009207571     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000978459
                  INT       -0.0000978459     RAT   1.0000000000
 IT   3  charge   DNS        0.0056495475
                  INT        0.0056495475     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036517807
                  INT       -0.0036517807     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651506
                  INT        0.0000651506     RAT   1.0000000000
 IT   4  charge   DNS        0.0164967981
                  INT        0.0164967981     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035614670
                  INT       -0.0035614670     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140426
                  INT       -0.0000140426     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706987
                  INT       -0.0332706987     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002431240
                  INT       -0.0002431240     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004697
                  INT        0.0000004697     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523859602
                  INT       -0.0523859602     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009386875
                  INT       -0.0009386875     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138337
                  INT        0.0000138337     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486345008
                  INT       -0.0486345008     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001561689
                  INT       -0.0001561689     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000782223
                  INT       -0.0000782223     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346229549
                  INT       -0.0346229549     RAT   1.0000000000
 IT   8  spin     DNS        0.0054156473
                  INT        0.0054156473     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004232717
                  INT       -0.0004232717     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996444
 <SCF>:     TOTDOSEF    28.9710078516  TOTDOSEFX   28.9710078516

 <CHRDNS>:  TOTNOS       8.9999996444  DQ          -0.0000003556
 <CHRDNS>:  TOTDOS      28.9710078516  TOTDOSX     28.9710078516


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000036 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988695


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0347   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3667   2.9643    0.0633  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.52 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7255  -0.0115   0.03590 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6224   3.8951   -0.7344  -0.0121   0.03579 -0.00037    -2.61 v+c   -1.52
 E_band         2.22563161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.65
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1268   3.5932   -0.3150  -0.0479   0.01185  0.00068     0.35 cor    4.63
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9726   4.9877   -0.3133  -0.0497   0.01184  0.00067    -4.68 v+c   -0.05
 E_band         2.87466370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.24 s      8.54
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2379  -0.0854  -0.01547  0.00074     0.63 cor    8.50
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2441  -0.0881  -0.01544  0.00072    -6.62 v+c    1.88
 E_band         3.50522467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0195  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2448  -0.0025  -0.01143  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8085   3.9391    0.2600  -0.0045  -0.01179  0.00008    -0.59 v+c   -0.34
 E_band         2.15841306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3552   3.5850    0.4614   0.0161  -0.01575 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7168   5.0295    0.4786   0.0148  -0.01611 -0.00050     0.57 v+c   -0.97
 E_band         2.80027701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.11 s    -21.31
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3099   4.6082    0.7324   0.2134   0.06627 -0.00316    -2.11 cor  -21.22
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6525   6.1095    0.7475   0.2171   0.06596 -0.00318     9.96 v+c  -11.26
 E_band         3.45154547 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187875 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308156743792     
 <SCF>:   QEL    21.895138587423414     
 <SCF>:   QEL    22.987733241482424     
 <SCF>:   QEL    24.065618687209852     
 <SCF>:   QEL    13.014619404770102     
 <SCF>:   QEL    21.939057691723942     
 <SCF>:   QEL    23.029482649845274     
 <SCF>:   QEL    24.109522221196229     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  9.4084D-07     B =  5.9389D-07
     rms-error for type  2:  V =  4.8106D-07     B =  4.4574D-07
     rms-error for type  3:  V =  6.3713D-07     B =  3.8897D-06
     rms-error for type  4:  V =  4.2725D-07     B =  8.6849D-06
     rms-error for type  5:  V =  1.0792D-06     B =  1.4965D-06
     rms-error for type  6:  V =  6.7490D-07     B =  1.7435D-06
     rms-error for type  7:  V =  3.3874D-07     B =  1.2670D-06
     rms-error for type  8:  V =  4.7886D-07     B =  1.6424D-05
     iter.  94     average:  V =  1.0792D-06     B =  1.6424D-05

     execution time for last iteration        13.427 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.108E-05 0.164E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387220     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686099
          Ti     2  22   2  p  3/2     -31.263098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367888     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635993     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014123     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413007     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220327     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064688     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752985
          Cr     8  24   2  p  3/2     -40.119385     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502703     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471778
          Cr     8  24   3  p  3/2      -2.394989     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722930      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720998       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100244       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098113        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175494        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174656        -1182.047    -0.333
   1   2p1/2 -1/2   1   5      -3.99406003        -6004.344     0.332
   1   2p3/2  1/2  -2   3      -3.96173818         1180.509     0.334
   1   2p1/2  1/2   1   3      -3.99406841         6005.879    -0.334
   1   2p3/2  3/2  -2   3      -3.96172980         3543.832     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    -355.61973142     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972432      1761355.571     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13035932      -154129.273    -0.999
   2   2s1/2  1/2  -1   3     -38.13011821       154130.557     0.999
                                                      1.284    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319483       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313047        -8618.787    -0.332
   2   2p1/2 -1/2   1   5     -31.68606772       -45064.931     0.332
   2   2p3/2  1/2  -2   3     -31.26306613         8612.201     0.333
   2   2p1/2  1/2   1   3     -31.68613085        45071.297    -0.332
   2   2p3/2  3/2  -2   3     -31.26300180        25846.584     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36823898       -21220.544    -1.000
   2   3s1/2  1/2  -1   3      -3.36753778        21220.325     1.000
                                                     -0.219     0.000

   2   3p3/2 -3/2  -2  14      -1.63633911        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610635        -1000.948    -0.320
   2   3p1/2 -1/2   1   5      -1.68397147        -5174.518     0.320
   2   3p3/2  1/2  -2   3      -1.63587583          976.993     0.346
   2   3p1/2  1/2   1   3      -1.68420238         5198.525    -0.346
   2   3p3/2  3/2  -2   3      -1.63564749         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.090
                                      (S)             1.098
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000523

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933349     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932283      2023733.372     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525201      -180154.732    -0.998
   3   2s1/2  1/2  -1   3     -42.98406717       180161.229     0.998
                                                      6.497    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919492       -30275.562    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888306       -10107.267    -0.331
   3   2p1/2 -1/2   1   5     -36.10886803       -52998.830     0.330
   3   2p3/2  1/2  -2   3     -35.58857157        10076.888     0.334
   3   2p1/2  1/2   1   3     -36.10917308        53028.096    -0.333
   3   2p3/2  3/2  -2   3     -35.58826044        30276.661     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319504       -25388.066    -1.000
   3   3s1/2  1/2  -1   3      -3.93011361        25386.053     1.000
                                                     -2.013     0.000

   3   3p3/2 -3/2  -2  14      -2.01563060        -3599.217    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459168        -1252.928    -0.288
   3   3p1/2 -1/2   1   5      -2.07507570        -6268.203     0.288
   3   3p3/2  1/2  -2   4      -2.01358737         1153.497     0.376
   3   3p1/2  1/2   1   4      -2.07608300         6368.095    -0.376
   3   3p3/2  3/2  -2   3      -2.01261442         3598.745     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.630
                                      (S)             4.655
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000919

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359703     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357410      2312159.499     0.990
                                                      0.437    -0.000

   4   2s1/2 -1/2  -1   7     -48.05031910      -209101.837    -0.998
   4   2s1/2  1/2  -1   3     -48.04775803       209116.046     0.998
                                                     14.210    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466242       -35185.282    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399110       -11760.165    -0.330
   4   2p1/2 -1/2   1   5     -40.73692295       -61852.885     0.329
   4   2p3/2  1/2  -2   3     -40.10332116        11697.780     0.335
   4   2p1/2  1/2   1   3     -40.73757816        61912.836    -0.334
   4   2p3/2  3/2  -2   3     -40.10265261        35187.680     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49168626       -29942.342    -1.000
   4   3s1/2  1/2  -1   3      -4.48566329        29936.241     1.000
                                                     -6.101     0.000

   4   3p3/2 -3/2  -2  14      -2.38463538        -4284.943    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258067        -1530.613    -0.263
   4   3p1/2 -1/2   1   5      -2.45753253        -7458.851     0.263
   4   3p3/2  1/2  -2   4      -2.38063330         1346.066     0.399
   4   3p1/2  1/2   1   4      -2.45948868         7644.771    -0.398
   4   3p3/2  3/2  -2   3      -2.37877805         4283.569     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.507
                                      (S)             8.545
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000711

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300367      -345275.418    -0.997
   5   1s1/2  1/2  -1   2    -109.41300957       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998800       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999059        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093374        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093448        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329064        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093522         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328989         6010.781    -0.333
   5   2p3/2  3/2  -2   2      -3.98093596         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857370     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856249      1761353.693     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139633      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136127       154128.739     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401338       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400258        -8615.841    -0.333
   6   2p1/2 -1/2   1   5     -31.71698053       -45066.476     0.332
   6   2p3/2  1/2  -2   3     -31.29399178         8614.733     0.333
   6   2p1/2  1/2   1   3     -31.71699122        45067.561    -0.332
   6   2p3/2  3/2  -2   2     -31.29398098        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214707        21258.630     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837534        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833500         -993.759    -0.331
   6   3p1/2 -1/2   1   5      -1.70656667        -5199.742     0.331
   6   3p3/2  1/2  -2   3      -1.65829473          989.583     0.335
   6   3p1/2  1/2   1   3      -1.70660677         5203.885    -0.335
   6   3p3/2  3/2  -2   3      -1.65825453         2975.006     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000218

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611444     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610735      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187971      -180159.253    -0.998
   7   2s1/2  1/2  -1   3     -43.01229841       180156.905     0.998
                                                     -2.348     0.000

   7   2p3/2 -3/2  -2   9     -35.61591125       -30276.167    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601984       -10086.698    -0.333
   7   2p1/2 -1/2   1   5     -36.13641666       -53018.325     0.332
   7   2p3/2  1/2  -2   3     -35.61612847        10097.290     0.332
   7   2p1/2  1/2   1   3     -36.13631038        53008.136    -0.331
   7   2p3/2  3/2  -2   3     -35.61623715        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408603       -25415.293    -1.000
   7   3s1/2  1/2  -1   3      -3.95516014        25416.112     1.000
                                                      0.819    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519222        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553639        -1185.224    -0.348
   7   3p1/2 -1/2   1   5      -2.09746060        -6350.457     0.348
   7   3p3/2  1/2  -2   3      -2.03588443         1219.608     0.318
   7   3p1/2  1/2   1   3      -2.09711129         6315.871    -0.318
   7   3p3/2  3/2  -2   3      -2.03623649         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.542
                                      (S)            -1.550
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000200

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031126     -2312162.964    -0.990
   8   1s1/2  1/2  -1   2    -430.22034257      2312161.913     0.990
                                                     -1.051     0.000

   8   2s1/2 -1/2  -1   7     -48.06146220      -209128.352    -0.998
   8   2s1/2  1/2  -1   3     -48.06791398       209092.433     0.998
                                                    -35.919     0.000

   8   2p3/2 -3/2  -2   9     -40.11685852       -35189.888    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853440       -11651.435    -0.340
   8   2p1/2 -1/2   1   5     -40.75381731       -61958.102     0.339
   8   2p3/2  1/2  -2   3     -40.12021896        11808.307     0.326
   8   2p1/2  1/2   1   3     -40.75217003        61807.389    -0.325
   8   2p3/2  3/2  -2   3     -40.12191233        35183.821     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49514025       -29945.670    -1.000
   8   3s1/2  1/2  -1   3      -4.51026542        29961.314     1.000
                                                     15.644    -0.000

   8   3p3/2 -3/2  -2  14      -2.38764045        -4286.316    -1.000
   8   3p3/2 -1/2  -2   4      -2.39195396        -1258.531    -0.486
   8   3p1/2 -1/2   1   5      -2.47482478        -7741.131     0.486
   8   3p3/2  1/2  -2   4      -2.39677459         1727.013     0.148
   8   3p1/2  1/2   1   4      -2.46998161         7269.111    -0.148
   8   3p3/2  3/2  -2   3      -2.40233838         4289.855     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.234
                                      (S)           -21.326
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001387


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330536116
                  INT       -0.0330536116     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001822402
                  INT       -0.0001822402     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049562
                  INT        0.0000049562     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190409770
                  INT       -0.0190409770     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009213332
                  INT       -0.0009213332     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000979089
                  INT       -0.0000979089     RAT   1.0000000000
 IT   3  charge   DNS        0.0056494883
                  INT        0.0056494883     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036541159
                  INT       -0.0036541159     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000651922
                  INT        0.0000651922     RAT   1.0000000000
 IT   4  charge   DNS        0.0164967263
                  INT        0.0164967263     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035637792
                  INT       -0.0035637792     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140529
                  INT       -0.0000140529     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706951
                  INT       -0.0332706951     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002432792
                  INT       -0.0002432792     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004702
                  INT        0.0000004702     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523859267
                  INT       -0.0523859267     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009392815
                  INT       -0.0009392815     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138424
                  INT        0.0000138424     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486343664
                  INT       -0.0486343664     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001562497
                  INT       -0.0001562497     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000782732
                  INT       -0.0000782732     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346223582
                  INT       -0.0346223582     RAT   1.0000000000
 IT   8  spin     DNS        0.0054191850
                  INT        0.0054191850     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004235382
                  INT       -0.0004235382     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994448
 <SCF>:     TOTDOSEF    28.9710316817  TOTDOSEFX   28.9710316817

 <CHRDNS>:  TOTNOS       8.9999994448  DQ          -0.0000005552
 <CHRDNS>:  TOTDOS      28.9710316817  TOTDOSX     28.9710316817


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000056 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69988696


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4788   1.5336    0.0194  -0.0010   0.00048 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0348   0.0008  -0.00123 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0633  -0.0000  -0.00100 -0.00002    -1.63 v+c   -1.62
 E_band         1.28636264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.52 s      1.10
  p    2.5357   0.6582   -0.0171  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5691   2.6067   -0.7260  -0.0115   0.03592 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0071   0.0006  -0.00016  0.00002   -0.01
 sum  20.6224   3.8951   -0.7349  -0.0121   0.03581 -0.00037    -2.61 v+c   -1.52
 E_band         2.22563157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.00 s      4.66
  p    2.3456   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1268   3.5932   -0.3152  -0.0479   0.01186  0.00068     0.35 cor    4.63
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9726   4.9877   -0.3135  -0.0497   0.01185  0.00067    -4.68 v+c   -0.05
 E_band         2.87466379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.25 s      8.55
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0946   4.5978    0.2380  -0.0855  -0.01548  0.00074     0.63 cor    8.51
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8568   6.0656    0.2443  -0.0882  -0.01545  0.00072    -6.62 v+c    1.88
 E_band         3.50522463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.16 s      0.04
  p    1.4088   1.5386    0.0196  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00081  0.00000     1.19 v+c    1.23
 E_band         1.26221087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3493   2.5898    0.2449  -0.0025  -0.01144  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8086   3.9391    0.2602  -0.0045  -0.01180  0.00008    -0.59 v+c   -0.34
 E_band         2.15841319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.74 s     -1.55
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3552   3.5850    0.4616   0.0161  -0.01576 -0.00050    -0.20 cor   -1.54
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7169   5.0295    0.4789   0.0148  -0.01612 -0.00050     0.57 v+c   -0.97
 E_band         2.80027722 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.12 s    -21.33
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3098   4.6082    0.7329   0.2136   0.06632 -0.00316    -2.12 cor  -21.23
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6525   6.1095    0.7480   0.2173   0.06601 -0.00318     9.96 v+c  -11.27
 E_band         3.45154492 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9710   9.0000             0.0169           -0.00054
 E_band         4.88187880 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308198385309     
 <SCF>:   QEL    21.895138552869394     
 <SCF>:   QEL    22.987733235715236     
 <SCF>:   QEL    24.065618643757592     
 <SCF>:   QEL    13.014619453950889     
 <SCF>:   QEL    21.939057726806926     
 <SCF>:   QEL    23.029482705822126     
 <SCF>:   QEL    24.109522058819287     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328552

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.1048D-06     B =  6.0977D-07
     rms-error for type  2:  V =  6.2654D-07     B =  4.9490D-07
     rms-error for type  3:  V =  6.7540D-07     B =  4.1526D-06
     rms-error for type  4:  V =  4.9170D-07     B =  8.6823D-06
     rms-error for type  5:  V =  1.3270D-06     B =  1.5290D-06
     rms-error for type  6:  V =  6.2120D-07     B =  1.7417D-06
     rms-error for type  7:  V =  3.5863D-07     B =  1.2667D-06
     rms-error for type  8:  V =  3.9499D-07     B =  1.6269D-05
     iter.  95     average:  V =  1.3270D-06     B =  1.6269D-05

     execution time for last iteration        13.365 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.133E-05 0.163E-04 EF  0.69989  0.00000 D  28.971 M   0.0169  -0.0005
     ETOT      -3090.30328552    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029329     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049039     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103658     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381707     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706587
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064687     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752983
          Cr     8  24   2  p  3/2     -40.119384     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502702     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471777
          Cr     8  24   3  p  3/2      -2.394988     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722909      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720972       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100226       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098089        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175477        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174637        -1182.049    -0.333
   1   2p1/2 -1/2   1   5      -3.99405982        -6004.342     0.332
   1   2p3/2  1/2  -2   3      -3.96173797         1180.507     0.334
   1   2p1/2  1/2   1   3      -3.99406822         6005.881    -0.334
   1   2p3/2  3/2  -2   3      -3.96172957         3543.832     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    -355.61973234     -1761355.538    -0.992
   2   1s1/2  1/2  -1   2    -355.61972522      1761355.571     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036009      -154129.272    -0.999
   2   2s1/2  1/2  -1   3     -38.13011836       154130.560     0.999
                                                      1.287    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319559       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313106        -8618.796    -0.332
   2   2p1/2 -1/2   1   5     -31.68606815       -45064.923     0.332
   2   2p3/2  1/2  -2   3     -31.26306655         8612.192     0.333
   2   2p1/2  1/2   1   3     -31.68613145        45071.306    -0.332
   2   2p3/2  3/2  -2   3     -31.26300206        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824009       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753708        21220.325     1.000
                                                     -0.220     0.000

   2   3p3/2 -3/2  -2  14      -1.63634020        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610683        -1000.980    -0.320
   2   3p1/2 -1/2   1   5      -1.68397139        -5174.485     0.320
   2   3p3/2  1/2  -2   3      -1.63587572          976.964     0.346
   2   3p1/2  1/2   1   3      -1.68420289         5198.555    -0.346
   2   3p3/2  3/2  -2   3      -1.63564680         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.093
                                      (S)             1.101
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000524

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933398     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932329      2023733.373     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525352      -180154.725    -0.998
   3   2s1/2  1/2  -1   3     -42.98406573       180161.238     0.998
                                                      6.513    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919617       -30275.561    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888354       -10107.305    -0.331
   3   2p1/2 -1/2   1   5     -36.10886774       -52998.794     0.330
   3   2p3/2  1/2  -2   3     -35.58857127        10076.850     0.334
   3   2p1/2  1/2   1   3     -36.10917355        53028.132    -0.333
   3   2p3/2  3/2  -2   3     -35.58825937        30276.663     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319874       -25388.068    -1.000
   3   3s1/2  1/2  -1   3      -3.93010965        25386.050     1.000
                                                     -2.018     0.000

   3   3p3/2 -3/2  -2  14      -2.01563423        -3599.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459265        -1253.069    -0.288
   3   3p1/2 -1/2   1   5      -2.07507450        -6268.061     0.288
   3   3p3/2  1/2  -2   4      -2.01358584         1153.391     0.376
   3   3p1/2  1/2   1   4      -2.07608429         6368.202    -0.376
   3   3p3/2  3/2  -2   3      -2.01261056         3598.744     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.641
                                      (S)             4.667
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000922

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359776     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357477      2312159.501     0.990
                                                      0.438    -0.000

   4   2s1/2 -1/2  -1   7     -48.05032283      -209101.817    -0.998
   4   2s1/2  1/2  -1   3     -48.04775429       209116.068     0.998
                                                     14.251    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466542       -35185.278    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399214       -11760.257    -0.330
   4   2p1/2 -1/2   1   5     -40.73692208       -61852.798     0.329
   4   2p3/2  1/2  -2   3     -40.10332025        11697.690     0.335
   4   2p1/2  1/2   1   3     -40.73757919        61912.923    -0.334
   4   2p3/2  3/2  -2   3     -40.10264975        35187.684     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49169484       -29942.350    -1.000
   4   3s1/2  1/2  -1   3      -4.48565432        29936.231     1.000
                                                     -6.119     0.000

   4   3p3/2 -3/2  -2  14      -2.38464374        -4284.945    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258274        -1530.943    -0.263
   4   3p1/2 -1/2   1   5      -2.45753010        -7458.519     0.262
   4   3p3/2  1/2  -2   4      -2.38062973         1345.855     0.399
   4   3p1/2  1/2   1   4      -2.45949192         7644.983    -0.398
   4   3p3/2  3/2  -2   3      -2.37876934         4283.567     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.531
                                      (S)             8.570
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000713

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300345      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300938       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998788       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999048        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093362        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093436        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329052        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093510         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328977         6010.780    -0.333
   5   2p3/2  3/2  -2   2      -3.98093584         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857400     -1761353.643    -0.992
   6   1s1/2  1/2  -1   2    -355.64856276      1761353.693     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139636      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136121       154128.740     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401343       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400261        -8615.842    -0.333
   6   2p1/2 -1/2   1   5     -31.71698054       -45066.475     0.332
   6   2p3/2  1/2  -2   3     -31.29399178         8614.732     0.333
   6   2p1/2  1/2   1   3     -31.71699126        45067.563    -0.332
   6   2p3/2  3/2  -2   2     -31.29398096        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226093       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214679        21258.631     1.000
                                                      0.070    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837536        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833492         -993.765    -0.331
   6   3p1/2 -1/2   1   5      -1.70656648        -5199.736     0.331
   6   3p3/2  1/2  -2   3      -1.65829455          989.578     0.335
   6   3p1/2  1/2   1   3      -1.70660669         5203.890    -0.335
   6   3p3/2  3/2  -2   3      -1.65825425         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611465     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610755      2023733.607     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187900      -180159.257    -0.998
   7   2s1/2  1/2  -1   3     -43.01229888       180156.903     0.998
                                                     -2.354     0.000

   7   2p3/2 -3/2  -2   9     -35.61591070       -30276.168    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601960       -10086.683    -0.333
   7   2p1/2 -1/2   1   5     -36.13641673       -53018.339     0.332
   7   2p3/2  1/2  -2   3     -35.61612854        10097.306     0.332
   7   2p1/2  1/2   1   3     -36.13631015        53008.122    -0.331
   7   2p3/2  3/2  -2   3     -35.61623752        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408429       -25415.292    -1.000
   7   3s1/2  1/2  -1   3      -3.95516144        25416.113     1.000
                                                      0.821    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519053        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553566        -1185.178    -0.348
   7   3p1/2 -1/2   1   5      -2.09746090        -6350.503     0.348
   7   3p3/2  1/2  -2   3      -2.03588469         1219.659     0.318
   7   3p1/2  1/2   1   3      -2.09711060         6315.820    -0.318
   7   3p3/2  3/2  -2   3      -2.03623776         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.546
                                      (S)            -1.555
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000201

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031065     -2312162.967    -0.990
   8   1s1/2  1/2  -1   2    -430.22034205      2312161.912     0.990
                                                     -1.054     0.000

   8   2s1/2 -1/2  -1   7     -48.06145174      -209128.403    -0.998
   8   2s1/2  1/2  -1   3     -48.06792157       209092.384     0.998
                                                    -36.020     0.000

   8   2p3/2 -3/2  -2   9     -40.11685010       -35189.897    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853065       -11651.221    -0.340
   8   2p1/2 -1/2   1   5     -40.75381832       -61958.309     0.339
   8   2p3/2  1/2  -2   3     -40.12021992        11808.532     0.326
   8   2p1/2  1/2   1   3     -40.75216644        61807.173    -0.325
   8   2p3/2  3/2  -2   3     -40.12191806        35183.813     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49511797       -29945.646    -1.000
   8   3s1/2  1/2  -1   3      -4.51028548        29961.333     1.000
                                                     15.687    -0.000

   8   3p3/2 -3/2  -2  14      -2.38761885        -4286.311    -1.000
   8   3p3/2 -1/2  -2   4      -2.39194291        -1258.206    -0.487
   8   3p1/2 -1/2   1   5      -2.47483380        -7741.460     0.487
   8   3p3/2  1/2  -2   4      -2.39677661         1728.035     0.148
   8   3p1/2  1/2   1   4      -2.46997750         7268.084    -0.148
   8   3p3/2  3/2  -2   3      -2.40235793         4289.859     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.293
                                      (S)           -21.386
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001391


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330534518
                  INT       -0.0330534518     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001827387
                  INT       -0.0001827387     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049695
                  INT        0.0000049695     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190421810
                  INT       -0.0190421810     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009237971
                  INT       -0.0009237971     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000981787
                  INT       -0.0000981787     RAT   1.0000000000
 IT   3  charge   DNS        0.0056492307
                  INT        0.0056492307     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036641228
                  INT       -0.0036641228     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000653706
                  INT        0.0000653706     RAT   1.0000000000
 IT   4  charge   DNS        0.0164964441
                  INT        0.0164964441     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035736823
                  INT       -0.0035736823     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000140965
                  INT       -0.0000140965     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706757
                  INT       -0.0332706757     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002439436
                  INT       -0.0002439436     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004719
                  INT        0.0000004719     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523857705
                  INT       -0.0523857705     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009418268
                  INT       -0.0009418268     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138800
                  INT        0.0000138800     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486337679
                  INT       -0.0486337679     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001565961
                  INT       -0.0001565961     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000784905
                  INT       -0.0000784905     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346197716
                  INT       -0.0346197716     RAT   1.0000000000
 IT   8  spin     DNS        0.0054343338
                  INT        0.0054343338     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004246786
                  INT       -0.0004246786     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999977910
 <SCF>:     TOTDOSEF    28.9711438944  TOTDOSEFX   28.9711438944

 <CHRDNS>:  TOTNOS       8.9999977910  DQ          -0.0000022090
 <CHRDNS>:  TOTDOS      28.9711438944  TOTDOSX     28.9711438944


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000221 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.69988704


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4789   1.5336    0.0195  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0349   0.0008  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0635  -0.0000  -0.00101 -0.00002    -1.63 v+c   -1.63
 E_band         1.28636313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.52 s      1.10
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5693   2.6067   -0.7280  -0.0115   0.03602 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6226   3.8951   -0.7369  -0.0122   0.03591 -0.00037    -2.62 v+c   -1.52
 E_band         2.22563126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.02 s      4.67
  p    2.3457   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1270   3.5932   -0.3161  -0.0480   0.01190  0.00069     0.35 cor    4.64
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9728   4.9877   -0.3144  -0.0498   0.01188  0.00067    -4.69 v+c   -0.05
 E_band         2.87466418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.27 s      8.57
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0947   4.5978    0.2387  -0.0857  -0.01552  0.00074     0.64 cor    8.53
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2450  -0.0885  -0.01549  0.00072    -6.64 v+c    1.89
 E_band         3.50522447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0196  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00106 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00082  0.00000     1.19 v+c    1.23
 E_band         1.26221121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3494   2.5898    0.2456  -0.0025  -0.01147  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8087   3.9391    0.2609  -0.0045  -0.01183  0.00008    -0.60 v+c   -0.34
 E_band         2.15841371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.55
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3553   3.5850    0.4629   0.0162  -0.01581 -0.00050    -0.20 cor   -1.55
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7170   5.0295    0.4802   0.0149  -0.01617 -0.00050     0.57 v+c   -0.98
 E_band         2.80027808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.15 s    -21.39
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3095   4.6082    0.7349   0.2142   0.06650 -0.00317    -2.12 cor  -21.29
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6522   6.1095    0.7500   0.2179   0.06619 -0.00319     9.99 v+c  -11.30
 E_band         3.45154248 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9711   9.0000             0.0170           -0.00054
 E_band         4.88187897 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308398259529     
 <SCF>:   QEL    21.895138224026248     
 <SCF>:   QEL    22.987733196698901     
 <SCF>:   QEL    24.065618577359839     
 <SCF>:   QEL    13.014619661889185     
 <SCF>:   QEL    21.939057884206111     
 <SCF>:   QEL    23.029482912087044     
 <SCF>:   QEL    24.109521278569222     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328553

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.7172D-06     B =  6.7627D-07
     rms-error for type  2:  V =  1.3929D-06     B =  7.1613D-07
     rms-error for type  3:  V =  1.1817D-06     B =  5.2273D-06
     rms-error for type  4:  V =  9.2856D-07     B =  8.6534D-06
     rms-error for type  5:  V =  2.7978D-06     B =  1.6661D-06
     rms-error for type  6:  V =  7.1749D-07     B =  1.7489D-06
     rms-error for type  7:  V =  4.8275D-07     B =  1.2684D-06
     rms-error for type  8:  V =  5.9198D-07     B =  1.5648D-05
     iter.  96     average:  V =  2.7978D-06     B =  1.5648D-05

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.280E-05 0.156E-04 EF  0.69989  0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328553    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029329     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488675     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064686     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752983
          Cr     8  24   2  p  3/2     -40.119384     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502701     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471777
          Cr     8  24   3  p  3/2      -2.394988     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722907      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720969       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100224       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098087        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175476        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174635        -1182.049    -0.333
   1   2p1/2 -1/2   1   5      -3.99405980        -6004.341     0.332
   1   2p3/2  1/2  -2   3      -3.96173794         1180.507     0.334
   1   2p1/2  1/2   1   3      -3.99406820         6005.881    -0.334
   1   2p3/2  3/2  -2   3      -3.96172954         3543.832     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    -355.61973242     -1761355.538    -0.992
   2   1s1/2  1/2  -1   2    -355.61972531      1761355.571     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036020      -154129.272    -0.999
   2   2s1/2  1/2  -1   3     -38.13011837       154130.560     0.999
                                                      1.288    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319570       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313115        -8618.797    -0.332
   2   2p1/2 -1/2   1   5     -31.68606821       -45064.922     0.332
   2   2p3/2  1/2  -2   3     -31.26306661         8612.191     0.333
   2   2p1/2  1/2   1   3     -31.68613153        45071.307    -0.332
   2   2p3/2  3/2  -2   3     -31.26300209        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824028       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753697        21220.325     1.000
                                                     -0.220     0.000

   2   3p3/2 -3/2  -2  14      -1.63634039        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610692        -1000.986    -0.320
   2   3p1/2 -1/2   1   5      -1.68397138        -5174.480     0.320
   2   3p3/2  1/2  -2   3      -1.63587571          976.959     0.346
   2   3p1/2  1/2   1   3      -1.68420298         5198.560    -0.346
   2   3p3/2  3/2  -2   3      -1.63564669         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.093
                                      (S)             1.102
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000525

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933395     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932326      2023733.373     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525372      -180154.724    -0.998
   3   2s1/2  1/2  -1   3     -42.98406547       180161.239     0.998
                                                      6.515    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919632       -30275.561    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888357       -10107.311    -0.331
   3   2p1/2 -1/2   1   5     -36.10886765       -52998.788     0.330
   3   2p3/2  1/2  -2   3     -35.58857118        10076.844     0.334
   3   2p1/2  1/2   1   3     -36.10917358        53028.138    -0.333
   3   2p3/2  3/2  -2   3     -35.58825915        30276.663     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93319933       -25388.068    -1.000
   3   3s1/2  1/2  -1   3      -3.93010903        25386.050     1.000
                                                     -2.019     0.000

   3   3p3/2 -3/2  -2  14      -2.01563481        -3599.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459280        -1253.092    -0.288
   3   3p1/2 -1/2   1   5      -2.07507431        -6268.038     0.288
   3   3p3/2  1/2  -2   4      -2.01358560         1153.374     0.376
   3   3p1/2  1/2   1   4      -2.07608450         6368.219    -0.376
   3   3p3/2  3/2  -2   3      -2.01260995         3598.744     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.643
                                      (S)             4.669
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000922

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359772     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357471      2312159.501     0.990
                                                      0.438    -0.000

   4   2s1/2 -1/2  -1   7     -48.05032332      -209101.814    -0.998
   4   2s1/2  1/2  -1   3     -48.04775368       209116.071     0.998
                                                     14.257    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466579       -35185.278    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399222       -11760.271    -0.330
   4   2p1/2 -1/2   1   5     -40.73692188       -61852.785     0.329
   4   2p3/2  1/2  -2   3     -40.10332004        11697.676     0.335
   4   2p1/2  1/2   1   3     -40.73757928        61912.936    -0.334
   4   2p3/2  3/2  -2   3     -40.10264926        35187.685     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49169609       -29942.352    -1.000
   4   3s1/2  1/2  -1   3      -4.48565301        29936.230     1.000
                                                     -6.122     0.000

   4   3p3/2 -3/2  -2  14      -2.38464496        -4284.946    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258304        -1530.991    -0.262
   4   3p1/2 -1/2   1   5      -2.45752974        -7458.471     0.262
   4   3p3/2  1/2  -2   4      -2.38062920         1345.824     0.399
   4   3p1/2  1/2   1   4      -2.45949240         7645.014    -0.399
   4   3p3/2  3/2  -2   3      -2.37876807         4283.567     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.535
                                      (S)             8.574
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000713

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300342      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300935       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998786       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999046        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093360        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093434        -1182.350    -0.333
   5   2p1/2 -1/2   1   6      -4.01329051        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093508         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328975         6010.780    -0.333
   5   2p3/2  3/2  -2   2      -3.98093583         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857400     -1761353.643    -0.992
   6   1s1/2  1/2  -1   2    -355.64856276      1761353.693     0.992
                                                      0.050    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139635      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136119       154128.740     0.999
                                                      0.137    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401343       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400260        -8615.842    -0.333
   6   2p1/2 -1/2   1   5     -31.71698052       -45066.474     0.332
   6   2p3/2  1/2  -2   3     -31.29399177         8614.732     0.333
   6   2p1/2  1/2   1   3     -31.71699124        45067.563    -0.332
   6   2p3/2  3/2  -2   2     -31.29398094        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226093       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214676        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837536        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833491         -993.765    -0.331
   6   3p1/2 -1/2   1   5      -1.70656646        -5199.736     0.331
   6   3p3/2  1/2  -2   3      -1.65829452          989.578     0.335
   6   3p1/2  1/2   1   3      -1.70660668         5203.891    -0.335
   6   3p3/2  3/2  -2   3      -1.65825421         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.256
                                      (S)             0.258
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611461     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610751      2023733.607     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187887      -180159.257    -0.998
   7   2s1/2  1/2  -1   3     -43.01229892       180156.902     0.998
                                                     -2.355     0.000

   7   2p3/2 -3/2  -2   9     -35.61591060       -30276.168    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601954       -10086.681    -0.333
   7   2p1/2 -1/2   1   5     -36.13641671       -53018.341     0.332
   7   2p3/2  1/2  -2   3     -35.61612852        10097.308     0.332
   7   2p1/2  1/2   1   3     -36.13631009        53008.120    -0.331
   7   2p3/2  3/2  -2   3     -35.61623755        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408404       -25415.292    -1.000
   7   3s1/2  1/2  -1   3      -3.95516164        25416.113     1.000
                                                      0.821    -0.000

   7   3p3/2 -3/2  -2  14      -2.03519028        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553556        -1185.171    -0.348
   7   3p1/2 -1/2   1   5      -2.09746095        -6350.510     0.348
   7   3p3/2  1/2  -2   3      -2.03588473         1219.667     0.318
   7   3p1/2  1/2   1   3      -2.09711050         6315.812    -0.318
   7   3p3/2  3/2  -2   3      -2.03623795         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.547
                                      (S)            -1.555
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000201

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031043     -2312162.967    -0.990
   8   1s1/2  1/2  -1   2    -430.22034184      2312161.912     0.990
                                                     -1.055     0.000

   8   2s1/2 -1/2  -1   7     -48.06145015      -209128.411    -0.998
   8   2s1/2  1/2  -1   3     -48.06792264       209092.377     0.998
                                                    -36.034     0.000

   8   2p3/2 -3/2  -2   9     -40.11684881       -35189.898    -0.998
   8   2p3/2 -1/2  -2   4     -40.11853004       -11651.189    -0.340
   8   2p1/2 -1/2   1   5     -40.75381841       -61958.339     0.339
   8   2p3/2  1/2  -2   3     -40.12022001        11808.565     0.326
   8   2p1/2  1/2   1   3     -40.75216585        61807.141    -0.325
   8   2p3/2  3/2  -2   3     -40.12191884        35183.812     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49511468       -29945.642    -1.000
   8   3s1/2  1/2  -1   3      -4.51028844        29961.336     1.000
                                                     15.694    -0.000

   8   3p3/2 -3/2  -2  14      -2.38761566        -4286.310    -1.000
   8   3p3/2 -1/2  -2   4      -2.39194128        -1258.158    -0.487
   8   3p1/2 -1/2   1   5      -2.47483513        -7741.508     0.487
   8   3p3/2  1/2  -2   4      -2.39677691         1728.185     0.148
   8   3p1/2  1/2   1   4      -2.46997690         7267.932    -0.148
   8   3p3/2  3/2  -2   3      -2.40236082         4289.860     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.302
                                      (S)           -21.395
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001392


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330534488
                  INT       -0.0330534488     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001828121
                  INT       -0.0001828121     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049714
                  INT        0.0000049714     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190422520
                  INT       -0.0190422520     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009241849
                  INT       -0.0009241849     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000982172
                  INT       -0.0000982172     RAT   1.0000000000
 IT   3  charge   DNS        0.0056492068
                  INT        0.0056492068     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036656213
                  INT       -0.0036656213     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000653979
                  INT        0.0000653979     RAT   1.0000000000
 IT   4  charge   DNS        0.0164963385
                  INT        0.0164963385     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035751483
                  INT       -0.0035751483     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000141024
                  INT       -0.0000141024     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706830
                  INT       -0.0332706830     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002440430
                  INT       -0.0002440430     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004721
                  INT        0.0000004721     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523857833
                  INT       -0.0523857833     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009422054
                  INT       -0.0009422054     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138854
                  INT        0.0000138854     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486337429
                  INT       -0.0486337429     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001566450
                  INT       -0.0001566450     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000785231
                  INT       -0.0000785231     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346194686
                  INT       -0.0346194686     RAT   1.0000000000
 IT   8  spin     DNS        0.0054365807
                  INT        0.0054365807     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004248481
                  INT       -0.0004248481     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996781
 <SCF>:     TOTDOSEF    28.9711340946  TOTDOSEFX   28.9711340946

 <CHRDNS>:  TOTNOS       8.9999996781  DQ          -0.0000003219
 <CHRDNS>:  TOTDOS      28.9711340946  TOTDOSX     28.9711340946


 *******************************************************************************

 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    0.69988705


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4789   1.5336    0.0195  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0349   0.0008  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0635  -0.0000  -0.00101 -0.00002    -1.63 v+c   -1.63
 E_band         1.28636320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.52 s      1.10
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5693   2.6067   -0.7283  -0.0116   0.03604 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6226   3.8951   -0.7372  -0.0122   0.03592 -0.00037    -2.62 v+c   -1.52
 E_band         2.22563130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.02 s      4.67
  p    2.3457   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1270   3.5932   -0.3163  -0.0480   0.01190  0.00069     0.35 cor    4.64
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9728   4.9877   -0.3145  -0.0499   0.01189  0.00067    -4.69 v+c   -0.05
 E_band         2.87466425 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.27 s      8.57
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0947   4.5978    0.2389  -0.0858  -0.01553  0.00074     0.64 cor    8.53
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8569   6.0656    0.2451  -0.0885  -0.01550  0.00072    -6.65 v+c    1.89
 E_band         3.50522443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0196  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0122  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00082  0.00000     1.19 v+c    1.23
 E_band         1.26221126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3494   2.5898    0.2457  -0.0025  -0.01148  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8087   3.9391    0.2610  -0.0045  -0.01183  0.00008    -0.60 v+c   -0.34
 E_band         2.15841377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.56
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3553   3.5850    0.4631   0.0162  -0.01581 -0.00050    -0.20 cor   -1.55
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7170   5.0295    0.4804   0.0149  -0.01617 -0.00050     0.57 v+c   -0.98
 E_band         2.80027820 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.16 s    -21.40
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3094   4.6082    0.7352   0.2142   0.06653 -0.00317    -2.12 cor  -21.30
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6521   6.1095    0.7503   0.2180   0.06622 -0.00319     9.99 v+c  -11.31
 E_band         3.45154209 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9711   9.0000             0.0170           -0.00054
 E_band         4.88187899 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308439122989     
 <SCF>:   QEL    21.895138298767677     
 <SCF>:   QEL    22.987733229763410     
 <SCF>:   QEL    24.065618550453170     
 <SCF>:   QEL    13.014619681901038     
 <SCF>:   QEL    21.939057892319056     
 <SCF>:   QEL    23.029482942978497     
 <SCF>:   QEL    24.109521117791726     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328553

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.7888D-06     B =  6.9501D-07
     rms-error for type  2:  V =  7.0396D-07     B =  6.8519D-07
     rms-error for type  3:  V =  1.0243D-06     B =  5.2903D-06
     rms-error for type  4:  V =  7.6121D-07     B =  8.7031D-06
     rms-error for type  5:  V =  3.0748D-06     B =  1.7005D-06
     rms-error for type  6:  V =  7.1991D-07     B =  1.7693D-06
     rms-error for type  7:  V =  5.4851D-07     B =  1.2684D-06
     rms-error for type  8:  V =  9.3861D-07     B =  1.5537D-05
     iter.  97     average:  V =  3.0748D-06     B =  1.5537D-05

     execution time for last iteration        13.403 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.307E-05 0.155E-04 EF  0.69989  0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328553    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750992     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029329     2     2    core     -
          V      3  23   2  s  1/2     -42.984660     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220326     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064686     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752983
          Cr     8  24   2  p  3/2     -40.119383     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502701     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471776
          Cr     8  24   3  p  3/2      -2.394988     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722904      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720965       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100222       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098083        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175473        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174632        -1182.049    -0.332
   1   2p1/2 -1/2   1   5      -3.99405977        -6004.341     0.332
   1   2p3/2  1/2  -2   3      -3.96173791         1180.507     0.334
   1   2p1/2  1/2   1   3      -3.99406818         6005.882    -0.334
   1   2p3/2  3/2  -2   3      -3.96172951         3543.832     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    -355.61973246     -1761355.538    -0.992
   2   1s1/2  1/2  -1   2    -355.61972534      1761355.571     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036030      -154129.272    -0.999
   2   2s1/2  1/2  -1   3     -38.13011833       154130.561     0.999
                                                      1.289    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319578       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313119        -8618.799    -0.332
   2   2p1/2 -1/2   1   5     -31.68606822       -45064.920     0.332
   2   2p3/2  1/2  -2   3     -31.26306662         8612.189     0.333
   2   2p1/2  1/2   1   3     -31.68613158        45071.309    -0.332
   2   2p3/2  3/2  -2   3     -31.26300207        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824050       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753681        21220.325     1.000
                                                     -0.220     0.000

   2   3p3/2 -3/2  -2  14      -1.63634061        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610701        -1000.992    -0.320
   2   3p1/2 -1/2   1   5      -1.68397135        -5174.473     0.320
   2   3p3/2  1/2  -2   3      -1.63587568          976.952     0.346
   2   3p1/2  1/2   1   3      -1.68420308         5198.566    -0.346
   2   3p3/2  3/2  -2   3      -1.63564654         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.094
                                      (S)             1.102
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000525

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933391     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932321      2023733.373     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525399      -180154.722    -0.998
   3   2s1/2  1/2  -1   3     -42.98406511       180161.241     0.998
                                                      6.519    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919652       -30275.561    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888360       -10107.319    -0.331
   3   2p1/2 -1/2   1   5     -36.10886752       -52998.780     0.330
   3   2p3/2  1/2  -2   3     -35.58857105        10076.836     0.334
   3   2p1/2  1/2   1   3     -36.10917361        53028.145    -0.333
   3   2p3/2  3/2  -2   3     -35.58825886        30276.663     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320012       -25388.069    -1.000
   3   3s1/2  1/2  -1   3      -3.93010818        25386.049     1.000
                                                     -2.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01563558        -3599.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459300        -1253.122    -0.288
   3   3p1/2 -1/2   1   5      -2.07507405        -6268.008     0.288
   3   3p3/2  1/2  -2   4      -2.01358527         1153.351     0.376
   3   3p1/2  1/2   1   4      -2.07608477         6368.241    -0.376
   3   3p3/2  3/2  -2   3      -2.01260912         3598.744     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.646
                                      (S)             4.671
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000922

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359766     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357464      2312159.501     0.990
                                                      0.438    -0.000

   4   2s1/2 -1/2  -1   7     -48.05032401      -209101.810    -0.998
   4   2s1/2  1/2  -1   3     -48.04775284       209116.076     0.998
                                                     14.266    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466632       -35185.277    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399235       -11760.290    -0.330
   4   2p1/2 -1/2   1   5     -40.73692161       -61852.766     0.329
   4   2p3/2  1/2  -2   3     -40.10331977        11697.658     0.335
   4   2p1/2  1/2   1   3     -40.73757940        61912.954    -0.334
   4   2p3/2  3/2  -2   3     -40.10264858        35187.685     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49169786       -29942.353    -1.000
   4   3s1/2  1/2  -1   3      -4.48565116        29936.228     1.000
                                                     -6.125     0.000

   4   3p3/2 -3/2  -2  14      -2.38464668        -4284.946    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258346        -1531.059    -0.262
   4   3p1/2 -1/2   1   5      -2.45752924        -7458.402     0.262
   4   3p3/2  1/2  -2   4      -2.38062846         1345.781     0.399
   4   3p1/2  1/2   1   4      -2.45949306         7645.058    -0.399
   4   3p3/2  3/2  -2   3      -2.37876627         4283.566     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.540
                                      (S)             8.579
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000714

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300337      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300931       345275.435     0.997
                                                      0.017    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998782       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999043        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093357        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093431        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329047        -6010.921     0.333
   5   2p3/2  1/2  -2   3      -3.98093505         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328971         6010.780    -0.333
   5   2p3/2  3/2  -2   2      -3.98093579         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857398     -1761353.643    -0.992
   6   1s1/2  1/2  -1   2    -355.64856272      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139633      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136115       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401340       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400257        -8615.842    -0.333
   6   2p1/2 -1/2   1   5     -31.71698049       -45066.474     0.332
   6   2p3/2  1/2  -2   3     -31.29399173         8614.732     0.333
   6   2p1/2  1/2   1   3     -31.71699121        45067.563    -0.332
   6   2p3/2  3/2  -2   2     -31.29398090        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226092       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214669        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837536        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833488         -993.766    -0.331
   6   3p1/2 -1/2   1   5      -1.70656642        -5199.735     0.331
   6   3p3/2  1/2  -2   3      -1.65829448          989.577     0.335
   6   3p1/2  1/2   1   3      -1.70660666         5203.892    -0.335
   6   3p3/2  3/2  -2   3      -1.65825414         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.257
                                      (S)             0.259
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611457     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610746      2023733.607     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187870      -180159.258    -0.998
   7   2s1/2  1/2  -1   3     -43.01229900       180156.901     0.998
                                                     -2.357     0.000

   7   2p3/2 -3/2  -2   9     -35.61591045       -30276.168    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601945       -10086.677    -0.333
   7   2p1/2 -1/2   1   5     -36.13641669       -53018.344     0.332
   7   2p3/2  1/2  -2   3     -35.61612850        10097.311     0.332
   7   2p1/2  1/2   1   3     -36.13631001        53008.117    -0.331
   7   2p3/2  3/2  -2   3     -35.61623760        30275.768     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408367       -25415.292    -1.000
   7   3s1/2  1/2  -1   3      -3.95516191        25416.114     1.000
                                                      0.822    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518993        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553540        -1185.161    -0.348
   7   3p1/2 -1/2   1   5      -2.09746101        -6350.520     0.348
   7   3p3/2  1/2  -2   3      -2.03588479         1219.678     0.318
   7   3p1/2  1/2   1   3      -2.09711036         6315.801    -0.318
   7   3p3/2  3/2  -2   3      -2.03623821         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.548
                                      (S)            -1.556
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000201

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22031010     -2312162.967    -0.990
   8   1s1/2  1/2  -1   2    -430.22034153      2312161.912     0.990
                                                     -1.055     0.000

   8   2s1/2 -1/2  -1   7     -48.06144791      -209128.421    -0.998
   8   2s1/2  1/2  -1   3     -48.06792415       209092.366     0.998
                                                    -36.055     0.000

   8   2p3/2 -3/2  -2   9     -40.11684698       -35189.900    -0.998
   8   2p3/2 -1/2  -2   4     -40.11852918       -11651.145    -0.340
   8   2p1/2 -1/2   1   5     -40.75381854       -61958.382     0.339
   8   2p3/2  1/2  -2   3     -40.12022012        11808.612     0.326
   8   2p1/2  1/2   1   3     -40.75216502        61807.096    -0.325
   8   2p3/2  3/2  -2   3     -40.12191995        35183.810     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49511005       -29945.637    -1.000
   8   3s1/2  1/2  -1   3      -4.51029259        29961.340     1.000
                                                     15.703    -0.000

   8   3p3/2 -3/2  -2  14      -2.38761118        -4286.309    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193898        -1258.091    -0.487
   8   3p1/2 -1/2   1   5      -2.47483700        -7741.576     0.487
   8   3p3/2  1/2  -2   4      -2.39677732         1728.397     0.148
   8   3p1/2  1/2   1   4      -2.46997604         7267.719    -0.147
   8   3p3/2  3/2  -2   3      -2.40236487         4289.860     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.314
                                      (S)           -21.408
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001392


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330534177
                  INT       -0.0330534177     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001829154
                  INT       -0.0001829154     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049742
                  INT        0.0000049742     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190424929
                  INT       -0.0190424929     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009247002
                  INT       -0.0009247002     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000982728
                  INT       -0.0000982728     RAT   1.0000000000
 IT   3  charge   DNS        0.0056491546
                  INT        0.0056491546     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036677061
                  INT       -0.0036677061     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000654354
                  INT        0.0000654354     RAT   1.0000000000
 IT   4  charge   DNS        0.0164962745
                  INT        0.0164962745     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035772032
                  INT       -0.0035772032     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000141111
                  INT       -0.0000141111     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706799
                  INT       -0.0332706799     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002441810
                  INT       -0.0002441810     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004725
                  INT        0.0000004725     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523857545
                  INT       -0.0523857545     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009427347
                  INT       -0.0009427347     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000138933
                  INT        0.0000138933     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486336251
                  INT       -0.0486336251     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001567160
                  INT       -0.0001567160     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000785682
                  INT       -0.0000785682     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346189383
                  INT       -0.0346189383     RAT   1.0000000000
 IT   8  spin     DNS        0.0054397252
                  INT        0.0054397252     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004250846
                  INT       -0.0004250846     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995359
 <SCF>:     TOTDOSEF    28.9711548483  TOTDOSEFX   28.9711548483

 <CHRDNS>:  TOTNOS       8.9999995359  DQ          -0.0000004641
 <CHRDNS>:  TOTDOS      28.9711548483  TOTDOSX     28.9711548483


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000046 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69988707


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.61 s      0.01
  p    1.4789   1.5336    0.0195  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0349   0.0008  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0636  -0.0000  -0.00101 -0.00002    -1.63 v+c   -1.63
 E_band         1.28636331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.53 s      1.10
  p    2.5357   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5693   2.6067   -0.7287  -0.0116   0.03606 -0.00034    -0.04 cor    1.09
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6226   3.8951   -0.7377  -0.0122   0.03595 -0.00037    -2.62 v+c   -1.52
 E_band         2.22563122 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.02 s      4.67
  p    2.3457   0.7245   -0.0065  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1270   3.5932   -0.3165  -0.0481   0.01191  0.00069     0.35 cor    4.65
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9728   4.9877   -0.3147  -0.0499   0.01190  0.00067    -4.70 v+c   -0.05
 E_band         2.87466433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.27 s      8.58
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0947   4.5978    0.2390  -0.0858  -0.01554  0.00074     0.64 cor    8.54
  f    0.3438   0.0604    0.0068   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2453  -0.0885  -0.01551  0.00073    -6.65 v+c    1.89
 E_band         3.50522441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0196  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0123  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8363   3.0146    0.0137  -0.0021   0.00082  0.00000     1.19 v+c    1.23
 E_band         1.26221132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0061  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3494   2.5898    0.2459  -0.0025  -0.01148  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8087   3.9391    0.2612  -0.0045  -0.01184  0.00008    -0.60 v+c   -0.34
 E_band         2.15841387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.56
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3553   3.5850    0.4634   0.0162  -0.01582 -0.00050    -0.20 cor   -1.55
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7170   5.0295    0.4807   0.0149  -0.01618 -0.00050     0.57 v+c   -0.98
 E_band         2.80027837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.16 s    -21.41
  p    1.8029   0.8184    0.0094   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3094   4.6082    0.7356   0.2144   0.06657 -0.00317    -2.12 cor  -21.31
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6521   6.1095    0.7507   0.2181   0.06626 -0.00319    10.00 v+c  -11.31
 E_band         3.45154158 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9712   9.0000             0.0170           -0.00054
 E_band         4.88187902 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308504595801     
 <SCF>:   QEL    21.895138212566057     
 <SCF>:   QEL    22.987733221940260     
 <SCF>:   QEL    24.065618541022413     
 <SCF>:   QEL    13.014619690169779     
 <SCF>:   QEL    21.939057913587259     
 <SCF>:   QEL    23.029482970729706     
 <SCF>:   QEL    24.109520957090911     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328553

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.7647D-06     B =  6.9922D-07
     rms-error for type  2:  V =  1.1382D-06     B =  7.1955D-07
     rms-error for type  3:  V =  1.1767D-06     B =  5.4636D-06
     rms-error for type  4:  V =  8.4752D-07     B =  8.6648D-06
     rms-error for type  5:  V =  3.0059D-06     B =  1.7184D-06
     rms-error for type  6:  V =  7.1361D-07     B =  1.7794D-06
     rms-error for type  7:  V =  5.3103D-07     B =  1.2699D-06
     rms-error for type  8:  V =  8.7261D-07     B =  1.5455D-05
     iter.  98     average:  V =  3.0059D-06     B =  1.5455D-05

     execution time for last iteration        13.389 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.301E-05 0.155E-04 EF  0.69989  0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328553    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588728     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458411
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220325     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064685     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752982
          Cr     8  24   2  p  3/2     -40.119382     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502701     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471776
          Cr     8  24   3  p  3/2      -2.394987     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722898      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720956       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100218       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098076        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175469        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174627        -1182.050    -0.332
   1   2p1/2 -1/2   1   5      -3.99405970        -6004.340     0.332
   1   2p3/2  1/2  -2   3      -3.96173785         1180.506     0.334
   1   2p1/2  1/2   1   3      -3.99406812         6005.883    -0.334
   1   2p3/2  3/2  -2   3      -3.96172943         3543.832     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    -355.61973244     -1761355.538    -0.992
   2   1s1/2  1/2  -1   2    -355.61972531      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036051      -154129.271    -0.999
   2   2s1/2  1/2  -1   3     -38.13011821       154130.561     0.999
                                                      1.290    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319595       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313128        -8618.804    -0.332
   2   2p1/2 -1/2   1   5     -31.68606822       -45064.915     0.332
   2   2p3/2  1/2  -2   3     -31.26306662         8612.184     0.333
   2   2p1/2  1/2   1   3     -31.68613166        45071.313    -0.332
   2   2p3/2  3/2  -2   3     -31.26300197        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824107       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753642        21220.325     1.000
                                                     -0.220     0.000

   2   3p3/2 -3/2  -2  14      -1.63634117        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610725        -1001.010    -0.320
   2   3p1/2 -1/2   1   5      -1.68397129        -5174.456     0.320
   2   3p3/2  1/2  -2   3      -1.63587560          976.937     0.346
   2   3p1/2  1/2   1   3      -1.68420333         5198.582    -0.346
   2   3p3/2  3/2  -2   3      -1.63564615         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.095
                                      (S)             1.104
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000526

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933367     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932296      2023733.373     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525459      -180154.718    -0.998
   3   2s1/2  1/2  -1   3     -42.98406416       180161.245     0.998
                                                      6.527    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919696       -30275.560    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888363       -10107.339    -0.331
   3   2p1/2 -1/2   1   5     -36.10886714       -52998.761     0.330
   3   2p3/2  1/2  -2   3     -35.58857066        10076.817     0.334
   3   2p1/2  1/2   1   3     -36.10917363        53028.164    -0.333
   3   2p3/2  3/2  -2   3     -35.58825807        30276.664     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320206       -25388.070    -1.000
   3   3s1/2  1/2  -1   3      -3.93010609        25386.048     1.000
                                                     -2.022     0.000

   3   3p3/2 -3/2  -2  14      -2.01563748        -3599.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459350        -1253.196    -0.288
   3   3p1/2 -1/2   1   5      -2.07507341        -6267.933     0.288
   3   3p3/2  1/2  -2   4      -2.01358446         1153.296     0.376
   3   3p1/2  1/2   1   4      -2.07608545         6368.297    -0.376
   3   3p3/2  3/2  -2   3      -2.01260708         3598.743     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.652
                                      (S)             4.677
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000924

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359732     -2312159.063    -0.990
   4   1s1/2  1/2  -1   2    -430.20357427      2312159.502     0.990
                                                      0.439    -0.000

   4   2s1/2 -1/2  -1   7     -48.05032559      -209101.800    -0.998
   4   2s1/2  1/2  -1   3     -48.04775078       209116.086     0.998
                                                     14.286    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466749       -35185.275    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399256       -11760.334    -0.330
   4   2p1/2 -1/2   1   5     -40.73692089       -61852.723     0.329
   4   2p3/2  1/2  -2   3     -40.10331903        11697.614     0.335
   4   2p1/2  1/2   1   3     -40.73757961        61912.996    -0.334
   4   2p3/2  3/2  -2   3     -40.10264690        35187.687     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49170203       -29942.357    -1.000
   4   3s1/2  1/2  -1   3      -4.48564678        29936.223     1.000
                                                     -6.134     0.000

   4   3p3/2 -3/2  -2  14      -2.38465075        -4284.947    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258446        -1531.220    -0.262
   4   3p1/2 -1/2   1   5      -2.45752805        -7458.240     0.262
   4   3p3/2  1/2  -2   4      -2.38062671         1345.678     0.399
   4   3p1/2  1/2   1   4      -2.45949463         7645.161    -0.399
   4   3p3/2  3/2  -2   3      -2.37876202         4283.565     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.552
                                      (S)             8.591
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000715

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300327      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300921       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998774       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999035        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093348        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093422        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329039        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093497         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328963         6010.780    -0.333
   5   2p3/2  3/2  -2   2      -3.98093571         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857385     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856258      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139625      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136103       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401332       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400247        -8615.843    -0.333
   6   2p1/2 -1/2   1   5     -31.71698038       -45066.474     0.332
   6   2p3/2  1/2  -2   3     -31.29399163         8614.731     0.333
   6   2p1/2  1/2   1   3     -31.71699112        45067.564    -0.332
   6   2p3/2  3/2  -2   2     -31.29398078        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214655        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837535        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833483         -993.769    -0.331
   6   3p1/2 -1/2   1   5      -1.70656632        -5199.732     0.331
   6   3p3/2  1/2  -2   3      -1.65829438          989.574     0.335
   6   3p1/2  1/2   1   3      -1.70660661         5203.894    -0.335
   6   3p3/2  3/2  -2   3      -1.65825400         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.257
                                      (S)             0.259
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000219

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611438     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610726      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187826      -180159.260    -0.998
   7   2s1/2  1/2  -1   3     -43.01229915       180156.900     0.998
                                                     -2.360     0.000

   7   2p3/2 -3/2  -2   9     -35.61591007       -30276.168    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601923       -10086.670    -0.333
   7   2p1/2 -1/2   1   5     -36.13641662       -53018.352     0.332
   7   2p3/2  1/2  -2   3     -35.61612843        10097.318     0.332
   7   2p1/2  1/2   1   3     -36.13630978        53008.110    -0.331
   7   2p3/2  3/2  -2   3     -35.61623768        30275.767     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408281       -25415.291    -1.000
   7   3s1/2  1/2  -1   3      -3.95516255        25416.114     1.000
                                                      0.823    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518909        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553504        -1185.138    -0.348
   7   3p1/2 -1/2   1   5      -2.09746116        -6350.543     0.348
   7   3p3/2  1/2  -2   3      -2.03588491         1219.703     0.318
   7   3p1/2  1/2   1   3      -2.09711002         6315.776    -0.318
   7   3p3/2  3/2  -2   3      -2.03623884         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.550
                                      (S)            -1.558
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000201

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030915     -2312162.968    -0.990
   8   1s1/2  1/2  -1   2    -430.22034062      2312161.911     0.990
                                                     -1.057     0.000

   8   2s1/2 -1/2  -1   7     -48.06144255      -209128.446    -0.998
   8   2s1/2  1/2  -1   3     -48.06792767       209092.341     0.998
                                                    -36.105     0.000

   8   2p3/2 -3/2  -2   9     -40.11684257       -35189.904    -0.998
   8   2p3/2 -1/2  -2   4     -40.11852707       -11651.039    -0.340
   8   2p1/2 -1/2   1   5     -40.75381877       -61958.483     0.339
   8   2p3/2  1/2  -2   3     -40.12022033        11808.722     0.326
   8   2p1/2  1/2   1   3     -40.75216299        61806.990    -0.325
   8   2p3/2  3/2  -2   3     -40.12192250        35183.806     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49509908       -29945.625    -1.000
   8   3s1/2  1/2  -1   3      -4.51030245        29961.349     1.000
                                                     15.724    -0.000

   8   3p3/2 -3/2  -2  14      -2.38760055        -4286.306    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193354        -1257.932    -0.487
   8   3p1/2 -1/2   1   5      -2.47484143        -7741.737     0.487
   8   3p3/2  1/2  -2   4      -2.39677829         1728.900     0.147
   8   3p1/2  1/2   1   4      -2.46997402         7267.213    -0.147
   8   3p3/2  3/2  -2   3      -2.40237447         4289.862     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.344
                                      (S)           -21.437
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001394


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330533414
                  INT       -0.0330533414     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001831611
                  INT       -0.0001831611     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049807
                  INT        0.0000049807     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190430764
                  INT       -0.0190430764     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009259333
                  INT       -0.0009259333     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000984041
                  INT       -0.0000984041     RAT   1.0000000000
 IT   3  charge   DNS        0.0056490288
                  INT        0.0056490288     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036726793
                  INT       -0.0036726793     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000655257
                  INT        0.0000655257     RAT   1.0000000000
 IT   4  charge   DNS        0.0164961308
                  INT        0.0164961308     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035820887
                  INT       -0.0035820887     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000141309
                  INT       -0.0000141309     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706713
                  INT       -0.0332706713     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002445096
                  INT       -0.0002445096     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004731
                  INT        0.0000004731     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523856822
                  INT       -0.0523856822     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009439964
                  INT       -0.0009439964     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000139123
                  INT        0.0000139123     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486333372
                  INT       -0.0486333372     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001568857
                  INT       -0.0001568857     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000786749
                  INT       -0.0000786749     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346176662
                  INT       -0.0346176662     RAT   1.0000000000
 IT   8  spin     DNS        0.0054471939
                  INT        0.0054471939     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004256456
                  INT       -0.0004256456     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989596
 <SCF>:     TOTDOSEF    28.9712072797  TOTDOSEFX   28.9712072797

 <CHRDNS>:  TOTNOS       8.9999989596  DQ          -0.0000010404
 <CHRDNS>:  TOTDOS      28.9712072797  TOTDOSX     28.9712072797


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000104 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69988710


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.62 s      0.01
  p    1.4789   1.5336    0.0195  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0349   0.0009  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0075   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0637  -0.0000  -0.00101 -0.00002    -1.64 v+c   -1.63
 E_band         1.28636356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.53 s      1.10
  p    2.5358   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5694   2.6067   -0.7297  -0.0116   0.03610 -0.00034    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6227   3.8951   -0.7387  -0.0122   0.03599 -0.00037    -2.62 v+c   -1.53
 E_band         2.22563105 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.03 s      4.68
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1271   3.5932   -0.3169  -0.0481   0.01192  0.00069     0.35 cor    4.65
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9729   4.9877   -0.3152  -0.0500   0.01191  0.00067    -4.70 v+c   -0.05
 E_band         2.87466450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.28 s      8.59
  p    2.2752   0.7668   -0.0019  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0948   4.5978    0.2393  -0.0859  -0.01556  0.00074     0.64 cor    8.55
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2456  -0.0887  -0.01553  0.00073    -6.66 v+c    1.89
 E_band         3.50522433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0075   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0197  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0123  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0137  -0.0021   0.00082  0.00000     1.19 v+c    1.23
 E_band         1.26221145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3494   2.5898    0.2462  -0.0025  -0.01150  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8087   3.9391    0.2615  -0.0045  -0.01186  0.00008    -0.60 v+c   -0.34
 E_band         2.15841409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.56
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3554   3.5850    0.4640   0.0162  -0.01584 -0.00050    -0.20 cor   -1.55
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7171   5.0295    0.4813   0.0149  -0.01621 -0.00050     0.57 v+c   -0.98
 E_band         2.80027878 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.18 s    -21.44
  p    1.8029   0.8184    0.0095   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3092   4.6082    0.7365   0.2147   0.06666 -0.00318    -2.13 cor  -21.34
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6519   6.1095    0.7517   0.2184   0.06635 -0.00320    10.01 v+c  -11.33
 E_band         3.45154039 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9712   9.0000             0.0170           -0.00054
 E_band         4.88187908 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308677199369     
 <SCF>:   QEL    21.895138014399272     
 <SCF>:   QEL    22.987733186505174     
 <SCF>:   QEL    24.065618491382256     
 <SCF>:   QEL    13.014619687638390     
 <SCF>:   QEL    21.939057940932162     
 <SCF>:   QEL    23.029483059442565     
 <SCF>:   QEL    24.109520606405617     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328554

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.6943D-06     B =  7.2269D-07
     rms-error for type  2:  V =  2.4260D-06     B =  6.9707D-07
     rms-error for type  3:  V =  1.6941D-06     B =  5.7161D-06
     rms-error for type  4:  V =  8.2273D-07     B =  8.6515D-06
     rms-error for type  5:  V =  2.6252D-06     B =  1.7788D-06
     rms-error for type  6:  V =  6.1716D-07     B =  1.8321D-06
     rms-error for type  7:  V =  6.0320D-07     B =  1.2725D-06
     rms-error for type  8:  V =  5.0819D-07     B =  1.5236D-05
     iter.  99     average:  V =  2.6252D-06     B =  1.5236D-05

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.263E-05 0.152E-04 EF  0.69989  0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328554    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109020
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203586     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049038     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737249
          Cr     4  24   2  p  3/2     -40.103657     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980935     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161379     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716986
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658315     6    18    core     -

          V      7  23   1  s  1/2    -392.056111     2     2    core     -
          V      7  23   2  s  1/2     -43.012089     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616074     6    10    core     -
          V      7  23   3  s  1/2      -3.954623     2    12    core     -
          V      7  23   3  p  1/2      -2.097282
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220324     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064685     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752981
          Cr     8  24   2  p  3/2     -40.119382     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502700     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471776
          Cr     8  24   3  p  3/2      -2.394987     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722894      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720952       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100215       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098072        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175467        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174624        -1182.051    -0.332
   1   2p1/2 -1/2   1   5      -3.99405967        -6004.339     0.332
   1   2p3/2  1/2  -2   3      -3.96173781         1180.505     0.334
   1   2p1/2  1/2   1   3      -3.99406809         6005.883    -0.334
   1   2p3/2  3/2  -2   3      -3.96172939         3543.832     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    -355.61973248     -1761355.538    -0.992
   2   1s1/2  1/2  -1   2    -355.61972535      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036064      -154129.270    -0.999
   2   2s1/2  1/2  -1   3     -38.13011818       154130.562     0.999
                                                      1.291    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319607       -25846.366    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313135        -8618.806    -0.332
   2   2p1/2 -1/2   1   5     -31.68606824       -45064.913     0.332
   2   2p3/2  1/2  -2   3     -31.26306664         8612.182     0.333
   2   2p1/2  1/2   1   3     -31.68613173        45071.315    -0.332
   2   2p3/2  3/2  -2   3     -31.26300196        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824136       -21220.545    -1.000
   2   3s1/2  1/2  -1   3      -3.36753623        21220.325     1.000
                                                     -0.220     0.000

   2   3p3/2 -3/2  -2  14      -1.63634146        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610738        -1001.018    -0.320
   2   3p1/2 -1/2   1   5      -1.68397126        -5174.448     0.320
   2   3p3/2  1/2  -2   3      -1.63587557          976.929     0.346
   2   3p1/2  1/2   1   3      -1.68420346         5198.590    -0.346
   2   3p3/2  3/2  -2   3      -1.63564596         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.096
                                      (S)             1.104
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000526

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933358     -2023733.201    -0.991
   3   1s1/2  1/2  -1   2    -392.02932286      2023733.373     0.991
                                                      0.172    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525491      -180154.715    -0.998
   3   2s1/2  1/2  -1   3     -42.98406370       180161.247     0.998
                                                      6.532    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919719       -30275.559    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888365       -10107.349    -0.331
   3   2p1/2 -1/2   1   5     -36.10886697       -52998.752     0.330
   3   2p3/2  1/2  -2   3     -35.58857049        10076.807     0.334
   3   2p1/2  1/2   1   3     -36.10917366        53028.174    -0.333
   3   2p3/2  3/2  -2   3     -35.58825769        30276.665     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320303       -25388.071    -1.000
   3   3s1/2  1/2  -1   3      -3.93010504        25386.047     1.000
                                                     -2.024     0.000

   3   3p3/2 -3/2  -2  14      -2.01563844        -3599.218    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459376        -1253.234    -0.288
   3   3p1/2 -1/2   1   5      -2.07507309        -6267.895     0.288
   3   3p3/2  1/2  -2   4      -2.01358406         1153.268     0.376
   3   3p1/2  1/2   1   4      -2.07608579         6368.325    -0.376
   3   3p3/2  3/2  -2   3      -2.01260606         3598.743     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.655
                                      (S)             4.680
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000924

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359718     -2312159.062    -0.990
   4   1s1/2  1/2  -1   2    -430.20357411      2312159.502     0.990
                                                      0.439    -0.000

   4   2s1/2 -1/2  -1   7     -48.05032638      -209101.794    -0.998
   4   2s1/2  1/2  -1   3     -48.04774975       209116.090     0.998
                                                     14.296    -0.000

   4   2p3/2 -3/2  -2   9     -40.10466808       -35185.275    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399267       -11760.357    -0.330
   4   2p1/2 -1/2   1   5     -40.73692054       -61852.702     0.329
   4   2p3/2  1/2  -2   3     -40.10331867        11697.592     0.335
   4   2p1/2  1/2   1   3     -40.73757972        61913.017    -0.334
   4   2p3/2  3/2  -2   3     -40.10264606        35187.688     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49170412       -29942.359    -1.000
   4   3s1/2  1/2  -1   3      -4.48564459        29936.221     1.000
                                                     -6.139     0.000

   4   3p3/2 -3/2  -2  14      -2.38465278        -4284.947    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258496        -1531.300    -0.262
   4   3p1/2 -1/2   1   5      -2.45752746        -7458.160     0.262
   4   3p3/2  1/2  -2   4      -2.38062584         1345.627     0.399
   4   3p1/2  1/2   1   4      -2.45949542         7645.213    -0.399
   4   3p3/2  3/2  -2   3      -2.37875990         4283.565     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.558
                                      (S)             8.597
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000715

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300322      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300917       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998770       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999031        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093344        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093419        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329035        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093493         1182.486     0.333
   5   2p1/2  1/2   1   3      -4.01328959         6010.780    -0.333
   5   2p3/2  3/2  -2   2      -3.98093568         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857381     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856253      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139622      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136099       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401330       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400244        -8615.843    -0.333
   6   2p1/2 -1/2   1   5     -31.71698034       -45066.473     0.332
   6   2p3/2  1/2  -2   3     -31.29399159         8614.731     0.333
   6   2p1/2  1/2   1   3     -31.71699109        45067.564    -0.332
   6   2p3/2  3/2  -2   2     -31.29398073        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214649        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837535        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833481         -993.770    -0.331
   6   3p1/2 -1/2   1   5      -1.70656627        -5199.731     0.331
   6   3p3/2  1/2  -2   3      -1.65829434          989.573     0.335
   6   3p1/2  1/2   1   3      -1.70660658         5203.895    -0.335
   6   3p3/2  3/2  -2   3      -1.65825393         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.257
                                      (S)             0.259
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611430     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610718      2023733.606     0.991
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -43.01187804      -180159.260    -0.998
   7   2s1/2  1/2  -1   3     -43.01229922       180156.899     0.998
                                                     -2.362     0.000

   7   2p3/2 -3/2  -2   9     -35.61590989       -30276.168    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601912       -10086.666    -0.333
   7   2p1/2 -1/2   1   5     -36.13641658       -53018.355     0.332
   7   2p3/2  1/2  -2   3     -35.61612840        10097.322     0.332
   7   2p1/2  1/2   1   3     -36.13630967        53008.106    -0.331
   7   2p3/2  3/2  -2   3     -35.61623772        30275.767     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408239       -25415.291    -1.000
   7   3s1/2  1/2  -1   3      -3.95516288        25416.114     1.000
                                                      0.824    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518868        -3605.871    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553486        -1185.127    -0.348
   7   3p1/2 -1/2   1   5      -2.09746124        -6350.554     0.348
   7   3p3/2  1/2  -2   3      -2.03588498         1219.715     0.318
   7   3p1/2  1/2   1   3      -2.09710985         6315.763    -0.318
   7   3p3/2  3/2  -2   3      -2.03623916         3606.076     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.551
                                      (S)            -1.559
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000202

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030870     -2312162.969    -0.990
   8   1s1/2  1/2  -1   2    -430.22034020      2312161.911     0.990
                                                     -1.057     0.000

   8   2s1/2 -1/2  -1   7     -48.06143988      -209128.458    -0.998
   8   2s1/2  1/2  -1   3     -48.06792944       209092.329     0.998
                                                    -36.129     0.000

   8   2p3/2 -3/2  -2   9     -40.11684039       -35189.906    -0.998
   8   2p3/2 -1/2  -2   4     -40.11852603       -11650.987    -0.340
   8   2p1/2 -1/2   1   5     -40.75381890       -61958.533     0.339
   8   2p3/2  1/2  -2   3     -40.12022045        11808.778     0.326
   8   2p1/2  1/2   1   3     -40.75216199        61806.937    -0.325
   8   2p3/2  3/2  -2   3     -40.12192379        35183.804     0.998
                                                      0.092     0.000

   8   3s1/2 -1/2  -1  11      -4.49509360       -29945.618    -1.000
   8   3s1/2  1/2  -1   3      -4.51030738        29961.353     1.000
                                                     15.735    -0.000

   8   3p3/2 -3/2  -2  14      -2.38759523        -4286.304    -1.000
   8   3p3/2 -1/2  -2   4      -2.39193082        -1257.852    -0.487
   8   3p1/2 -1/2   1   5      -2.47484364        -7741.818     0.487
   8   3p3/2  1/2  -2   4      -2.39677878         1729.152     0.147
   8   3p1/2  1/2   1   4      -2.46997301         7266.960    -0.147
   8   3p3/2  3/2  -2   3      -2.40237928         4289.864     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.358
                                      (S)           -21.452
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001395


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330533113
                  INT       -0.0330533113     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001832838
                  INT       -0.0001832838     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000049839
                  INT        0.0000049839     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190433260
                  INT       -0.0190433260     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009265573
                  INT       -0.0009265573     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000984693
                  INT       -0.0000984693     RAT   1.0000000000
 IT   3  charge   DNS        0.0056489716
                  INT        0.0056489716     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036751689
                  INT       -0.0036751689     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000655710
                  INT        0.0000655710     RAT   1.0000000000
 IT   4  charge   DNS        0.0164960332
                  INT        0.0164960332     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035845308
                  INT       -0.0035845308     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000141407
                  INT       -0.0000141407     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706709
                  INT       -0.0332706709     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002446742
                  INT       -0.0002446742     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004735
                  INT        0.0000004735     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523856600
                  INT       -0.0523856600     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009446273
                  INT       -0.0009446273     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000139217
                  INT        0.0000139217     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486332181
                  INT       -0.0486332181     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001569697
                  INT       -0.0001569697     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000787285
                  INT       -0.0000787285     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346170610
                  INT       -0.0346170610     RAT   1.0000000000
 IT   8  spin     DNS        0.0054509297
                  INT        0.0054509297     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004259264
                  INT       -0.0004259264     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995158
 <SCF>:     TOTDOSEF    28.9712231630  TOTDOSEFX   28.9712231630

 <CHRDNS>:  TOTNOS       8.9999995158  DQ          -0.0000004842
 <CHRDNS>:  TOTDOS      28.9712231630  TOTDOSX     28.9712231630


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000048 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69988712


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.62 s      0.01
  p    1.4789   1.5336    0.0195  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0350   0.0009  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0637  -0.0000  -0.00101 -0.00002    -1.64 v+c   -1.63
 E_band         1.28636368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.53 s      1.10
  p    2.5358   0.6582   -0.0172  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5695   2.6067   -0.7302  -0.0116   0.03613 -0.00034    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6228   3.8951   -0.7392  -0.0122   0.03602 -0.00037    -2.62 v+c   -1.53
 E_band         2.22563098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.03 s      4.68
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1271   3.5932   -0.3171  -0.0482   0.01193  0.00069     0.35 cor    4.65
  f    0.3562   0.0633    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  19.9730   4.9877   -0.3154  -0.0500   0.01192  0.00067    -4.71 v+c   -0.05
 E_band         2.87466460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.29 s      8.60
  p    2.2752   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0948   4.5978    0.2395  -0.0860  -0.01557  0.00074     0.64 cor    8.56
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8570   6.0656    0.2458  -0.0887  -0.01554  0.00073    -6.66 v+c    1.89
 E_band         3.50522427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0197  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0123  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0137  -0.0021   0.00082  0.00000     1.19 v+c    1.23
 E_band         1.26221152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0099  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3495   2.5898    0.2464  -0.0025  -0.01151  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8087   3.9391    0.2617  -0.0045  -0.01186  0.00008    -0.60 v+c   -0.34
 E_band         2.15841420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.56
  p    1.8148   0.7871    0.0118  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3554   3.5850    0.4643   0.0162  -0.01585 -0.00050    -0.20 cor   -1.55
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7171   5.0295    0.4816   0.0149  -0.01622 -0.00050     0.57 v+c   -0.98
 E_band         2.80027898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0063   0.0021  -0.00000 -0.00000    12.19 s    -21.45
  p    1.8029   0.8184    0.0095   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3091   4.6082    0.7370   0.2148   0.06671 -0.00318    -2.13 cor  -21.36
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6518   6.1095    0.7522   0.2185   0.06639 -0.00320    10.02 v+c  -11.34
 E_band         3.45153979 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9712   9.0000             0.0170           -0.00054
 E_band         4.88187910 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964308747601610     
 <SCF>:   QEL    21.895137963865420     
 <SCF>:   QEL    22.987733192814183     
 <SCF>:   QEL    24.065618450740146     
 <SCF>:   QEL    13.014619702867323     
 <SCF>:   QEL    21.939057961374186     
 <SCF>:   QEL    23.029483103594345     
 <SCF>:   QEL    24.109520428128128     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328554

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.7371D-06     B =  7.4156D-07
     rms-error for type  2:  V =  2.5688D-06     B =  6.7390D-07
     rms-error for type  3:  V =  1.6746D-06     B =  5.8280D-06
     rms-error for type  4:  V =  7.3471D-07     B =  8.6678D-06
     rms-error for type  5:  V =  2.6341D-06     B =  1.8146D-06
     rms-error for type  6:  V =  6.4529D-07     B =  1.8600D-06
     rms-error for type  7:  V =  6.4373D-07     B =  1.2737D-06
     rms-error for type  8:  V =  4.7438D-07     B =  1.5111D-05
     iter. 100     average:  V =  2.6341D-06     B =  1.5111D-05

     execution time for last iteration        13.384 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.263E-05 0.151E-04 EF  0.69989  0.00000 D  28.971 M   0.0170  -0.0005
     ETOT      -3090.30328554    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012088     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616073     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220322     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064682     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752978
          Cr     8  24   2  p  3/2     -40.119379     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502699     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471774
          Cr     8  24   3  p  3/2      -2.394985     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722872      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720921       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100199       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098047        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175451        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174605        -1182.054    -0.332
   1   2p1/2 -1/2   1   5      -3.99405944        -6004.336     0.332
   1   2p3/2  1/2  -2   3      -3.96173759         1180.502     0.334
   1   2p1/2  1/2   1   3      -3.99406790         6005.887    -0.334
   1   2p3/2  3/2  -2   3      -3.96172913         3543.832     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    -355.61973258     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972542      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036144      -154129.267    -0.999
   2   2s1/2  1/2  -1   3     -38.13011788       154130.564     0.999
                                                      1.297    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319674       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313172        -8618.821    -0.332
   2   2p1/2 -1/2   1   5     -31.68606833       -45064.899     0.332
   2   2p3/2  1/2  -2   3     -31.26306673         8612.167     0.333
   2   2p1/2  1/2   1   3     -31.68613210        45071.330    -0.332
   2   2p3/2  3/2  -2   3     -31.26300175        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824328       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753494        21220.324     1.000
                                                     -0.221     0.000

   2   3p3/2 -3/2  -2  14      -1.63634335        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610820        -1001.075    -0.320
   2   3p1/2 -1/2   1   5      -1.68397107        -5174.391     0.320
   2   3p3/2  1/2  -2   3      -1.63587533          976.876     0.346
   2   3p1/2  1/2   1   3      -1.68420432         5198.642    -0.346
   2   3p3/2  3/2  -2   3      -1.63564470         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.101
                                      (S)             1.109
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000528

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933287     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932210      2023733.373     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525696      -180154.701    -0.998
   3   2s1/2  1/2  -1   3     -42.98406064       180161.260     0.998
                                                      6.560    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919867       -30275.557    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888379       -10107.415    -0.331
   3   2p1/2 -1/2   1   5     -36.10886578       -52998.688     0.330
   3   2p3/2  1/2  -2   3     -35.58856928        10076.741     0.334
   3   2p1/2  1/2   1   3     -36.10917379        53028.237    -0.333
   3   2p3/2  3/2  -2   3     -35.58825514        30276.667     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320946       -25388.074    -1.000
   3   3s1/2  1/2  -1   3      -3.93009816        25386.042     1.000
                                                     -2.032     0.000

   3   3p3/2 -3/2  -2  14      -2.01564475        -3599.219    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459543        -1253.480    -0.288
   3   3p1/2 -1/2   1   5      -2.07507099        -6267.648     0.288
   3   3p3/2  1/2  -2   4      -2.01358140         1153.083     0.376
   3   3p1/2  1/2   1   4      -2.07608804         6368.511    -0.376
   3   3p3/2  3/2  -2   3      -2.01259933         3598.742     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.675
                                      (S)             4.701
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000928

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359612     -2312159.061    -0.990
   4   1s1/2  1/2  -1   2    -430.20357294      2312159.502     0.990
                                                      0.441    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033148      -209101.761    -0.998
   4   2s1/2  1/2  -1   3     -48.04774307       209116.122     0.998
                                                     14.362    -0.000

   4   2p3/2 -3/2  -2   9     -40.10467188       -35185.269    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399338       -11760.501    -0.330
   4   2p1/2 -1/2   1   5     -40.73691821       -61852.562     0.329
   4   2p3/2  1/2  -2   3     -40.10331629        11697.450     0.335
   4   2p1/2  1/2   1   3     -40.73758042        61913.153    -0.334
   4   2p3/2  3/2  -2   3     -40.10264061        35187.693     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49171765       -29942.372    -1.000
   4   3s1/2  1/2  -1   3      -4.48563044        29936.205     1.000
                                                     -6.167     0.000

   4   3p3/2 -3/2  -2  14      -2.38466595        -4284.950    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258820        -1531.821    -0.262
   4   3p1/2 -1/2   1   5      -2.45752362        -7457.635     0.262
   4   3p3/2  1/2  -2   4      -2.38062018         1345.296     0.399
   4   3p1/2  1/2   1   4      -2.45950052         7645.547    -0.399
   4   3p3/2  3/2  -2   3      -2.37874616         4283.561     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.597
                                      (S)             8.636
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000718

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300294      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300892       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998748       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999011        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093322        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093397        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329014        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093472         1182.487     0.333
   5   2p1/2  1/2   1   3      -4.01328937         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093547         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857349     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856216      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139604      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136068       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401309       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400220        -8615.845    -0.333
   6   2p1/2 -1/2   1   5     -31.71698006       -45066.471     0.332
   6   2p3/2  1/2  -2   3     -31.29399131         8614.729     0.333
   6   2p1/2  1/2   1   3     -31.71699085        45067.566    -0.332
   6   2p3/2  3/2  -2   2     -31.29398041        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214607        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837536        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833468         -993.778    -0.331
   6   3p1/2 -1/2   1   5      -1.70656599        -5199.723     0.331
   6   3p3/2  1/2  -2   3      -1.65829405          989.565     0.335
   6   3p1/2  1/2   1   3      -1.70660645         5203.903    -0.335
   6   3p3/2  3/2  -2   3      -1.65825350         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611372     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610657      2023733.606     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187665      -180159.265    -0.998
   7   2s1/2  1/2  -1   3     -43.01229973       180156.893     0.998
                                                     -2.372     0.000

   7   2p3/2 -3/2  -2   9     -35.61590868       -30276.169    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601841       -10086.642    -0.333
   7   2p1/2 -1/2   1   5     -36.13641637       -53018.378     0.332
   7   2p3/2  1/2  -2   3     -35.61612819        10097.346     0.332
   7   2p1/2  1/2   1   3     -36.13630897        53008.083    -0.331
   7   2p3/2  3/2  -2   3     -35.61623800        30275.766     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95407961       -25415.289    -1.000
   7   3s1/2  1/2  -1   3      -3.95516500        25416.116     1.000
                                                      0.827    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518597        -3605.870    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553371        -1185.052    -0.348
   7   3p1/2 -1/2   1   5      -2.09746175        -6350.629     0.348
   7   3p3/2  1/2  -2   3      -2.03588541         1219.798     0.318
   7   3p1/2  1/2   1   3      -2.09710877         6315.680    -0.318
   7   3p3/2  3/2  -2   3      -2.03624122         3606.077     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.558
                                      (S)            -1.566
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000203

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030569     -2312162.971    -0.990
   8   1s1/2  1/2  -1   2    -430.22033733      2312161.909     0.990
                                                     -1.062     0.000

   8   2s1/2 -1/2  -1   7     -48.06142252      -209128.538    -0.998
   8   2s1/2  1/2  -1   3     -48.06794090       209092.248     0.998
                                                    -36.290     0.000

   8   2p3/2 -3/2  -2   9     -40.11682614       -35189.919    -0.998
   8   2p3/2 -1/2  -2   4     -40.11851923       -11650.645    -0.340
   8   2p1/2 -1/2   1   5     -40.75381970       -61958.862     0.339
   8   2p3/2  1/2  -2   3     -40.12022118        11809.136     0.326
   8   2p1/2  1/2   1   3     -40.75215542        61806.592    -0.324
   8   2p3/2  3/2  -2   3     -40.12193212        35183.790     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49505801       -29945.578    -1.000
   8   3s1/2  1/2  -1   3      -4.51033940        29961.383     1.000
                                                     15.805    -0.000

   8   3p3/2 -3/2  -2  14      -2.38756073        -4286.295    -1.000
   8   3p3/2 -1/2  -2   4      -2.39191313        -1257.336    -0.488
   8   3p1/2 -1/2   1   5      -2.47485805        -7742.339     0.488
   8   3p3/2  1/2  -2   4      -2.39678194         1730.786     0.146
   8   3p1/2  1/2   1   4      -2.46996647         7265.315    -0.146
   8   3p3/2  3/2  -2   3      -2.40241048         4289.870     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.453
                                      (S)           -21.547
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001401


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330530549
                  INT       -0.0330530549     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001840826
                  INT       -0.0001840826     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050050
                  INT        0.0000050050     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190452567
                  INT       -0.0190452567     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009305747
                  INT       -0.0009305747     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000988944
                  INT       -0.0000988944     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485595
                  INT        0.0056485595     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036913568
                  INT       -0.0036913568     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000658665
                  INT        0.0000658665     RAT   1.0000000000
 IT   4  charge   DNS        0.0164955875
                  INT        0.0164955875     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036004050
                  INT       -0.0036004050     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000142031
                  INT       -0.0000142031     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706389
                  INT       -0.0332706389     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002457423
                  INT       -0.0002457423     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004755
                  INT        0.0000004755     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523854124
                  INT       -0.0523854124     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009487330
                  INT       -0.0009487330     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000139839
                  INT        0.0000139839     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486322580
                  INT       -0.0486322580     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001575230
                  INT       -0.0001575230     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000790744
                  INT       -0.0000790744     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346128881
                  INT       -0.0346128881     RAT   1.0000000000
 IT   8  spin     DNS        0.0054751833
                  INT        0.0054751833     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004277461
                  INT       -0.0004277461     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999970015
 <SCF>:     TOTDOSEF    28.9714025834  TOTDOSEFX   28.9714025834

 <CHRDNS>:  TOTNOS       8.9999970015  DQ          -0.0000029985
 <CHRDNS>:  TOTDOS      28.9714025834  TOTDOSX     28.9714025834


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000300 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.69988722


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.63 s      0.01
  p    1.4789   1.5336    0.0196  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0351   0.0009  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0640  -0.0000  -0.00101 -0.00002    -1.64 v+c   -1.64
 E_band         1.28636446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.54 s      1.11
  p    2.5358   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5697   2.6067   -0.7334  -0.0116   0.03629 -0.00035    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6231   3.8951   -0.7424  -0.0123   0.03618 -0.00037    -2.63 v+c   -1.53
 E_band         2.22563035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.05 s      4.70
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1274   3.5932   -0.3186  -0.0484   0.01199  0.00069     0.36 cor    4.67
  f    0.3562   0.0633    0.0071   0.0005  -0.00017  0.00001   -0.01
 sum  19.9733   4.9877   -0.3168  -0.0502   0.01197  0.00067    -4.73 v+c   -0.05
 E_band         2.87466508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.32 s      8.64
  p    2.2753   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2406  -0.0864  -0.01565  0.00074     0.64 cor    8.60
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8572   6.0656    0.2469  -0.0891  -0.01562  0.00073    -6.69 v+c    1.90
 E_band         3.50522393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0198  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0123  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0138  -0.0021   0.00082  0.00000     1.20 v+c    1.24
 E_band         1.26221195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0100  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3496   2.5898    0.2475  -0.0025  -0.01156  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8089   3.9391    0.2629  -0.0045  -0.01192  0.00008    -0.60 v+c   -0.34
 E_band         2.15841492 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.57
  p    1.8148   0.7871    0.0119  -0.0009  -0.00043  0.00001     0.01 ns     0.01
  d   16.3556   3.5850    0.4664   0.0163  -0.01592 -0.00051    -0.20 cor   -1.56
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7173   5.0295    0.4838   0.0150  -0.01629 -0.00050     0.57 v+c   -0.98
 E_band         2.80028031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0064   0.0021  -0.00000 -0.00000    12.24 s    -21.55
  p    1.8030   0.8184    0.0095   0.0020  -0.00038 -0.00001    -0.04 ns     0.09
  d   21.3086   4.6082    0.7402   0.2158   0.06700 -0.00319    -2.14 cor  -21.45
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6514   6.1095    0.7555   0.2195   0.06669 -0.00321    10.07 v+c  -11.39
 E_band         3.45153585 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9714   9.0000             0.0171           -0.00054
 E_band         4.88187924 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309209496319     
 <SCF>:   QEL    21.895137294842304     
 <SCF>:   QEL    22.987733053669832     
 <SCF>:   QEL    24.065618286517811     
 <SCF>:   QEL    13.014619783614295     
 <SCF>:   QEL    21.939058111862042     
 <SCF>:   QEL    23.029483476957171     
 <SCF>:   QEL    24.109519272627814     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328555

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.2946D-06     B =  8.9044D-07
     rms-error for type  2:  V =  6.8321D-06     B =  4.9052D-07
     rms-error for type  3:  V =  3.1322D-06     B =  6.3495D-06
     rms-error for type  4:  V =  1.1656D-06     B =  8.8039D-06
     rms-error for type  5:  V =  2.4538D-06     B =  2.0399D-06
     rms-error for type  6:  V =  1.3006D-06     B =  2.0618D-06
     rms-error for type  7:  V =  1.5417D-06     B =  1.2827D-06
     rms-error for type  8:  V =  1.1067D-06     B =  1.4341D-05
     iter. 101     average:  V =  6.8321D-06     B =  1.4341D-05

     execution time for last iteration        13.426 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.683E-05 0.143E-04 EF  0.69989  0.00000 D  28.971 M   0.0171  -0.0005
     ETOT      -3090.30328555    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029328     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203585     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012088     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616073     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220322     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064682     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752979
          Cr     8  24   2  p  3/2     -40.119379     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502699     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471774
          Cr     8  24   3  p  3/2      -2.394985     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722873      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720922       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100199       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098048        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175452        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174605        -1182.054    -0.332
   1   2p1/2 -1/2   1   5      -3.99405945        -6004.336     0.332
   1   2p3/2  1/2  -2   3      -3.96173759         1180.502     0.334
   1   2p1/2  1/2   1   3      -3.99406791         6005.887    -0.334
   1   2p3/2  3/2  -2   3      -3.96172914         3543.832     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    -355.61973258     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972542      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036141      -154129.267    -0.999
   2   2s1/2  1/2  -1   3     -38.13011789       154130.564     0.999
                                                      1.297    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319672       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313171        -8618.820    -0.332
   2   2p1/2 -1/2   1   5     -31.68606833       -45064.899     0.332
   2   2p3/2  1/2  -2   3     -31.26306672         8612.168     0.333
   2   2p1/2  1/2   1   3     -31.68613209        45071.329    -0.332
   2   2p3/2  3/2  -2   3     -31.26300176        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824320       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753499        21220.324     1.000
                                                     -0.221     0.000

   2   3p3/2 -3/2  -2  14      -1.63634328        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610817        -1001.073    -0.320
   2   3p1/2 -1/2   1   5      -1.68397107        -5174.393     0.320
   2   3p3/2  1/2  -2   3      -1.63587534          976.878     0.346
   2   3p1/2  1/2   1   3      -1.68420429         5198.640    -0.346
   2   3p3/2  3/2  -2   3      -1.63564475         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.101
                                      (S)             1.109
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000528

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933291     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932214      2023733.373     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525689      -180154.701    -0.998
   3   2s1/2  1/2  -1   3     -42.98406076       180161.260     0.998
                                                      6.559    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919862       -30275.557    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888379       -10107.412    -0.331
   3   2p1/2 -1/2   1   5     -36.10886583       -52998.690     0.330
   3   2p3/2  1/2  -2   3     -35.58856933        10076.744     0.334
   3   2p1/2  1/2   1   3     -36.10917379        53028.234    -0.333
   3   2p3/2  3/2  -2   3     -35.58825524        30276.667     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320922       -25388.074    -1.000
   3   3s1/2  1/2  -1   3      -3.93009842        25386.042     1.000
                                                     -2.032     0.000

   3   3p3/2 -3/2  -2  14      -2.01564452        -3599.219    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459536        -1253.470    -0.288
   3   3p1/2 -1/2   1   5      -2.07507107        -6267.657     0.288
   3   3p3/2  1/2  -2   4      -2.01358150         1153.090     0.376
   3   3p1/2  1/2   1   4      -2.07608795         6368.504    -0.376
   3   3p3/2  3/2  -2   3      -2.01259959         3598.742     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.674
                                      (S)             4.700
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000928

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359617     -2312159.061    -0.990
   4   1s1/2  1/2  -1   2    -430.20357300      2312159.502     0.990
                                                      0.441    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033130      -209101.762    -0.998
   4   2s1/2  1/2  -1   3     -48.04774333       209116.121     0.998
                                                     14.359    -0.000

   4   2p3/2 -3/2  -2   9     -40.10467174       -35185.269    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399336       -11760.496    -0.330
   4   2p1/2 -1/2   1   5     -40.73691831       -61852.568     0.329
   4   2p3/2  1/2  -2   3     -40.10331639        11697.455     0.335
   4   2p1/2  1/2   1   3     -40.73758040        61913.148    -0.334
   4   2p3/2  3/2  -2   3     -40.10264083        35187.693     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49171713       -29942.372    -1.000
   4   3s1/2  1/2  -1   3      -4.48563097        29936.206     1.000
                                                     -6.166     0.000

   4   3p3/2 -3/2  -2  14      -2.38466545        -4284.950    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258808        -1531.801    -0.262
   4   3p1/2 -1/2   1   5      -2.45752376        -7457.655     0.262
   4   3p3/2  1/2  -2   4      -2.38062039         1345.308     0.399
   4   3p1/2  1/2   1   4      -2.45950033         7645.534    -0.399
   4   3p3/2  3/2  -2   3      -2.37874668         4283.561     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.596
                                      (S)             8.635
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000718

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300296      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300894       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998749       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999012        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093323        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093398        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329015        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093473         1182.487     0.333
   5   2p1/2  1/2   1   3      -4.01328939         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093548         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857350     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856218      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139605      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136069       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401310       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400221        -8615.845    -0.333
   6   2p1/2 -1/2   1   5     -31.71698007       -45066.471     0.332
   6   2p3/2  1/2  -2   3     -31.29399132         8614.729     0.333
   6   2p1/2  1/2   1   3     -31.71699086        45067.566    -0.332
   6   2p3/2  3/2  -2   2     -31.29398043        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214609        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837537        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833468         -993.777    -0.331
   6   3p1/2 -1/2   1   5      -1.70656600        -5199.724     0.331
   6   3p3/2  1/2  -2   3      -1.65829407          989.566     0.335
   6   3p1/2  1/2   1   3      -1.70660645         5203.903    -0.335
   6   3p3/2  3/2  -2   3      -1.65825352         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611375     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610660      2023733.606     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187670      -180159.265    -0.998
   7   2s1/2  1/2  -1   3     -43.01229972       180156.893     0.998
                                                     -2.372     0.000

   7   2p3/2 -3/2  -2   9     -35.61590873       -30276.169    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601844       -10086.643    -0.333
   7   2p1/2 -1/2   1   5     -36.13641638       -53018.377     0.332
   7   2p3/2  1/2  -2   3     -35.61612820        10097.345     0.332
   7   2p1/2  1/2   1   3     -36.13630900        53008.084    -0.331
   7   2p3/2  3/2  -2   3     -35.61623800        30275.766     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95407971       -25415.289    -1.000
   7   3s1/2  1/2  -1   3      -3.95516492        25416.116     1.000
                                                      0.827    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518607        -3605.870    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553376        -1185.055    -0.348
   7   3p1/2 -1/2   1   5      -2.09746173        -6350.627     0.348
   7   3p3/2  1/2  -2   3      -2.03588540         1219.795     0.318
   7   3p1/2  1/2   1   3      -2.09710881         6315.683    -0.318
   7   3p3/2  3/2  -2   3      -2.03624114         3606.077     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.558
                                      (S)            -1.566
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000202

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030582     -2312162.971    -0.990
   8   1s1/2  1/2  -1   2    -430.22033745      2312161.909     0.990
                                                     -1.062     0.000

   8   2s1/2 -1/2  -1   7     -48.06142318      -209128.535    -0.998
   8   2s1/2  1/2  -1   3     -48.06794047       209092.251     0.998
                                                    -36.284     0.000

   8   2p3/2 -3/2  -2   9     -40.11682668       -35189.919    -0.998
   8   2p3/2 -1/2  -2   4     -40.11851949       -11650.658    -0.340
   8   2p1/2 -1/2   1   5     -40.75381968       -61958.849     0.339
   8   2p3/2  1/2  -2   3     -40.12022115        11809.123     0.326
   8   2p1/2  1/2   1   3     -40.75215568        61806.605    -0.324
   8   2p3/2  3/2  -2   3     -40.12193181        35183.791     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49505936       -29945.580    -1.000
   8   3s1/2  1/2  -1   3      -4.51033819        29961.382     1.000
                                                     15.802    -0.000

   8   3p3/2 -3/2  -2  14      -2.38756203        -4286.296    -1.000
   8   3p3/2 -1/2  -2   4      -2.39191380        -1257.356    -0.488
   8   3p1/2 -1/2   1   5      -2.47485751        -7742.319     0.488
   8   3p3/2  1/2  -2   4      -2.39678182         1730.724     0.146
   8   3p1/2  1/2   1   4      -2.46996672         7265.377    -0.146
   8   3p3/2  3/2  -2   3      -2.40240930         4289.870     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.450
                                      (S)           -21.544
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001401


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330530937
                  INT       -0.0330530937     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001840517
                  INT       -0.0001840517     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050042
                  INT        0.0000050042     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190450358
                  INT       -0.0190450358     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009304461
                  INT       -0.0009304461     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000988772
                  INT       -0.0000988772     RAT   1.0000000000
 IT   3  charge   DNS        0.0056485941
                  INT        0.0056485941     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036907544
                  INT       -0.0036907544     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000658555
                  INT        0.0000658555     RAT   1.0000000000
 IT   4  charge   DNS        0.0164955128
                  INT        0.0164955128     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035998038
                  INT       -0.0035998038     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000142008
                  INT       -0.0000142008     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706546
                  INT       -0.0332706546     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002457029
                  INT       -0.0002457029     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004755
                  INT        0.0000004755     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523854724
                  INT       -0.0523854724     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009485775
                  INT       -0.0009485775     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000139812
                  INT        0.0000139812     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486323844
                  INT       -0.0486323844     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001574980
                  INT       -0.0001574980     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000790622
                  INT       -0.0000790622     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346131589
                  INT       -0.0346131589     RAT   1.0000000000
 IT   8  spin     DNS        0.0054742771
                  INT        0.0054742771     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004276792
                  INT       -0.0004276792     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000884
 <SCF>:     TOTDOSEF    28.9713587736  TOTDOSEFX   28.9713587736

 <CHRDNS>:  TOTNOS       9.0000000884  DQ           0.0000000884
 <CHRDNS>:  TOTDOS      28.9713587736  TOTDOSX     28.9713587736


 *******************************************************************************

 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    0.69988722


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.62 s      0.01
  p    1.4789   1.5336    0.0196  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0351   0.0009  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0640  -0.0000  -0.00101 -0.00002    -1.64 v+c   -1.64
 E_band         1.28636442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.54 s      1.11
  p    2.5358   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5697   2.6067   -0.7333  -0.0116   0.03628 -0.00035    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6230   3.8951   -0.7423  -0.0123   0.03617 -0.00037    -2.63 v+c   -1.53
 E_band         2.22563044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.05 s      4.70
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1273   3.5932   -0.3185  -0.0484   0.01198  0.00069     0.36 cor    4.67
  f    0.3562   0.0633    0.0071   0.0005  -0.00017  0.00001   -0.01
 sum  19.9732   4.9877   -0.3167  -0.0502   0.01197  0.00067    -4.72 v+c   -0.05
 E_band         2.87466509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.32 s      8.63
  p    2.2752   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2406  -0.0864  -0.01564  0.00074     0.64 cor    8.60
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8572   6.0656    0.2469  -0.0891  -0.01561  0.00073    -6.69 v+c    1.90
 E_band         3.50522394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0197  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0123  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0138  -0.0021   0.00082  0.00000     1.20 v+c    1.24
 E_band         1.26221193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0100  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3496   2.5898    0.2474  -0.0025  -0.01156  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8089   3.9391    0.2628  -0.0045  -0.01191  0.00008    -0.60 v+c   -0.34
 E_band         2.15841489 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.57
  p    1.8148   0.7871    0.0119  -0.0009  -0.00043  0.00001     0.01 ns     0.01
  d   16.3555   3.5850    0.4663   0.0163  -0.01592 -0.00051    -0.20 cor   -1.56
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7173   5.0295    0.4837   0.0150  -0.01628 -0.00050     0.57 v+c   -0.98
 E_band         2.80028025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0064   0.0021  -0.00000 -0.00000    12.24 s    -21.54
  p    1.8030   0.8184    0.0095   0.0020  -0.00038 -0.00001    -0.04 ns     0.09
  d   21.3086   4.6082    0.7401   0.2157   0.06699 -0.00319    -2.14 cor  -21.45
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6514   6.1095    0.7554   0.2195   0.06668 -0.00321    10.06 v+c  -11.39
 E_band         3.45153598 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9714   9.0000             0.0171           -0.00054
 E_band         4.88187923 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309179488534     
 <SCF>:   QEL    21.895137423626167     
 <SCF>:   QEL    22.987733100720842     
 <SCF>:   QEL    24.065618281044824     
 <SCF>:   QEL    13.014619787937379     
 <SCF>:   QEL    21.939058113110988     
 <SCF>:   QEL    23.029483451391137     
 <SCF>:   QEL    24.109519284695686     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328555

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.1557D-06     B =  8.8206D-07
     rms-error for type  2:  V =  5.5686D-06     B =  4.9536D-07
     rms-error for type  3:  V =  2.6805D-06     B =  6.3246D-06
     rms-error for type  4:  V =  9.9398D-07     B =  8.7937D-06
     rms-error for type  5:  V =  2.5049D-06     B =  2.0290D-06
     rms-error for type  6:  V =  1.1360D-06     B =  2.0528D-06
     rms-error for type  7:  V =  1.4437D-06     B =  1.2822D-06
     rms-error for type  8:  V =  8.1734D-07     B =  1.4376D-05
     iter. 102     average:  V =  5.5686D-06     B =  1.4376D-05

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.557E-05 0.144E-04 EF  0.69989 -0.00000 D  28.971 M   0.0171  -0.0005
     ETOT      -3090.30328555    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684086
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984658     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737247
          Cr     4  24   2  p  3/2     -40.103656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012088     2     4    core     -
          V      7  23   2  p  1/2     -36.136362
          V      7  23   2  p  3/2     -35.616073     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035713     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220319     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064680     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752976
          Cr     8  24   2  p  3/2     -40.119377     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502697     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471773
          Cr     8  24   3  p  3/2      -2.394984     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722857      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720901       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100187       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098028        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175440        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174590        -1182.056    -0.332
   1   2p1/2 -1/2   1   5      -3.99405927        -6004.334     0.332
   1   2p3/2  1/2  -2   3      -3.96173742         1180.500     0.334
   1   2p1/2  1/2   1   3      -3.99406776         6005.889    -0.334
   1   2p3/2  3/2  -2   3      -3.96172894         3543.832     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    -355.61973250     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972532      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036189      -154129.265    -0.999
   2   2s1/2  1/2  -1   3     -38.13011758       154130.566     0.999
                                                      1.301    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319710       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313188        -8618.831    -0.332
   2   2p1/2 -1/2   1   5     -31.68606829       -45064.888     0.332
   2   2p3/2  1/2  -2   3     -31.26306668         8612.157     0.333
   2   2p1/2  1/2   1   3     -31.68613226        45071.340    -0.332
   2   2p3/2  3/2  -2   3     -31.26300151        25846.586     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824457       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753404        21220.324     1.000
                                                     -0.222     0.000

   2   3p3/2 -3/2  -2  14      -1.63634463        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610874        -1001.114    -0.320
   2   3p1/2 -1/2   1   5      -1.68397092        -5174.351     0.320
   2   3p3/2  1/2  -2   3      -1.63587516          976.841     0.346
   2   3p1/2  1/2   1   3      -1.68420489         5198.678    -0.346
   2   3p3/2  3/2  -2   3      -1.63564381         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.104
                                      (S)             1.113
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000530

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933237     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932157      2023733.373     0.991
                                                      0.174    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525839      -180154.691    -0.998
   3   2s1/2  1/2  -1   3     -42.98405850       180161.270     0.998
                                                      6.579    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919971       -30275.555    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888389       -10107.461    -0.331
   3   2p1/2 -1/2   1   5     -36.10886495       -52998.643     0.330
   3   2p3/2  1/2  -2   3     -35.58856844        10076.696     0.334
   3   2p1/2  1/2   1   3     -36.10917387        53028.280    -0.333
   3   2p3/2  3/2  -2   3     -35.58825336        30276.668     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93321394       -25388.077    -1.000
   3   3s1/2  1/2  -1   3      -3.93009337        25386.038     1.000
                                                     -2.038     0.000

   3   3p3/2 -3/2  -2  14      -2.01564914        -3599.220    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459659        -1253.651    -0.288
   3   3p1/2 -1/2   1   5      -2.07506954        -6267.476     0.288
   3   3p3/2  1/2  -2   4      -2.01357955         1152.955     0.376
   3   3p1/2  1/2   1   4      -2.07608960         6368.639    -0.376
   3   3p3/2  3/2  -2   3      -2.01259466         3598.741     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.689
                                      (S)             4.715
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000931

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359538     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20357214      2312159.503     0.990
                                                      0.443    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033503      -209101.738    -0.998
   4   2s1/2  1/2  -1   3     -48.04773847       209116.144     0.998
                                                     14.407    -0.000

   4   2p3/2 -3/2  -2   9     -40.10467452       -35185.265    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399388       -11760.602    -0.330
   4   2p1/2 -1/2   1   5     -40.73691662       -61852.466     0.329
   4   2p3/2  1/2  -2   3     -40.10331466        11697.351     0.335
   4   2p1/2  1/2   1   3     -40.73758091        61913.247    -0.334
   4   2p3/2  3/2  -2   3     -40.10263686        35187.697     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49172701       -29942.381    -1.000
   4   3s1/2  1/2  -1   3      -4.48562064        29936.195     1.000
                                                     -6.186     0.000

   4   3p3/2 -3/2  -2  14      -2.38467507        -4284.952    -1.000
   4   3p3/2 -1/2  -2   4      -2.38259045        -1532.182    -0.262
   4   3p1/2 -1/2   1   5      -2.45752097        -7457.272     0.262
   4   3p3/2  1/2  -2   4      -2.38061626         1345.067     0.399
   4   3p1/2  1/2   1   4      -2.45950406         7645.778    -0.399
   4   3p3/2  3/2  -2   3      -2.37873665         4283.559     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.624
                                      (S)             8.663
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000721

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300279      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300879       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998733       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998997        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093308        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093383        -1182.348    -0.333
   5   2p1/2 -1/2   1   6      -4.01329000        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093458         1182.487     0.333
   5   2p1/2  1/2   1   3      -4.01328924         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093534         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857322     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856185      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139589      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136045       154128.740     0.999
                                                      0.139    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401294       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400202        -8615.847    -0.333
   6   2p1/2 -1/2   1   5     -31.71697985       -45066.470     0.332
   6   2p3/2  1/2  -2   3     -31.29399110         8614.727     0.333
   6   2p1/2  1/2   1   3     -31.71699066        45067.568    -0.332
   6   2p3/2  3/2  -2   2     -31.29398017        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214578        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837538        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833458         -993.783    -0.331
   6   3p1/2 -1/2   1   5      -1.70656579        -5199.718     0.331
   6   3p3/2  1/2  -2   3      -1.65829386          989.560     0.335
   6   3p1/2  1/2   1   3      -1.70660636         5203.908    -0.335
   6   3p3/2  3/2  -2   3      -1.65825320         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.259
                                      (S)             0.261
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611333     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610615      2023733.606     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187569      -180159.269    -0.998
   7   2s1/2  1/2  -1   3     -43.01230011       180156.889     0.998
                                                     -2.380     0.000

   7   2p3/2 -3/2  -2   9     -35.61590787       -30276.170    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601794       -10086.625    -0.333
   7   2p1/2 -1/2   1   5     -36.13641623       -53018.394     0.332
   7   2p3/2  1/2  -2   3     -35.61612805        10097.363     0.332
   7   2p1/2  1/2   1   3     -36.13630850        53008.066    -0.331
   7   2p3/2  3/2  -2   3     -35.61623822        30275.766     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95407768       -25415.287    -1.000
   7   3s1/2  1/2  -1   3      -3.95516648        25416.117     1.000
                                                      0.830    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518410        -3605.870    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553291        -1185.001    -0.348
   7   3p1/2 -1/2   1   5      -2.09746211        -6350.681     0.348
   7   3p3/2  1/2  -2   3      -2.03588572         1219.855     0.318
   7   3p1/2  1/2   1   3      -2.09710802         6315.623    -0.318
   7   3p3/2  3/2  -2   3      -2.03624265         3606.077     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.563
                                      (S)            -1.571
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000203

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030355     -2312162.973    -0.990
   8   1s1/2  1/2  -1   2    -430.22033528      2312161.907     0.990
                                                     -1.065     0.000

   8   2s1/2 -1/2  -1   7     -48.06141047      -209128.593    -0.998
   8   2s1/2  1/2  -1   3     -48.06794885       209092.192     0.998
                                                    -36.401     0.000

   8   2p3/2 -3/2  -2   9     -40.11681625       -35189.929    -0.998
   8   2p3/2 -1/2  -2   4     -40.11851450       -11650.407    -0.340
   8   2p1/2 -1/2   1   5     -40.75382025       -61959.089     0.339
   8   2p3/2  1/2  -2   3     -40.12022167        11809.385     0.326
   8   2p1/2  1/2   1   3     -40.75215086        61806.352    -0.324
   8   2p3/2  3/2  -2   3     -40.12193789        35183.781     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49503332       -29945.551    -1.000
   8   3s1/2  1/2  -1   3      -4.51036160        29961.404     1.000
                                                     15.853    -0.000

   8   3p3/2 -3/2  -2  14      -2.38753680        -4286.289    -1.000
   8   3p3/2 -1/2  -2   4      -2.39190085        -1256.980    -0.488
   8   3p1/2 -1/2   1   5      -2.47486806        -7742.699     0.488
   8   3p3/2  1/2  -2   4      -2.39678412         1731.922     0.146
   8   3p1/2  1/2   1   4      -2.46996196         7264.173    -0.146
   8   3p3/2  3/2  -2   3      -2.40243211         4289.875     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.519
                                      (S)           -21.613
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001405


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330529014
                  INT       -0.0330529014     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001846352
                  INT       -0.0001846352     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050196
                  INT        0.0000050196     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190464742
                  INT       -0.0190464742     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009333762
                  INT       -0.0009333762     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000991883
                  INT       -0.0000991883     RAT   1.0000000000
 IT   3  charge   DNS        0.0056482895
                  INT        0.0056482895     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037025957
                  INT       -0.0037025957     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000660718
                  INT        0.0000660718     RAT   1.0000000000
 IT   4  charge   DNS        0.0164951986
                  INT        0.0164951986     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036114098
                  INT       -0.0036114098     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000142463
                  INT       -0.0000142463     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706290
                  INT       -0.0332706290     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002464836
                  INT       -0.0002464836     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004769
                  INT        0.0000004769     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523852834
                  INT       -0.0523852834     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009515798
                  INT       -0.0009515798     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000140268
                  INT        0.0000140268     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486316685
                  INT       -0.0486316685     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001579008
                  INT       -0.0001579008     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000793150
                  INT       -0.0000793150     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346100810
                  INT       -0.0346100810     RAT   1.0000000000
 IT   8  spin     DNS        0.0054920141
                  INT        0.0054920141     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004290091
                  INT       -0.0004290091     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999978408
 <SCF>:     TOTDOSEF    28.9714953308  TOTDOSEFX   28.9714953308

 <CHRDNS>:  TOTNOS       8.9999978408  DQ          -0.0000021592
 <CHRDNS>:  TOTDOS      28.9714953308  TOTDOSX     28.9714953308


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000216 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69988730


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.63 s      0.01
  p    1.4789   1.5336    0.0197  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0352   0.0009  -0.00125 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0642  -0.0000  -0.00102 -0.00002    -1.65 v+c   -1.64
 E_band         1.28636498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.55 s      1.11
  p    2.5358   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5699   2.6067   -0.7356  -0.0117   0.03640 -0.00035    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6232   3.8951   -0.7447  -0.0123   0.03628 -0.00037    -2.64 v+c   -1.54
 E_band         2.22562992 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.07 s      4.71
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1275   3.5932   -0.3195  -0.0485   0.01202  0.00069     0.36 cor    4.69
  f    0.3562   0.0633    0.0071   0.0006  -0.00017  0.00001   -0.01
 sum  19.9735   4.9877   -0.3178  -0.0504   0.01201  0.00067    -4.74 v+c   -0.05
 E_band         2.87466543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.34 s      8.66
  p    2.2753   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0950   4.5978    0.2414  -0.0866  -0.01570  0.00075     0.64 cor    8.62
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8574   6.0656    0.2477  -0.0894  -0.01567  0.00073    -6.72 v+c    1.91
 E_band         3.50522370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4088   1.5386    0.0198  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8660   0.3740   -0.0124  -0.0016   0.00108 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0139  -0.0021   0.00082  0.00000     1.20 v+c    1.24
 E_band         1.26221224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.66 s      0.26
  p    1.9015   0.7294    0.0100  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3497   2.5898    0.2482  -0.0025  -0.01159  0.00007     0.03 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8090   3.9391    0.2637  -0.0045  -0.01195  0.00008    -0.60 v+c   -0.34
 E_band         2.15841543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.57
  p    1.8148   0.7871    0.0119  -0.0009  -0.00043  0.00001     0.01 ns     0.01
  d   16.3557   3.5850    0.4678   0.0164  -0.01597 -0.00051    -0.20 cor   -1.56
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7174   5.0295    0.4852   0.0150  -0.01634 -0.00050     0.58 v+c   -0.99
 E_band         2.80028121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0064   0.0021  -0.00000 -0.00000    12.28 s    -21.61
  p    1.8030   0.8184    0.0095   0.0020  -0.00038 -0.00001    -0.04 ns     0.09
  d   21.3083   4.6082    0.7424   0.2164   0.06721 -0.00320    -2.14 cor  -21.52
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6510   6.1095    0.7577   0.2202   0.06690 -0.00322    10.10 v+c  -11.42
 E_band         3.45153311 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9715   9.0000             0.0172           -0.00055
 E_band         4.88187932 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309498285996     
 <SCF>:   QEL    21.895136857912654     
 <SCF>:   QEL    22.987732997959295     
 <SCF>:   QEL    24.065618176282541     
 <SCF>:   QEL    13.014619855093736     
 <SCF>:   QEL    21.939058255097596     
 <SCF>:   QEL    23.029483689486757     
 <SCF>:   QEL    24.109518466638971     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328556

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.5103D-06     B =  9.5661D-07
     rms-error for type  2:  V =  9.1682D-06     B =  4.4710D-07
     rms-error for type  3:  V =  3.5640D-06     B =  6.6873D-06
     rms-error for type  4:  V =  1.5632D-06     B =  8.7490D-06
     rms-error for type  5:  V =  2.4260D-06     B =  2.1397D-06
     rms-error for type  6:  V =  1.4337D-06     B =  2.1800D-06
     rms-error for type  7:  V =  1.5954D-06     B =  1.2911D-06
     rms-error for type  8:  V =  1.6630D-06     B =  1.3947D-05
     iter. 103     average:  V =  9.1682D-06     B =  1.3947D-05

     execution time for last iteration        13.393 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.917E-05 0.139E-04 EF  0.69989  0.00000 D  28.971 M   0.0172  -0.0005
     ETOT      -3090.30328556    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684086
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012088     2     4    core     -
          V      7  23   2  p  1/2     -36.136362
          V      7  23   2  p  3/2     -35.616073     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035713     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220321     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064681     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752977
          Cr     8  24   2  p  3/2     -40.119378     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502698     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471773
          Cr     8  24   3  p  3/2      -2.394985     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722865      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720911       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100193       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098038        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175446        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174598        -1182.055    -0.332
   1   2p1/2 -1/2   1   5      -3.99405936        -6004.335     0.332
   1   2p3/2  1/2  -2   3      -3.96173750         1180.501     0.334
   1   2p1/2  1/2   1   3      -3.99406783         6005.888    -0.334
   1   2p3/2  3/2  -2   3      -3.96172903         3543.832     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    -355.61973260     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972542      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036169      -154129.266    -0.999
   2   2s1/2  1/2  -1   3     -38.13011776       154130.565     0.999
                                                      1.299    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319695       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313183        -8618.826    -0.332
   2   2p1/2 -1/2   1   5     -31.68606834       -45064.894     0.332
   2   2p3/2  1/2  -2   3     -31.26306674         8612.162     0.333
   2   2p1/2  1/2   1   3     -31.68613221        45071.335    -0.332
   2   2p3/2  3/2  -2   3     -31.26300166        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824391       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753451        21220.324     1.000
                                                     -0.222     0.000

   2   3p3/2 -3/2  -2  14      -1.63634398        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610847        -1001.094    -0.320
   2   3p1/2 -1/2   1   5      -1.68397100        -5174.371     0.320
   2   3p3/2  1/2  -2   3      -1.63587525          976.859     0.346
   2   3p1/2  1/2   1   3      -1.68420461         5198.660    -0.346
   2   3p3/2  3/2  -2   3      -1.63564427         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.103
                                      (S)             1.111
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000529

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933265     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932186      2023733.373     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525767      -180154.696    -0.998
   3   2s1/2  1/2  -1   3     -42.98405960       180161.265     0.998
                                                      6.569    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919919       -30275.556    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888384       -10107.437    -0.331
   3   2p1/2 -1/2   1   5     -36.10886538       -52998.666     0.330
   3   2p3/2  1/2  -2   3     -35.58856887        10076.719     0.334
   3   2p1/2  1/2   1   3     -36.10917384        53028.258    -0.333
   3   2p3/2  3/2  -2   3     -35.58825428        30276.668     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93321164       -25388.075    -1.000
   3   3s1/2  1/2  -1   3      -3.93009582        25386.040     1.000
                                                     -2.035     0.000

   3   3p3/2 -3/2  -2  14      -2.01564689        -3599.220    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459599        -1253.563    -0.288
   3   3p1/2 -1/2   1   5      -2.07507028        -6267.564     0.288
   3   3p3/2  1/2  -2   4      -2.01358050         1153.021     0.376
   3   3p1/2  1/2   1   4      -2.07608880         6368.573    -0.376
   3   3p3/2  3/2  -2   3      -2.01259705         3598.742     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.682
                                      (S)             4.707
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000930

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359579     -2312159.060    -0.990
   4   1s1/2  1/2  -1   2    -430.20357258      2312159.503     0.990
                                                      0.442    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033327      -209101.749    -0.998
   4   2s1/2  1/2  -1   3     -48.04774078       209116.133     0.998
                                                     14.384    -0.000

   4   2p3/2 -3/2  -2   9     -40.10467322       -35185.267    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399364       -11760.552    -0.330
   4   2p1/2 -1/2   1   5     -40.73691743       -61852.514     0.329
   4   2p3/2  1/2  -2   3     -40.10331549        11697.401     0.335
   4   2p1/2  1/2   1   3     -40.73758068        61913.200    -0.334
   4   2p3/2  3/2  -2   3     -40.10263875        35187.695     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49172233       -29942.377    -1.000
   4   3s1/2  1/2  -1   3      -4.48562553        29936.200     1.000
                                                     -6.177     0.000

   4   3p3/2 -3/2  -2  14      -2.38467051        -4284.951    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258932        -1532.001    -0.262
   4   3p1/2 -1/2   1   5      -2.45752229        -7457.453     0.262
   4   3p3/2  1/2  -2   4      -2.38061822         1345.181     0.399
   4   3p1/2  1/2   1   4      -2.45950229         7645.663    -0.399
   4   3p3/2  3/2  -2   3      -2.37874140         4283.560     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.611
                                      (S)             8.650
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000719

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300285      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300884       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998740       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999003        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093314        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093389        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329006        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093464         1182.487     0.333
   5   2p1/2  1/2   1   3      -4.01328930         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093539         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857337     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856203      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139597      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136057       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401303       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400212        -8615.846    -0.333
   6   2p1/2 -1/2   1   5     -31.71697996       -45066.470     0.332
   6   2p3/2  1/2  -2   3     -31.29399121         8614.728     0.333
   6   2p1/2  1/2   1   3     -31.71699076        45067.567    -0.332
   6   2p3/2  3/2  -2   2     -31.29398030        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214593        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837537        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833463         -993.780    -0.331
   6   3p1/2 -1/2   1   5      -1.70656589        -5199.721     0.331
   6   3p3/2  1/2  -2   3      -1.65829395          989.563     0.335
   6   3p1/2  1/2   1   3      -1.70660640         5203.906    -0.335
   6   3p3/2  3/2  -2   3      -1.65825335         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611354     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610637      2023733.606     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187617      -180159.267    -0.998
   7   2s1/2  1/2  -1   3     -43.01229992       180156.891     0.998
                                                     -2.376     0.000

   7   2p3/2 -3/2  -2   9     -35.61590828       -30276.170    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601818       -10086.634    -0.333
   7   2p1/2 -1/2   1   5     -36.13641630       -53018.386     0.332
   7   2p3/2  1/2  -2   3     -35.61612812        10097.355     0.332
   7   2p1/2  1/2   1   3     -36.13630873        53008.075    -0.331
   7   2p3/2  3/2  -2   3     -35.61623811        30275.766     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95407865       -25415.288    -1.000
   7   3s1/2  1/2  -1   3      -3.95516573        25416.117     1.000
                                                      0.829    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518504        -3605.870    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553331        -1185.027    -0.348
   7   3p1/2 -1/2   1   5      -2.09746192        -6350.655     0.348
   7   3p3/2  1/2  -2   3      -2.03588556         1219.826     0.318
   7   3p1/2  1/2   1   3      -2.09710839         6315.651    -0.318
   7   3p3/2  3/2  -2   3      -2.03624193         3606.077     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.561
                                      (S)            -1.569
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000203

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030468     -2312162.972    -0.990
   8   1s1/2  1/2  -1   2    -430.22033636      2312161.908     0.990
                                                     -1.064     0.000

   8   2s1/2 -1/2  -1   7     -48.06141652      -209128.566    -0.998
   8   2s1/2  1/2  -1   3     -48.06794488       209092.220     0.998
                                                    -36.345     0.000

   8   2p3/2 -3/2  -2   9     -40.11682123       -35189.924    -0.998
   8   2p3/2 -1/2  -2   4     -40.11851689       -11650.526    -0.340
   8   2p1/2 -1/2   1   5     -40.75381999       -61958.975     0.339
   8   2p3/2  1/2  -2   3     -40.12022144        11809.260     0.326
   8   2p1/2  1/2   1   3     -40.75215317        61806.473    -0.324
   8   2p3/2  3/2  -2   3     -40.12193502        35183.785     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49504570       -29945.565    -1.000
   8   3s1/2  1/2  -1   3      -4.51035047        29961.393     1.000
                                                     15.829    -0.000

   8   3p3/2 -3/2  -2  14      -2.38754880        -4286.292    -1.000
   8   3p3/2 -1/2  -2   4      -2.39190701        -1257.158    -0.488
   8   3p1/2 -1/2   1   5      -2.47486304        -7742.519     0.488
   8   3p3/2  1/2  -2   4      -2.39678303         1731.352     0.146
   8   3p1/2  1/2   1   4      -2.46996422         7264.746    -0.146
   8   3p3/2  3/2  -2   3      -2.40242127         4289.873     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.486
                                      (S)           -21.580
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001403


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330530132
                  INT       -0.0330530132     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001843570
                  INT       -0.0001843570     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050123
                  INT        0.0000050123     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190456900
                  INT       -0.0190456900     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009319926
                  INT       -0.0009319926     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000990400
                  INT       -0.0000990400     RAT   1.0000000000
 IT   3  charge   DNS        0.0056484458
                  INT        0.0056484458     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036969505
                  INT       -0.0036969505     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000659681
                  INT        0.0000659681     RAT   1.0000000000
 IT   4  charge   DNS        0.0164952826
                  INT        0.0164952826     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036058849
                  INT       -0.0036058849     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000142254
                  INT       -0.0000142254     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706513
                  INT       -0.0332706513     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002461124
                  INT       -0.0002461124     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004763
                  INT        0.0000004763     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523854090
                  INT       -0.0523854090     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009501476
                  INT       -0.0009501476     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000140046
                  INT        0.0000140046     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486320717
                  INT       -0.0486320717     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001577063
                  INT       -0.0001577063     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000791955
                  INT       -0.0000791955     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346116232
                  INT       -0.0346116232     RAT   1.0000000000
 IT   8  spin     DNS        0.0054835819
                  INT        0.0054835819     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004283780
                  INT       -0.0004283780     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000009662
 <SCF>:     TOTDOSEF    28.9714051091  TOTDOSEFX   28.9714051091

 <CHRDNS>:  TOTNOS       9.0000009662  DQ           0.0000009662
 <CHRDNS>:  TOTDOS      28.9714051091  TOTDOSX     28.9714051091


 *******************************************************************************

 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    0.69988726


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.63 s      0.01
  p    1.4789   1.5336    0.0197  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0352   0.0009  -0.00125 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0641  -0.0000  -0.00102 -0.00002    -1.65 v+c   -1.64
 E_band         1.28636472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.55 s      1.11
  p    2.5358   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5698   2.6067   -0.7345  -0.0117   0.03634 -0.00035    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6231   3.8951   -0.7435  -0.0123   0.03623 -0.00037    -2.64 v+c   -1.54
 E_band         2.22563021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.06 s      4.71
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1274   3.5932   -0.3191  -0.0484   0.01200  0.00069     0.36 cor    4.68
  f    0.3562   0.0633    0.0071   0.0006  -0.00017  0.00001   -0.01
 sum  19.9733   4.9877   -0.3173  -0.0503   0.01199  0.00067    -4.73 v+c   -0.05
 E_band         2.87466529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.33 s      8.65
  p    2.2753   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2410  -0.0865  -0.01567  0.00075     0.64 cor    8.61
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8572   6.0656    0.2473  -0.0893  -0.01564  0.00073    -6.70 v+c    1.91
 E_band         3.50522380 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4088   1.5386    0.0198  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0124  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0138  -0.0021   0.00082  0.00000     1.20 v+c    1.24
 E_band         1.26221209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.66 s      0.26
  p    1.9015   0.7294    0.0100  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3496   2.5898    0.2478  -0.0025  -0.01157  0.00007     0.03 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8089   3.9391    0.2633  -0.0045  -0.01193  0.00008    -0.60 v+c   -0.34
 E_band         2.15841516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.57
  p    1.8148   0.7871    0.0119  -0.0009  -0.00043  0.00001     0.01 ns     0.01
  d   16.3556   3.5850    0.4671   0.0163  -0.01595 -0.00051    -0.20 cor   -1.56
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7174   5.0295    0.4845   0.0150  -0.01631 -0.00050     0.58 v+c   -0.99
 E_band         2.80028074 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0064   0.0021  -0.00000 -0.00000    12.26 s    -21.58
  p    1.8030   0.8184    0.0095   0.0020  -0.00038 -0.00001    -0.04 ns     0.09
  d   21.3085   4.6082    0.7413   0.2161   0.06711 -0.00320    -2.14 cor  -21.49
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6512   6.1095    0.7566   0.2198   0.06680 -0.00322    10.08 v+c  -11.41
 E_band         3.45153451 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9714   9.0000             0.0171           -0.00055
 E_band         4.88187928 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309353731581     
 <SCF>:   QEL    21.895137167916776     
 <SCF>:   QEL    22.987733064033499     
 <SCF>:   QEL    24.065618199423998     
 <SCF>:   QEL    13.014619808148689     
 <SCF>:   QEL    21.939058168585571     
 <SCF>:   QEL    23.029483558150904     
 <SCF>:   QEL    24.109518907020835     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328556

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.4115D-06     B =  9.2524D-07
     rms-error for type  2:  V =  7.1445D-06     B =  4.8354D-07
     rms-error for type  3:  V =  3.0186D-06     B =  6.6360D-06
     rms-error for type  4:  V =  1.0272D-06     B =  8.7714D-06
     rms-error for type  5:  V =  2.4580D-06     B =  2.0990D-06
     rms-error for type  6:  V =  1.4937D-06     B =  2.1141D-06
     rms-error for type  7:  V =  1.3629D-06     B =  1.2896D-06
     rms-error for type  8:  V =  1.8728D-06     B =  1.4119D-05
     iter. 104     average:  V =  7.1445D-06     B =  1.4119D-05

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.714E-05 0.141E-04 EF  0.69989 -0.00000 D  28.971 M   0.0171  -0.0005
     ETOT      -3090.30328556    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994064
          Al     1  13   2  p  3/2      -3.961742     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367889     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684085
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029327     2     2    core     -
          V      3  23   2  s  1/2     -42.984659     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588727     6    10    core     -
          V      3  23   3  s  1/2      -3.931654     2    12    core     -
          V      3  23   3  p  1/2      -2.075546
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203584     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737248
          Cr     4  24   2  p  3/2     -40.103656     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769989     2     4    core     -
          Al     5  13   2  p  1/2      -4.013290
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648568     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293997     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392204     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056110     2     2    core     -
          V      7  23   2  s  1/2     -43.012088     2     4    core     -
          V      7  23   2  p  1/2     -36.136363
          V      7  23   2  p  3/2     -35.616073     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035714     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220322     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064682     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752979
          Cr     8  24   2  p  3/2     -40.119379     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502699     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471774
          Cr     8  24   3  p  3/2      -2.394986     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722877      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720928       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100204       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098054        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175457        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174611        -1182.053    -0.332
   1   2p1/2 -1/2   1   5      -3.99405951        -6004.337     0.332
   1   2p3/2  1/2  -2   3      -3.96173765         1180.503     0.334
   1   2p1/2  1/2   1   3      -3.99406796         6005.886    -0.334
   1   2p3/2  3/2  -2   3      -3.96172921         3543.832     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    -355.61973256     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972540      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036133      -154129.268    -0.999
   2   2s1/2  1/2  -1   3     -38.13011797       154130.564     0.999
                                                      1.296    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319665       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313168        -8618.818    -0.332
   2   2p1/2 -1/2   1   5     -31.68606835       -45064.901     0.332
   2   2p3/2  1/2  -2   3     -31.26306674         8612.170     0.333
   2   2p1/2  1/2   1   3     -31.68613206        45071.327    -0.332
   2   2p3/2  3/2  -2   3     -31.26300182        25846.585     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824292       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753519        21220.325     1.000
                                                     -0.221     0.000

   2   3p3/2 -3/2  -2  14      -1.63634300        -2966.190    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610804        -1001.064    -0.320
   2   3p1/2 -1/2   1   5      -1.68397111        -5174.401     0.320
   2   3p3/2  1/2  -2   3      -1.63587538          976.886     0.346
   2   3p1/2  1/2   1   3      -1.68420416         5198.632    -0.346
   2   3p3/2  3/2  -2   3      -1.63564494         2966.132     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.100
                                      (S)             1.109
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000528

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933283     -2023733.200    -0.991
   3   1s1/2  1/2  -1   2    -392.02932207      2023733.373     0.991
                                                      0.173    -0.000

   3   2s1/2 -1/2  -1   7     -42.98525648      -180154.703    -0.998
   3   2s1/2  1/2  -1   3     -42.98406117       180161.258     0.998
                                                      6.554    -0.000

   3   2p3/2 -3/2  -2   9     -35.58919830       -30275.557    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888368       -10107.402    -0.331
   3   2p1/2 -1/2   1   5     -36.10886593       -52998.700     0.330
   3   2p3/2  1/2  -2   3     -35.58856943        10076.754     0.334
   3   2p1/2  1/2   1   3     -36.10917368        53028.224    -0.333
   3   2p3/2  3/2  -2   3     -35.58825556        30276.666     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93320818       -25388.073    -1.000
   3   3s1/2  1/2  -1   3      -3.93009952        25386.043     1.000
                                                     -2.031     0.000

   3   3p3/2 -3/2  -2  14      -2.01564349        -3599.219    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459509        -1253.431    -0.288
   3   3p1/2 -1/2   1   5      -2.07507140        -6267.697     0.288
   3   3p3/2  1/2  -2   4      -2.01358192         1153.120     0.376
   3   3p1/2  1/2   1   4      -2.07608758         6368.474    -0.376
   3   3p3/2  3/2  -2   3      -2.01260066         3598.742     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.671
                                      (S)             4.697
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000927

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359607     -2312159.061    -0.990
   4   1s1/2  1/2  -1   2    -430.20357291      2312159.502     0.990
                                                      0.441    -0.000

   4   2s1/2 -1/2  -1   7     -48.05033041      -209101.767    -0.998
   4   2s1/2  1/2  -1   3     -48.04774423       209116.116     0.998
                                                     14.349    -0.000

   4   2p3/2 -3/2  -2   9     -40.10467104       -35185.270    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399312       -11760.474    -0.330
   4   2p1/2 -1/2   1   5     -40.73691853       -61852.589     0.329
   4   2p3/2  1/2  -2   3     -40.10331662        11697.477     0.335
   4   2p1/2  1/2   1   3     -40.73758016        61913.127    -0.334
   4   2p3/2  3/2  -2   3     -40.10264152        35187.692     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49171508       -29942.370    -1.000
   4   3s1/2  1/2  -1   3      -4.48563312        29936.208     1.000
                                                     -6.162     0.000

   4   3p3/2 -3/2  -2  14      -2.38466345        -4284.950    -1.000
   4   3p3/2 -1/2  -2   4      -2.38258759        -1531.722    -0.262
   4   3p1/2 -1/2   1   5      -2.45752434        -7457.734     0.262
   4   3p3/2  1/2  -2   4      -2.38062125         1345.359     0.399
   4   3p1/2  1/2   1   4      -2.45949955         7645.484    -0.399
   4   3p3/2  3/2  -2   3      -2.37874876         4283.562     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      8.590
                                      (S)             8.629
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000718

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300296      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300893       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998749       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76999012        23351.217     1.000
                                                      0.022    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093324        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093399        -1182.349    -0.333
   5   2p1/2 -1/2   1   6      -4.01329016        -6010.922     0.333
   5   2p3/2  1/2  -2   3      -3.98093474         1182.487     0.333
   5   2p1/2  1/2   1   3      -4.01328939         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093548         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857351     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856219      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139607      -154128.602    -0.999
   6   2s1/2  1/2  -1   2     -38.16136074       154128.740     0.999
                                                      0.138    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401313       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400224        -8615.845    -0.333
   6   2p1/2 -1/2   1   5     -31.71698011       -45066.472     0.332
   6   2p3/2  1/2  -2   3     -31.29399136         8614.729     0.333
   6   2p1/2  1/2   1   3     -31.71699089        45067.566    -0.332
   6   2p3/2  3/2  -2   2     -31.29398047        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214616        21258.631     1.000
                                                      0.071    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837536        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833470         -993.776    -0.331
   6   3p1/2 -1/2   1   5      -1.70656605        -5199.725     0.331
   6   3p3/2  1/2  -2   3      -1.65829411          989.567     0.335
   6   3p1/2  1/2   1   3      -1.70660648         5203.901    -0.335
   6   3p3/2  3/2  -2   3      -1.65825359         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.258
                                      (S)             0.260
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000220

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611372     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05610657      2023733.606     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187687      -180159.264    -0.998
   7   2s1/2  1/2  -1   3     -43.01229959       180156.894     0.998
                                                     -2.370     0.000

   7   2p3/2 -3/2  -2   9     -35.61590886       -30276.169    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601849       -10086.647    -0.333
   7   2p1/2 -1/2   1   5     -36.13641635       -53018.374     0.332
   7   2p3/2  1/2  -2   3     -35.61612817        10097.342     0.332
   7   2p1/2  1/2   1   3     -36.13630905        53008.087    -0.331
   7   2p3/2  3/2  -2   3     -35.61623789        30275.766     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95408014       -25415.289    -1.000
   7   3s1/2  1/2  -1   3      -3.95516459        25416.116     1.000
                                                      0.827    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518649        -3605.870    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553393        -1185.067    -0.348
   7   3p1/2 -1/2   1   5      -2.09746165        -6350.615     0.348
   7   3p3/2  1/2  -2   3      -2.03588533         1219.782     0.318
   7   3p1/2  1/2   1   3      -2.09710898         6315.696    -0.318
   7   3p3/2  3/2  -2   3      -2.03624082         3606.077     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.557
                                      (S)            -1.565
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000202

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030610     -2312162.970    -0.990
   8   1s1/2  1/2  -1   2    -430.22033770      2312161.909     0.990
                                                     -1.061     0.000

   8   2s1/2 -1/2  -1   7     -48.06142578      -209128.522    -0.998
   8   2s1/2  1/2  -1   3     -48.06793864       209092.263     0.998
                                                    -36.259     0.000

   8   2p3/2 -3/2  -2   9     -40.11682879       -35189.917    -0.998
   8   2p3/2 -1/2  -2   4     -40.11852045       -11650.710    -0.340
   8   2p1/2 -1/2   1   5     -40.75381947       -61958.799     0.339
   8   2p3/2  1/2  -2   3     -40.12022096        11809.067     0.326
   8   2p1/2  1/2   1   3     -40.75215660        61806.658    -0.324
   8   2p3/2  3/2  -2   3     -40.12193045        35183.793     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49506484       -29945.586    -1.000
   8   3s1/2  1/2  -1   3      -4.51033326        29961.377     1.000
                                                     15.791    -0.000

   8   3p3/2 -3/2  -2  14      -2.38756735        -4286.297    -1.000
   8   3p3/2 -1/2  -2   4      -2.39191652        -1257.435    -0.488
   8   3p1/2 -1/2   1   5      -2.47485529        -7742.239     0.487
   8   3p3/2  1/2  -2   4      -2.39678134         1730.473     0.147
   8   3p1/2  1/2   1   4      -2.46996773         7265.630    -0.146
   8   3p3/2  3/2  -2   3      -2.40240450         4289.869     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.435
                                      (S)           -21.529
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001400


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330531456
                  INT       -0.0330531456     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001839288
                  INT       -0.0001839288     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050010
                  INT        0.0000050010     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190446908
                  INT       -0.0190446908     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009298375
                  INT       -0.0009298375     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000988113
                  INT       -0.0000988113     RAT   1.0000000000
 IT   3  charge   DNS        0.0056486605
                  INT        0.0056486605     RAT   1.0000000000
 IT   3  spin     DNS       -0.0036882504
                  INT       -0.0036882504     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000658094
                  INT        0.0000658094     RAT   1.0000000000
 IT   4  charge   DNS        0.0164955399
                  INT        0.0164955399     RAT   1.0000000000
 IT   4  spin     DNS       -0.0035973605
                  INT       -0.0035973605     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000141917
                  INT       -0.0000141917     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332706658
                  INT       -0.0332706658     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002455387
                  INT       -0.0002455387     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004752
                  INT        0.0000004752     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523855343
                  INT       -0.0523855343     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009479424
                  INT       -0.0009479424     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000139712
                  INT        0.0000139712     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486325698
                  INT       -0.0486325698     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001574121
                  INT       -0.0001574121     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000790094
                  INT       -0.0000790094     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346138459
                  INT       -0.0346138459     RAT   1.0000000000
 IT   8  spin     DNS        0.0054705481
                  INT        0.0054705481     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004274001
                  INT       -0.0004274001     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000016537
 <SCF>:     TOTDOSEF    28.9713173449  TOTDOSEFX   28.9713173449

 <CHRDNS>:  TOTNOS       9.0000016537  DQ           0.0000016537
 <CHRDNS>:  TOTDOS      28.9713173449  TOTDOSX     28.9713173449


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000165 els.
 E_F CORRECTION     -0.00000006
 NEW FERMI ENERGY    0.69988720


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0016  -0.0005  -0.00000  0.00000    -1.62 s      0.01
  p    1.4789   1.5336    0.0196  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0351   0.0009  -0.00124 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0639  -0.0000  -0.00101 -0.00002    -1.64 v+c   -1.64
 E_band         1.28636431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1487   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.54 s      1.11
  p    2.5358   0.6582   -0.0173  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5696   2.6067   -0.7328  -0.0116   0.03626 -0.00035    -0.04 cor    1.10
  f    0.3688   0.0666    0.0072   0.0006  -0.00016  0.00002   -0.01
 sum  20.6230   3.8951   -0.7418  -0.0123   0.03615 -0.00037    -2.63 v+c   -1.53
 E_band         2.22563041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.05 s      4.70
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1273   3.5932   -0.3183  -0.0483   0.01198  0.00069     0.36 cor    4.67
  f    0.3562   0.0633    0.0071   0.0005  -0.00017  0.00001   -0.01
 sum  19.9732   4.9877   -0.3165  -0.0502   0.01196  0.00067    -4.72 v+c   -0.05
 E_band         2.87466496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1432   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.32 s      8.63
  p    2.2752   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2404  -0.0863  -0.01563  0.00074     0.64 cor    8.59
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8571   6.0656    0.2467  -0.0891  -0.01560  0.00073    -6.69 v+c    1.90
 E_band         3.50522398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.17 s      0.04
  p    1.4088   1.5386    0.0197  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8659   0.3740   -0.0123  -0.0016   0.00107 -0.00001     0.01 cor    0.04
  f    0.3207   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0138  -0.0021   0.00082  0.00000     1.20 v+c    1.24
 E_band         1.26221184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.65 s      0.26
  p    1.9015   0.7294    0.0100  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3496   2.5898    0.2472  -0.0025  -0.01155  0.00007     0.02 cor    0.26
  f    0.3504   0.0690   -0.0007  -0.0005   0.00006 -0.00000    0.01
 sum  13.8089   3.9391    0.2627  -0.0045  -0.01191  0.00008    -0.60 v+c   -0.34
 E_band         2.15841475 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0063   0.0001  -0.00000 -0.00000     0.75 s     -1.57
  p    1.8148   0.7871    0.0119  -0.0009  -0.00042  0.00001     0.01 ns     0.01
  d   16.3555   3.5850    0.4660   0.0163  -0.01591 -0.00051    -0.20 cor   -1.56
  f    0.3363   0.0659   -0.0008  -0.0004   0.00006 -0.00000    0.01
 sum  18.7173   5.0295    0.4834   0.0150  -0.01627 -0.00050     0.57 v+c   -0.98
 E_band         2.80028005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0064   0.0021  -0.00000 -0.00000    12.23 s    -21.53
  p    1.8030   0.8184    0.0095   0.0020  -0.00037 -0.00001    -0.04 ns     0.09
  d   21.3087   4.6082    0.7396   0.2156   0.06695 -0.00319    -2.14 cor  -21.44
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6515   6.1095    0.7549   0.2193   0.06664 -0.00321    10.06 v+c  -11.38
 E_band         3.45153663 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9713   9.0000             0.0171           -0.00054
 E_band         4.88187919 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309161156750     
 <SCF>:   QEL    21.895137270017646     
 <SCF>:   QEL    22.987733036130038     
 <SCF>:   QEL    24.065618320490525     
 <SCF>:   QEL    13.014619703853157     
 <SCF>:   QEL    21.939058046945483     
 <SCF>:   QEL    23.029483431448519     
 <SCF>:   QEL    24.109519548223503     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328555

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.5715D-06     B =  9.0174D-07
     rms-error for type  2:  V =  8.2658D-06     B =  5.0345D-07
     rms-error for type  3:  V =  3.4366D-06     B =  6.3526D-06
     rms-error for type  4:  V =  1.1346D-06     B =  8.8888D-06
     rms-error for type  5:  V =  2.4346D-06     B =  2.0549D-06
     rms-error for type  6:  V =  1.5966D-06     B =  2.0528D-06
     rms-error for type  7:  V =  1.7364D-06     B =  1.2866D-06
     rms-error for type  8:  V =  1.5467D-06     B =  1.4372D-05
     iter. 105     average:  V =  8.2658D-06     B =  1.4372D-05

     execution time for last iteration        13.386 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.827E-05 0.144E-04 EF  0.69989 -0.00000 D  28.971 M   0.0171  -0.0005
     ETOT      -3090.30328555    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387218     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994063
          Al     1  13   2  p  3/2      -3.961741     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367890     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684086
          Ti     2  22   3  p  3/2      -1.635995     6    18    core     -

          V      3  23   1  s  1/2    -392.029325     2     2    core     -
          V      3  23   2  s  1/2     -42.984657     2     4    core     -
          V      3  23   2  p  1/2     -36.109018
          V      3  23   2  p  3/2     -35.588725     6    10    core     -
          V      3  23   3  s  1/2      -3.931653     2    12    core     -
          V      3  23   3  p  1/2      -2.075545
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203581     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049035     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737245
          Cr     4  24   2  p  3/2     -40.103654     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458409
          Cr     4  24   3  p  3/2      -2.381705     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648566     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161377     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716984
          Ti     6  22   2  p  3/2     -31.293996     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056108     2     2    core     -
          V      7  23   2  s  1/2     -43.012087     2     4    core     -
          V      7  23   2  p  1/2     -36.136361
          V      7  23   2  p  3/2     -35.616072     6    10    core     -
          V      7  23   3  s  1/2      -3.954621     2    12    core     -
          V      7  23   3  p  1/2      -2.097280
          V      7  23   3  p  3/2      -2.035713     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220312     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064673     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752969
          Cr     8  24   2  p  3/2     -40.119370     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502693     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471769
          Cr     8  24   3  p  3/2      -2.394980     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722815      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720839       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100147       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097968        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175401        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174544        -1182.064    -0.332
   1   2p1/2 -1/2   1   5      -3.99405872        -6004.326     0.332
   1   2p3/2  1/2  -2   3      -3.96173687         1180.492     0.334
   1   2p1/2  1/2   1   3      -3.99406729         6005.896    -0.334
   1   2p3/2  3/2  -2   3      -3.96172830         3543.832     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    -355.61973139     -1761355.536    -0.992
   2   1s1/2  1/2  -1   2    -355.61972414      1761355.570     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036300      -154129.256    -0.999
   2   2s1/2  1/2  -1   3     -38.13011615       154130.571     0.999
                                                      1.315    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319784       -25846.363    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313195        -8618.866    -0.332
   2   2p1/2 -1/2   1   5     -31.68606768       -45064.854     0.332
   2   2p3/2  1/2  -2   3     -31.26306608         8612.122     0.333
   2   2p1/2  1/2   1   3     -31.68613231        45071.372    -0.332
   2   2p3/2  3/2  -2   3     -31.26300022        25846.586     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824889       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753098        21220.321     1.000
                                                     -0.224     0.000

   2   3p3/2 -3/2  -2  14      -1.63634892        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611056        -1001.246    -0.320
   2   3p1/2 -1/2   1   5      -1.68397040        -5174.219     0.320
   2   3p3/2  1/2  -2   3      -1.63587455          976.720     0.346
   2   3p1/2  1/2   1   3      -1.68420681         5198.799    -0.346
   2   3p3/2  3/2  -2   3      -1.63564083         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.116
                                      (S)             1.124
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000535

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933037     -2023733.198    -0.991
   3   1s1/2  1/2  -1   2    -392.02931946      2023733.373     0.991
                                                      0.175    -0.000

   3   2s1/2 -1/2  -1   7     -42.98526317      -180154.656    -0.998
   3   2s1/2  1/2  -1   3     -42.98405120       180161.301     0.998
                                                      6.646    -0.000

   3   2p3/2 -3/2  -2   9     -35.58920312       -30275.549    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888411       -10107.616    -0.331
   3   2p1/2 -1/2   1   5     -36.10886204       -52998.493     0.330
   3   2p3/2  1/2  -2   3     -35.58856549        10076.542     0.334
   3   2p1/2  1/2   1   3     -36.10917408        53028.428    -0.333
   3   2p3/2  3/2  -2   3     -35.58824725        30276.674     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93322916       -25388.085    -1.000
   3   3s1/2  1/2  -1   3      -3.93007717        25386.026     1.000
                                                     -2.059     0.000

   3   3p3/2 -3/2  -2  14      -2.01566407        -3599.222    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460057        -1254.232    -0.287
   3   3p1/2 -1/2   1   5      -2.07506465        -6266.891     0.287
   3   3p3/2  1/2  -2   4      -2.01357331         1152.520     0.377
   3   3p1/2  1/2   1   4      -2.07609496         6369.075    -0.377
   3   3p3/2  3/2  -2   3      -2.01257884         3598.738     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.736
                                      (S)             4.762
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000940

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359234     -2312159.056    -0.990
   4   1s1/2  1/2  -1   2    -430.20356886      2312159.503     0.990
                                                      0.447    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034611      -209101.663    -0.998
   4   2s1/2  1/2  -1   3     -48.04772367       209116.214     0.998
                                                     14.550    -0.000

   4   2p3/2 -3/2  -2   9     -40.10468267       -35185.252    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399523       -11760.920    -0.330
   4   2p1/2 -1/2   1   5     -40.73691132       -61852.159     0.329
   4   2p3/2  1/2  -2   3     -40.10330924        11697.039     0.335
   4   2p1/2  1/2   1   3     -40.73758223        61913.546    -0.334
   4   2p3/2  3/2  -2   3     -40.10262469        35187.708     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49175676       -29942.409    -1.000
   4   3s1/2  1/2  -1   3      -4.48558952        29936.161     1.000
                                                     -6.248     0.000

   4   3p3/2 -3/2  -2  14      -2.38470404        -4284.959    -1.000
   4   3p3/2 -1/2  -2   4      -2.38259755        -1533.329    -0.261
   4   3p1/2 -1/2   1   5      -2.45751255        -7456.116     0.261
   4   3p3/2  1/2  -2   4      -2.38060379         1344.340     0.400
   4   3p1/2  1/2   1   4      -2.45951530         7646.510    -0.400
   4   3p3/2  3/2  -2   3      -2.37870642         4283.551     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.710
                                      (S)             8.749
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000728

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300254      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300860       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998699       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998966        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093273        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093349        -1182.348    -0.333
   5   2p1/2 -1/2   1   6      -4.01328967        -6010.923     0.333
   5   2p3/2  1/2  -2   3      -3.98093425         1182.488     0.333
   5   2p1/2  1/2   1   3      -4.01328890         6010.778    -0.333
   5   2p3/2  3/2  -2   2      -3.98093502         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857192     -1761353.641    -0.992
   6   1s1/2  1/2  -1   2    -355.64856045      1761353.692     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139530      -154128.600    -0.999
   6   2s1/2  1/2  -1   2     -38.16135957       154128.739     0.999
                                                      0.140    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401227       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400126        -8615.851    -0.333
   6   2p1/2 -1/2   1   5     -31.71697900       -45066.465     0.332
   6   2p3/2  1/2  -2   3     -31.29399025         8614.722     0.333
   6   2p1/2  1/2   1   3     -31.71698990        45067.572    -0.332
   6   2p3/2  3/2  -2   2     -31.29397924        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.559    -1.000
   6   3s1/2  1/2  -1   3      -3.39214484        21258.631     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837542        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833428         -993.801    -0.331
   6   3p1/2 -1/2   1   5      -1.70656516        -5199.700     0.331
   6   3p3/2  1/2  -2   3      -1.65829322          989.542     0.335
   6   3p1/2  1/2   1   3      -1.70660606         5203.925    -0.335
   6   3p3/2  3/2  -2   3      -1.65825222         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.261
                                      (S)             0.263
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000223

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611180     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610456      2023733.605     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187262      -180159.280    -0.998
   7   2s1/2  1/2  -1   3     -43.01230132       180156.876     0.998
                                                     -2.404     0.000

   7   2p3/2 -3/2  -2   9     -35.61590520       -30276.172    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601638       -10086.571    -0.333
   7   2p1/2 -1/2   1   5     -36.13641577       -53018.446     0.332
   7   2p3/2  1/2  -2   3     -35.61612761        10097.417     0.332
   7   2p1/2  1/2   1   3     -36.13630695        53008.014    -0.331
   7   2p3/2  3/2  -2   3     -35.61623889        30275.763     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95407148       -25415.283    -1.000
   7   3s1/2  1/2  -1   3      -3.95517128        25416.121     1.000
                                                      0.838    -0.000

   7   3p3/2 -3/2  -2  14      -2.03517805        -3605.869    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553035        -1184.833    -0.349
   7   3p1/2 -1/2   1   5      -2.09746328        -6350.850     0.348
   7   3p3/2  1/2  -2   3      -2.03588672         1220.040     0.318
   7   3p1/2  1/2   1   3      -2.09710562         6315.436    -0.317
   7   3p3/2  3/2  -2   3      -2.03624730         3606.078     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.579
                                      (S)            -1.587
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000205

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22029585     -2312162.977    -0.990
   8   1s1/2  1/2  -1   2    -430.22032789      2312161.901     0.990
                                                     -1.076     0.000

   8   2s1/2 -1/2  -1   7     -48.06137154      -209128.770    -0.998
   8   2s1/2  1/2  -1   3     -48.06797412       209092.011     0.998
                                                    -36.759     0.000

   8   2p3/2 -3/2  -2   9     -40.11678418       -35189.958    -0.998
   8   2p3/2 -1/2  -2   4     -40.11849902       -11649.645    -0.340
   8   2p1/2 -1/2   1   5     -40.75382169       -61959.820     0.339
   8   2p3/2  1/2  -2   3     -40.12022295        11810.184     0.325
   8   2p1/2  1/2   1   3     -40.75213591        61805.583    -0.324
   8   2p3/2  3/2  -2   3     -40.12195611        35183.750     0.998
                                                      0.094     0.000

   8   3s1/2 -1/2  -1  11      -4.49495404       -29945.461    -1.000
   8   3s1/2  1/2  -1   3      -4.51043284        29961.470     1.000
                                                     16.009    -0.000

   8   3p3/2 -3/2  -2  14      -2.38745994        -4286.269    -1.000
   8   3p3/2 -1/2  -2   4      -2.39186134        -1255.842    -0.490
   8   3p1/2 -1/2   1   5      -2.47490020        -7743.850     0.489
   8   3p3/2  1/2  -2   4      -2.39679096         1735.574     0.144
   8   3p1/2  1/2   1   4      -2.46994751         7260.498    -0.144
   8   3p3/2  3/2  -2   3      -2.40250153         4289.890     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.731
                                      (S)           -21.826
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001418


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330523093
                  INT       -0.0330523093     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001864143
                  INT       -0.0001864143     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050662
                  INT        0.0000050662     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190508172
                  INT       -0.0190508172     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009423888
                  INT       -0.0009423888     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001001290
                  INT       -0.0001001290     RAT   1.0000000000
 IT   3  charge   DNS        0.0056473834
                  INT        0.0056473834     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037389545
                  INT       -0.0037389545     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000667458
                  INT        0.0000667458     RAT   1.0000000000
 IT   4  charge   DNS        0.0164942681
                  INT        0.0164942681     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036468154
                  INT       -0.0036468154     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000143738
                  INT       -0.0000143738     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332705479
                  INT       -0.0332705479     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002488697
                  INT       -0.0002488697     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004802
                  INT        0.0000004802     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523846914
                  INT       -0.0523846914     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009607821
                  INT       -0.0009607821     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000141694
                  INT        0.0000141694     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486294700
                  INT       -0.0486294700     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001591255
                  INT       -0.0001591255     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000800826
                  INT       -0.0000800826     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346006414
                  INT       -0.0346006414     RAT   1.0000000000
 IT   8  spin     DNS        0.0055460860
                  INT        0.0055460860     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004330542
                  INT       -0.0004330542     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999912356
 <SCF>:     TOTDOSEF    28.9719072190  TOTDOSEFX   28.9719072190

 <CHRDNS>:  TOTNOS       8.9999912356  DQ          -0.0000087644
 <CHRDNS>:  TOTDOS      28.9719072190  TOTDOSX     28.9719072190


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000876 els.
 E_F CORRECTION      0.00000030
 NEW FERMI ENERGY    0.69988751


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0017  -0.0005  -0.00000  0.00000    -1.65 s      0.01
  p    1.4789   1.5336    0.0199  -0.0010   0.00050 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0356   0.0009  -0.00126 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0077   0.0007  -0.00026  0.00001   -0.01
 sum   3.3669   2.9643    0.0648  -0.0000  -0.00103 -0.00002    -1.67 v+c   -1.66
 E_band         1.28636665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.58 s      1.12
  p    2.5359   0.6582   -0.0175  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5705   2.6067   -0.7428  -0.0118   0.03675 -0.00035    -0.04 cor    1.12
  f    0.3688   0.0666    0.0073   0.0006  -0.00016  0.00002   -0.01
 sum  20.6239   3.8951   -0.7519  -0.0124   0.03664 -0.00038    -2.67 v+c   -1.55
 E_band         2.22562903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.12 s      4.76
  p    2.3458   0.7245   -0.0067  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1282   3.5932   -0.3226  -0.0490   0.01213  0.00070     0.36 cor    4.74
  f    0.3562   0.0633    0.0072   0.0006  -0.00018  0.00001   -0.01
 sum  19.9742   4.9877   -0.3209  -0.0509   0.01212  0.00068    -4.79 v+c   -0.05
 E_band         2.87466671 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.42 s      8.75
  p    2.2754   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0954   4.5978    0.2438  -0.0875  -0.01586  0.00075     0.65 cor    8.71
  f    0.3438   0.0604    0.0070   0.0005  -0.00017  0.00001   -0.01
 sum  17.8578   6.0656    0.2502  -0.0903  -0.01583  0.00074    -6.78 v+c    1.93
 E_band         3.50522283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0077   0.0003  -0.00000 -0.00000     1.19 s      0.04
  p    1.4089   1.5386    0.0200  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8660   0.3740   -0.0125  -0.0016   0.00109 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8365   3.0146    0.0140  -0.0021   0.00083  0.00000     1.22 v+c    1.26
 E_band         1.26221323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0063  -0.0002  -0.00000  0.00000    -0.66 s      0.26
  p    1.9016   0.7294    0.0101  -0.0014  -0.00043  0.00001     0.02 ns    -0.00
  d   11.3500   2.5898    0.2507  -0.0025  -0.01170  0.00007     0.03 cor    0.26
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8094   3.9391    0.2663  -0.0046  -0.01207  0.00008    -0.61 v+c   -0.35
 E_band         2.15841709 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0064   0.0001  -0.00000 -0.00000     0.76 s     -1.59
  p    1.8149   0.7871    0.0121  -0.0010  -0.00043  0.00001     0.01 ns     0.01
  d   16.3560   3.5850    0.4724   0.0165  -0.01612 -0.00051    -0.20 cor   -1.58
  f    0.3364   0.0659   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  18.7179   5.0295    0.4900   0.0152  -0.01649 -0.00051     0.58 v+c   -1.00
 E_band         2.80028403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0065   0.0021  -0.00000 -0.00000    12.40 s    -21.83
  p    1.8030   0.8184    0.0096   0.0021  -0.00038 -0.00001    -0.04 ns     0.09
  d   21.3071   4.6082    0.7495   0.2185   0.06788 -0.00323    -2.16 cor  -21.73
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6500   6.1095    0.7650   0.2223   0.06756 -0.00325    10.20 v+c  -11.53
 E_band         3.45152406 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9719   9.0000             0.0173           -0.00055
 E_band         4.88187955 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964310354855980     
 <SCF>:   QEL    21.895136484870367     
 <SCF>:   QEL    22.987733189062300     
 <SCF>:   QEL    24.065617613891824     
 <SCF>:   QEL    13.014620238244815     
 <SCF>:   QEL    21.939058791536581     
 <SCF>:   QEL    23.029484262488591     
 <SCF>:   QEL    24.109515571090046     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328559

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  1.5785D-06     B =  1.1010D-06
     rms-error for type  2:  V =  3.2859D-06     B =  1.1767D-06
     rms-error for type  3:  V =  9.1896D-07     B =  5.9123D-06
     rms-error for type  4:  V =  9.3137D-07     B =  8.4843D-06
     rms-error for type  5:  V =  1.8226D-06     B =  2.2516D-06
     rms-error for type  6:  V =  6.5700D-07     B =  2.6249D-06
     rms-error for type  7:  V =  8.4509D-07     B =  1.2747D-06
     rms-error for type  8:  V =  9.1397D-07     B =  1.3211D-05
     iter. 106     average:  V =  3.2859D-06     B =  1.3211D-05

     execution time for last iteration        13.384 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.329E-05 0.132E-04 EF  0.69989  0.00000 D  28.972 M   0.0173  -0.0006
     ETOT      -3090.30328559    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.029322     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109015
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203576     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737242
          Cr     4  24   2  p  3/2     -40.103650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136359
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097278
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220296     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064656     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752953
          Cr     8  24   2  p  3/2     -40.119354     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502683     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471759
          Cr     8  24   3  p  3/2      -2.394971     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722692      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720668       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100036       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097803        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175293        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174415        -1182.083    -0.332
   1   2p1/2 -1/2   1   5      -3.99405723        -6004.307     0.332
   1   2p3/2  1/2  -2   3      -3.96173537         1180.473     0.334
   1   2p1/2  1/2   1   3      -3.99406601         6005.916    -0.334
   1   2p3/2  3/2  -2   3      -3.96172660         3543.832     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    -355.61973119     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972378      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036675      -154129.238    -0.999
   2   2s1/2  1/2  -1   3     -38.13011369       154130.586     0.999
                                                      1.348    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320086       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313331        -8618.950    -0.332
   2   2p1/2 -1/2   1   5     -31.68606740       -45064.772     0.332
   2   2p3/2  1/2  -2   3     -31.26306579         8612.038     0.333
   2   2p1/2  1/2   1   3     -31.68613365        45071.453    -0.332
   2   2p3/2  3/2  -2   3     -31.26299828        25846.589     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825954       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752358        21220.317     1.000
                                                     -0.230     0.000

   2   3p3/2 -3/2  -2  14      -1.63635949        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611507        -1001.567    -0.320
   2   3p1/2 -1/2   1   5      -1.68396921        -5173.896     0.320
   2   3p3/2  1/2  -2   3      -1.63587313          976.425     0.347
   2   3p1/2  1/2   1   3      -1.68421155         5199.094    -0.346
   2   3p3/2  3/2  -2   3      -1.63563359         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.144
                                      (S)             1.153
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000549

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932749     -2023733.195    -0.991
   3   1s1/2  1/2  -1   2    -392.02931632      2023733.374     0.991
                                                      0.180    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527556      -180154.573    -0.998
   3   2s1/2  1/2  -1   3     -42.98403401       180161.381     0.998
                                                      6.808    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921230       -30275.535    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888550       -10107.997    -0.331
   3   2p1/2 -1/2   1   5     -36.10885577       -52998.125     0.330
   3   2p3/2  1/2  -2   3     -35.58855910        10076.165     0.334
   3   2p1/2  1/2   1   3     -36.10917542        53028.791    -0.333
   3   2p3/2  3/2  -2   3     -35.58823310        30276.687     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93326636       -25388.107    -1.000
   3   3s1/2  1/2  -1   3      -3.93003745        25385.998     1.000
                                                     -2.109     0.000

   3   3p3/2 -3/2  -2  14      -2.01570056        -3599.227    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461021        -1255.659    -0.286
   3   3p1/2 -1/2   1   5      -2.07505264        -6265.457     0.286
   3   3p3/2  1/2  -2   4      -2.01355795         1151.460     0.378
   3   3p1/2  1/2   1   4      -2.07610804         6370.140    -0.378
   3   3p3/2  3/2  -2   3      -2.01254004         3598.732     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.851
                                      (S)             4.878
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000963

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358804     -2312159.049    -0.990
   4   1s1/2  1/2  -1   2    -430.20356397      2312159.507     0.990
                                                      0.459    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037574      -209101.476    -0.998
   4   2s1/2  1/2  -1   3     -48.04768676       209116.396     0.998
                                                     14.920    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470502       -35185.220    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400010       -11761.738    -0.330
   4   2p1/2 -1/2   1   5     -40.73689912       -61851.371     0.329
   4   2p3/2  1/2  -2   3     -40.10329670        11696.236     0.336
   4   2p1/2  1/2   1   3     -40.73758705        61914.316    -0.335
   4   2p3/2  3/2  -2   3     -40.10259483        35187.739     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49183320       -29942.482    -1.000
   4   3s1/2  1/2  -1   3      -4.48550954        29936.075     1.000
                                                     -6.407     0.000

   4   3p3/2 -3/2  -2  14      -2.38477848        -4284.975    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261571        -1536.288    -0.259
   4   3p1/2 -1/2   1   5      -2.45749103        -7453.137     0.259
   4   3p3/2  1/2  -2   4      -2.38057168         1342.480     0.402
   4   3p1/2  1/2   1   4      -2.45954429         7648.385    -0.401
   4   3p3/2  3/2  -2   3      -2.37862876         4283.532     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.930
                                      (S)             8.971
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000746

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300144      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300766       345275.436     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998594       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998869        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093168        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093247        -1182.345    -0.333
   5   2p1/2 -1/2   1   6      -4.01328868        -6010.926     0.333
   5   2p3/2  1/2  -2   3      -3.98093325         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328787         6010.776    -0.333
   5   2p3/2  3/2  -2   2      -3.98093404         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857003     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855827      1761353.692     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139416      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135767       154128.740     0.999
                                                      0.142    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401106       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399981        -8615.864    -0.333
   6   2p1/2 -1/2   1   5     -31.71697730       -45066.452     0.332
   6   2p3/2  1/2  -2   3     -31.29398856         8614.710     0.333
   6   2p1/2  1/2   1   3     -31.71698844        45067.583    -0.332
   6   2p3/2  3/2  -2   2     -31.29397731        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226090       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214235        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837551        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833349         -993.847    -0.331
   6   3p1/2 -1/2   1   5      -1.70656348        -5199.654     0.331
   6   3p3/2  1/2  -2   3      -1.65829154          989.497     0.336
   6   3p1/2  1/2   1   3      -1.70660526         5203.970    -0.335
   6   3p3/2  3/2  -2   3      -1.65824966         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.267
                                      (S)             0.269
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000228

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610927     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610185      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186506      -180159.309    -0.998
   7   2s1/2  1/2  -1   3     -43.01230464       180156.845     0.998
                                                     -2.465     0.000

   7   2p3/2 -3/2  -2   9     -35.61589879       -30276.177    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601279       -10086.434    -0.333
   7   2p1/2 -1/2   1   5     -36.13641498       -53018.578     0.332
   7   2p3/2  1/2  -2   3     -35.61612685        10097.555     0.332
   7   2p1/2  1/2   1   3     -36.13630339        53007.881    -0.331
   7   2p3/2  3/2  -2   3     -35.61624095        30275.758     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405567       -25415.272    -1.000
   7   3s1/2  1/2  -1   3      -3.95518340        25416.131     1.000
                                                      0.859    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516264        -3605.866    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552379        -1184.409    -0.349
   7   3p1/2 -1/2   1   5      -2.09746620        -6351.276     0.349
   7   3p3/2  1/2  -2   3      -2.03588920         1220.510     0.317
   7   3p1/2  1/2   1   3      -2.09709946         6314.963    -0.317
   7   3p3/2  3/2  -2   3      -2.03625905         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.619
                                      (S)            -1.628
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000210

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22027955     -2312162.991    -0.990
   8   1s1/2  1/2  -1   2    -430.22031238      2312161.889     0.990
                                                     -1.102     0.000

   8   2s1/2 -1/2  -1   7     -48.06127324      -209129.224    -0.998
   8   2s1/2  1/2  -1   3     -48.06803959       209091.554     0.998
                                                    -37.670     0.000

   8   2p3/2 -3/2  -2   9     -40.11670363       -35190.035    -0.998
   8   2p3/2 -1/2  -2   4     -40.11846078       -11647.703    -0.340
   8   2p1/2 -1/2   1   5     -40.75382664       -61961.684     0.339
   8   2p3/2  1/2  -2   3     -40.12022746        11812.223     0.325
   8   2p1/2  1/2   1   3     -40.75209906        61803.622    -0.324
   8   2p3/2  3/2  -2   3     -40.12200385        35183.673     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49475178       -29945.234    -1.000
   8   3s1/2  1/2  -1   3      -4.51061461        29961.639     1.000
                                                     16.405    -0.000

   8   3p3/2 -3/2  -2  14      -2.38726387        -4286.218    -1.000
   8   3p3/2 -1/2  -2   4      -2.39176010        -1252.981    -0.493
   8   3p1/2 -1/2   1   5      -2.47498267        -7746.742     0.493
   8   3p3/2  1/2  -2   4      -2.39680779         1744.951     0.139
   8   3p1/2  1/2   1   4      -2.46991135         7251.063    -0.139
   8   3p3/2  3/2  -2   3      -2.40267867         4289.929     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.270
                                      (S)           -22.367
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001452


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330508723
                  INT       -0.0330508723     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001909380
                  INT       -0.0001909380     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051850
                  INT        0.0000051850     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190617317
                  INT       -0.0190617317     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009652096
                  INT       -0.0009652096     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001025356
                  INT       -0.0001025356     RAT   1.0000000000
 IT   3  charge   DNS        0.0056450075
                  INT        0.0056450075     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038310991
                  INT       -0.0038310991     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000684380
                  INT        0.0000684380     RAT   1.0000000000
 IT   4  charge   DNS        0.0164914630
                  INT        0.0164914630     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037369452
                  INT       -0.0037369452     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000147180
                  INT       -0.0000147180     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332703913
                  INT       -0.0332703913     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002549340
                  INT       -0.0002549340     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004907
                  INT        0.0000004907     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523833483
                  INT       -0.0523833483     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009841124
                  INT       -0.0009841124     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000145250
                  INT        0.0000145250     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486240670
                  INT       -0.0486240670     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001622039
                  INT       -0.0001622039     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000820453
                  INT       -0.0000820453     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345764789
                  INT       -0.0345764789     RAT   1.0000000000
 IT   8  spin     DNS        0.0056838995
                  INT        0.0056838995     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004433569
                  INT       -0.0004433569     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999833847
 <SCF>:     TOTDOSEF    28.9728719180  TOTDOSEFX   28.9728719180

 <CHRDNS>:  TOTNOS       8.9999833847  DQ          -0.0000166153
 <CHRDNS>:  TOTDOS      28.9728719180  TOTDOSX     28.9728719180


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001662 els.
 E_F CORRECTION      0.00000057
 NEW FERMI ENERGY    0.69988808


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.69 s      0.01
  p    1.4791   1.5336    0.0204  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0364   0.0009  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0079   0.0007  -0.00027  0.00001   -0.01
 sum   3.3671   2.9643    0.0664  -0.0000  -0.00105 -0.00002    -1.71 v+c   -1.70
 E_band         1.28637099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.64 s      1.15
  p    2.5361   0.6582   -0.0179  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5719   2.6067   -0.7611  -0.0121   0.03765 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0075   0.0006  -0.00017  0.00002   -0.01
 sum  20.6256   3.8951   -0.7705  -0.0127   0.03753 -0.00039    -2.73 v+c   -1.59
 E_band         2.22562558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.24 s      4.88
  p    2.3460   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1297   3.5932   -0.3307  -0.0502   0.01243  0.00072     0.37 cor    4.85
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9759   4.9877   -0.3289  -0.0521   0.01242  0.00070    -4.90 v+c   -0.05
 E_band         2.87466940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.60 s      8.97
  p    2.2756   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0963   4.5978    0.2500  -0.0897  -0.01627  0.00077     0.66 cor    8.93
  f    0.3438   0.0604    0.0071   0.0006  -0.00018  0.00001   -0.01
 sum  17.8589   6.0656    0.2566  -0.0926  -0.01624  0.00076    -6.95 v+c    1.98
 E_band         3.50522022 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0079   0.0003  -0.00000 -0.00000     1.22 s      0.04
  p    1.4090   1.5386    0.0205  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0128  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0143  -0.0022   0.00085  0.00000     1.25 v+c    1.29
 E_band         1.26221578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.68 s      0.27
  p    1.9018   0.7294    0.0104  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3507   2.5898    0.2569  -0.0026  -0.01199  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8103   3.9391    0.2729  -0.0047  -0.01236  0.00008    -0.62 v+c   -0.36
 E_band         2.15842120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0066   0.0001  -0.00000 -0.00000     0.78 s     -1.63
  p    1.8150   0.7871    0.0124  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3570   3.5850    0.4841   0.0169  -0.01651 -0.00053    -0.21 cor   -1.62
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7190   5.0295    0.5021   0.0156  -0.01689 -0.00052     0.60 v+c   -1.02
 E_band         2.80029143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0022  -0.00000 -0.00000    12.71 s    -22.37
  p    1.8032   0.8184    0.0099   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3042   4.6082    0.7675   0.2239   0.06958 -0.00331    -2.22 cor  -22.27
  f    0.3230   0.0630   -0.0006  -0.0004   0.00007 -0.00000    0.00
 sum  23.6472   6.1095    0.7834   0.2278   0.06925 -0.00333    10.45 v+c  -11.82
 E_band         3.45150255 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9729   9.0000             0.0178           -0.00056
 E_band         4.88188024 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964312539387146     
 <SCF>:   QEL    21.895133371114198     
 <SCF>:   QEL    22.987732456300805     
 <SCF>:   QEL    24.065615616475391     
 <SCF>:   QEL    13.014621112694607     
 <SCF>:   QEL    21.939059712115306     
 <SCF>:   QEL    23.029485807916949     
 <SCF>:   QEL    24.109511387005732     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328566

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.6670D-06     B =  1.6312D-06
     rms-error for type  2:  V =  9.9596D-06     B =  2.3380D-06
     rms-error for type  3:  V =  2.7470D-06     B =  7.4637D-06
     rms-error for type  4:  V =  5.5125D-06     B =  7.7510D-06
     rms-error for type  5:  V =  5.6072D-06     B =  2.7430D-06
     rms-error for type  6:  V =  8.2594D-06     B =  3.4156D-06
     rms-error for type  7:  V =  6.5433D-06     B =  1.3439D-06
     rms-error for type  8:  V =  3.2235D-05     B =  1.0484D-05
     iter. 107     average:  V =  3.2235D-05     B =  1.0484D-05

     execution time for last iteration        13.395 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.322E-04 0.105E-04 EF  0.69989  0.00000 D  28.973 M   0.0178  -0.0006
     ETOT      -3090.30328566    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.029322     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109015
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203576     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737242
          Cr     4  24   2  p  3/2     -40.103650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136359
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097278
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220296     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064656     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752953
          Cr     8  24   2  p  3/2     -40.119354     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502683     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471759
          Cr     8  24   3  p  3/2      -2.394971     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722692      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720668       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100036       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097803        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175294        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174415        -1182.083    -0.332
   1   2p1/2 -1/2   1   5      -3.99405723        -6004.307     0.332
   1   2p3/2  1/2  -2   3      -3.96173537         1180.473     0.334
   1   2p1/2  1/2   1   3      -3.99406601         6005.916    -0.334
   1   2p3/2  3/2  -2   3      -3.96172660         3543.832     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    -355.61973118     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972377      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036674      -154129.238    -0.999
   2   2s1/2  1/2  -1   3     -38.13011369       154130.586     0.999
                                                      1.348    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320085       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313331        -8618.950    -0.332
   2   2p1/2 -1/2   1   5     -31.68606740       -45064.772     0.332
   2   2p3/2  1/2  -2   3     -31.26306578         8612.038     0.333
   2   2p1/2  1/2   1   3     -31.68613365        45071.453    -0.332
   2   2p3/2  3/2  -2   3     -31.26299828        25846.589     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825953       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752359        21220.317     1.000
                                                     -0.230     0.000

   2   3p3/2 -3/2  -2  14      -1.63635948        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611507        -1001.567    -0.320
   2   3p1/2 -1/2   1   5      -1.68396921        -5173.896     0.320
   2   3p3/2  1/2  -2   3      -1.63587313          976.425     0.347
   2   3p1/2  1/2   1   3      -1.68421155         5199.094    -0.346
   2   3p3/2  3/2  -2   3      -1.63563360         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.144
                                      (S)             1.153
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000549

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932749     -2023733.195    -0.991
   3   1s1/2  1/2  -1   2    -392.02931632      2023733.374     0.991
                                                      0.180    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527555      -180154.573    -0.998
   3   2s1/2  1/2  -1   3     -42.98403401       180161.381     0.998
                                                      6.808    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921230       -30275.535    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888550       -10107.997    -0.331
   3   2p1/2 -1/2   1   5     -36.10885577       -52998.125     0.330
   3   2p3/2  1/2  -2   3     -35.58855910        10076.165     0.334
   3   2p1/2  1/2   1   3     -36.10917542        53028.790    -0.333
   3   2p3/2  3/2  -2   3     -35.58823311        30276.687     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93326634       -25388.107    -1.000
   3   3s1/2  1/2  -1   3      -3.93003747        25385.998     1.000
                                                     -2.109     0.000

   3   3p3/2 -3/2  -2  14      -2.01570055        -3599.227    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461021        -1255.659    -0.286
   3   3p1/2 -1/2   1   5      -2.07505265        -6265.458     0.286
   3   3p3/2  1/2  -2   4      -2.01355796         1151.460     0.378
   3   3p1/2  1/2   1   4      -2.07610803         6370.140    -0.378
   3   3p3/2  3/2  -2   3      -2.01254005         3598.732     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.851
                                      (S)             4.878
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000963

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358803     -2312159.049    -0.990
   4   1s1/2  1/2  -1   2    -430.20356397      2312159.507     0.990
                                                      0.458    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037572      -209101.476    -0.998
   4   2s1/2  1/2  -1   3     -48.04768679       209116.396     0.998
                                                     14.919    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470500       -35185.220    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400009       -11761.737    -0.330
   4   2p1/2 -1/2   1   5     -40.73689912       -61851.372     0.329
   4   2p3/2  1/2  -2   3     -40.10329671        11696.237     0.336
   4   2p1/2  1/2   1   3     -40.73758704        61914.315    -0.335
   4   2p3/2  3/2  -2   3     -40.10259485        35187.739     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49183313       -29942.482    -1.000
   4   3s1/2  1/2  -1   3      -4.48550961        29936.075     1.000
                                                     -6.407     0.000

   4   3p3/2 -3/2  -2  14      -2.38477841        -4284.975    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261570        -1536.285    -0.259
   4   3p1/2 -1/2   1   5      -2.45749105        -7453.140     0.259
   4   3p3/2  1/2  -2   4      -2.38057171         1342.482     0.402
   4   3p1/2  1/2   1   4      -2.45954426         7648.383    -0.401
   4   3p3/2  3/2  -2   3      -2.37862883         4283.532     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.930
                                      (S)             8.971
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000746

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300145      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300767       345275.436     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998595       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998869        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093169        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093247        -1182.345    -0.333
   5   2p1/2 -1/2   1   6      -4.01328868        -6010.926     0.333
   5   2p3/2  1/2  -2   3      -3.98093326         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328788         6010.776    -0.333
   5   2p3/2  3/2  -2   2      -3.98093404         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857003     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855827      1761353.692     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139416      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135767       154128.740     0.999
                                                      0.142    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401106       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399981        -8615.864    -0.333
   6   2p1/2 -1/2   1   5     -31.71697730       -45066.452     0.332
   6   2p3/2  1/2  -2   3     -31.29398856         8614.710     0.333
   6   2p1/2  1/2   1   3     -31.71698844        45067.583    -0.332
   6   2p3/2  3/2  -2   2     -31.29397731        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226090       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214235        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837551        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833349         -993.847    -0.331
   6   3p1/2 -1/2   1   5      -1.70656348        -5199.654     0.331
   6   3p3/2  1/2  -2   3      -1.65829154          989.497     0.336
   6   3p1/2  1/2   1   3      -1.70660526         5203.970    -0.335
   6   3p3/2  3/2  -2   3      -1.65824966         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.267
                                      (S)             0.269
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000228

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610927     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610185      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186506      -180159.309    -0.998
   7   2s1/2  1/2  -1   3     -43.01230464       180156.845     0.998
                                                     -2.465     0.000

   7   2p3/2 -3/2  -2   9     -35.61589879       -30276.177    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601280       -10086.434    -0.333
   7   2p1/2 -1/2   1   5     -36.13641498       -53018.578     0.332
   7   2p3/2  1/2  -2   3     -35.61612685        10097.555     0.332
   7   2p1/2  1/2   1   3     -36.13630340        53007.881    -0.331
   7   2p3/2  3/2  -2   3     -35.61624095        30275.758     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405568       -25415.272    -1.000
   7   3s1/2  1/2  -1   3      -3.95518339        25416.131     1.000
                                                      0.859    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516266        -3605.866    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552379        -1184.409    -0.349
   7   3p1/2 -1/2   1   5      -2.09746620        -6351.276     0.349
   7   3p3/2  1/2  -2   3      -2.03588920         1220.510     0.317
   7   3p1/2  1/2   1   3      -2.09709946         6314.964    -0.317
   7   3p3/2  3/2  -2   3      -2.03625904         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.619
                                      (S)            -1.628
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000210

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22027955     -2312162.991    -0.990
   8   1s1/2  1/2  -1   2    -430.22031238      2312161.889     0.990
                                                     -1.102     0.000

   8   2s1/2 -1/2  -1   7     -48.06127331      -209129.224    -0.998
   8   2s1/2  1/2  -1   3     -48.06803953       209091.554     0.998
                                                    -37.670     0.000

   8   2p3/2 -3/2  -2   9     -40.11670369       -35190.035    -0.998
   8   2p3/2 -1/2  -2   4     -40.11846080       -11647.704    -0.340
   8   2p1/2 -1/2   1   5     -40.75382663       -61961.683     0.339
   8   2p3/2  1/2  -2   3     -40.12022745        11812.222     0.325
   8   2p1/2  1/2   1   3     -40.75209909        61803.623    -0.324
   8   2p3/2  3/2  -2   3     -40.12200380        35183.673     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49475194       -29945.234    -1.000
   8   3s1/2  1/2  -1   3      -4.51061446        29961.639     1.000
                                                     16.405    -0.000

   8   3p3/2 -3/2  -2  14      -2.38726403        -4286.218    -1.000
   8   3p3/2 -1/2  -2   4      -2.39176018        -1252.983    -0.493
   8   3p1/2 -1/2   1   5      -2.47498260        -7746.740     0.493
   8   3p3/2  1/2  -2   4      -2.39680778         1744.943     0.139
   8   3p1/2  1/2   1   4      -2.46991137         7251.071    -0.139
   8   3p3/2  3/2  -2   3      -2.40267852         4289.928     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.270
                                      (S)           -22.367
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001452


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330510332
                  INT       -0.0330510332     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001909304
                  INT       -0.0001909304     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051852
                  INT        0.0000051852     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190609137
                  INT       -0.0190609137     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009653246
                  INT       -0.0009653246     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001025271
                  INT       -0.0001025271     RAT   1.0000000000
 IT   3  charge   DNS        0.0056451127
                  INT        0.0056451127     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038310774
                  INT       -0.0038310774     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000684381
                  INT        0.0000684381     RAT   1.0000000000
 IT   4  charge   DNS        0.0164909618
                  INT        0.0164909618     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037368656
                  INT       -0.0037368656     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000147180
                  INT       -0.0000147180     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704707
                  INT       -0.0332704707     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002549347
                  INT       -0.0002549347     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004908
                  INT        0.0000004908     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523836277
                  INT       -0.0523836277     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009840911
                  INT       -0.0009840911     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000145225
                  INT        0.0000145225     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486245654
                  INT       -0.0486245654     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001621779
                  INT       -0.0001621779     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000820488
                  INT       -0.0000820488     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345771154
                  INT       -0.0345771154     RAT   1.0000000000
 IT   8  spin     DNS        0.0056838473
                  INT        0.0056838473     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004433589
                  INT       -0.0004433589     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998069
 <SCF>:     TOTDOSEF    28.9726680909  TOTDOSEFX   28.9726680909

 <CHRDNS>:  TOTNOS       8.9999998069  DQ          -0.0000001931
 <CHRDNS>:  TOTDOS      28.9726680909  TOTDOSX     28.9726680909


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000019 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988809


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.69 s      0.01
  p    1.4790   1.5336    0.0204  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0364   0.0009  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0079   0.0007  -0.00027  0.00001   -0.01
 sum   3.3671   2.9643    0.0664  -0.0000  -0.00105 -0.00002    -1.71 v+c   -1.70
 E_band         1.28637096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.64 s      1.15
  p    2.5361   0.6582   -0.0179  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5718   2.6067   -0.7611  -0.0121   0.03765 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0075   0.0006  -0.00017  0.00002   -0.01
 sum  20.6255   3.8951   -0.7704  -0.0127   0.03753 -0.00039    -2.73 v+c   -1.59
 E_band         2.22562593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.24 s      4.88
  p    2.3460   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1295   3.5932   -0.3307  -0.0502   0.01243  0.00072     0.37 cor    4.85
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9757   4.9877   -0.3288  -0.0521   0.01242  0.00070    -4.90 v+c   -0.05
 E_band         2.87466954 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.60 s      8.97
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0961   4.5978    0.2500  -0.0897  -0.01627  0.00077     0.66 cor    8.93
  f    0.3438   0.0604    0.0071   0.0006  -0.00018  0.00001   -0.01
 sum  17.8587   6.0656    0.2566  -0.0926  -0.01624  0.00076    -6.95 v+c    1.98
 E_band         3.50522018 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0079   0.0003  -0.00000 -0.00000     1.22 s      0.04
  p    1.4089   1.5386    0.0205  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0128  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0143  -0.0022   0.00085  0.00000     1.25 v+c    1.29
 E_band         1.26221577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.68 s      0.27
  p    1.9017   0.7294    0.0104  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3506   2.5898    0.2569  -0.0026  -0.01199  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8102   3.9391    0.2729  -0.0047  -0.01236  0.00008    -0.62 v+c   -0.36
 E_band         2.15842119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0066   0.0001  -0.00000 -0.00000     0.78 s     -1.63
  p    1.8150   0.7871    0.0124  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3570   3.5850    0.4841   0.0169  -0.01651 -0.00053    -0.21 cor   -1.62
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7190   5.0295    0.5021   0.0156  -0.01689 -0.00052     0.60 v+c   -1.02
 E_band         2.80029137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0022  -0.00000 -0.00000    12.71 s    -22.37
  p    1.8032   0.8184    0.0099   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3042   4.6082    0.7675   0.2239   0.06958 -0.00331    -2.22 cor  -22.27
  f    0.3230   0.0630   -0.0006  -0.0004   0.00007 -0.00000    0.00
 sum  23.6472   6.1095    0.7834   0.2278   0.06925 -0.00333    10.45 v+c  -11.82
 E_band         3.45150248 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9727   9.0000             0.0178           -0.00056
 E_band         4.88188023 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964312505451566     
 <SCF>:   QEL    21.895133887765798     
 <SCF>:   QEL    22.987732654814277     
 <SCF>:   QEL    24.065615545541338     
 <SCF>:   QEL    13.014621121918220     
 <SCF>:   QEL    21.939059717458182     
 <SCF>:   QEL    23.029485749511974     
 <SCF>:   QEL    24.109511259351649     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328567

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.9321D-06     B =  1.6289D-06
     rms-error for type  2:  V =  4.5927D-06     B =  2.3342D-06
     rms-error for type  3:  V =  1.0201D-06     B =  7.4318D-06
     rms-error for type  4:  V =  6.7829D-06     B =  7.7525D-06
     rms-error for type  5:  V =  5.0562D-06     B =  2.7419D-06
     rms-error for type  6:  V =  7.7257D-06     B =  3.4163D-06
     rms-error for type  7:  V =  6.7527D-06     B =  1.3435D-06
     rms-error for type  8:  V =  3.1060D-05     B =  1.0496D-05
     iter. 108     average:  V =  3.1060D-05     B =  1.0496D-05

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.311E-04 0.105E-04 EF  0.69989  0.00000 D  28.973 M   0.0178  -0.0006
     ETOT      -3090.30328567    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387219     2     2    core     -
          Al     1  13   2  s  1/2      -6.750991     2     4    core     -
          Al     1  13   2  p  1/2      -3.994063
          Al     1  13   2  p  3/2      -3.961741     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619729     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367890     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684086
          Ti     2  22   3  p  3/2      -1.635994     6    18    core     -

          V      3  23   1  s  1/2    -392.029326     2     2    core     -
          V      3  23   2  s  1/2     -42.984658     2     4    core     -
          V      3  23   2  p  1/2     -36.109019
          V      3  23   2  p  3/2     -35.588726     6    10    core     -
          V      3  23   3  s  1/2      -3.931653     2    12    core     -
          V      3  23   3  p  1/2      -2.075545
          V      3  23   3  p  3/2      -2.014122     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203583     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049036     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737247
          Cr     4  24   2  p  3/2     -40.103655     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458410
          Cr     4  24   3  p  3/2      -2.381706     6    18    core     -

          Al     5  13   1  s  1/2    -109.413006     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980934     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648567     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161378     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716985
          Ti     6  22   2  p  3/2     -31.293996     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392203     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706586
          Ti     6  22   3  p  3/2      -1.658314     6    18    core     -

          V      7  23   1  s  1/2    -392.056109     2     2    core     -
          V      7  23   2  s  1/2     -43.012087     2     4    core     -
          V      7  23   2  p  1/2     -36.136362
          V      7  23   2  p  3/2     -35.616073     6    10    core     -
          V      7  23   3  s  1/2      -3.954622     2    12    core     -
          V      7  23   3  p  1/2      -2.097281
          V      7  23   3  p  3/2      -2.035713     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220316     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064676     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752973
          Cr     8  24   2  p  3/2     -40.119374     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502695     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471771
          Cr     8  24   3  p  3/2      -2.394982     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722836      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720870       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100168       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75098000        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175422        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174569        -1182.060    -0.332
   1   2p1/2 -1/2   1   5      -3.99405901        -6004.330     0.332
   1   2p3/2  1/2  -2   3      -3.96173716         1180.496     0.334
   1   2p1/2  1/2   1   3      -3.99406754         6005.893    -0.334
   1   2p3/2  3/2  -2   3      -3.96172864         3543.832     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    -355.61973240     -1761355.537    -0.992
   2   1s1/2  1/2  -1   2    -355.61972519      1761355.571     0.992
                                                      0.034    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036257      -154129.261    -0.999
   2   2s1/2  1/2  -1   3     -38.13011708       154130.569     0.999
                                                      1.307    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319764       -25846.364    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313211        -8618.847    -0.332
   2   2p1/2 -1/2   1   5     -31.68606820       -45064.873     0.332
   2   2p3/2  1/2  -2   3     -31.26306660         8612.141     0.333
   2   2p1/2  1/2   1   3     -31.68613248        45071.355    -0.332
   2   2p3/2  3/2  -2   3     -31.26300111        25846.586     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36824655       -21220.546    -1.000
   2   3s1/2  1/2  -1   3      -3.36753260        21220.323     1.000
                                                     -0.223     0.000

   2   3p3/2 -3/2  -2  14      -1.63634659        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63610956        -1001.175    -0.320
   2   3p1/2 -1/2   1   5      -1.68397065        -5174.290     0.320
   2   3p3/2  1/2  -2   3      -1.63587485          976.785     0.346
   2   3p1/2  1/2   1   3      -1.68420575         5198.734    -0.346
   2   3p3/2  3/2  -2   3      -1.63564241         2966.131     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.110
                                      (S)             1.118
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000532

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02933171     -2023733.199    -0.991
   3   1s1/2  1/2  -1   2    -392.02932086      2023733.373     0.991
                                                      0.175    -0.000

   3   2s1/2 -1/2  -1   7     -42.98526067      -180154.675    -0.998
   3   2s1/2  1/2  -1   3     -42.98405521       180161.285     0.998
                                                      6.610    -0.000

   3   2p3/2 -3/2  -2   9     -35.58920138       -30275.553    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888409       -10107.532    -0.331
   3   2p1/2 -1/2   1   5     -36.10886371       -52998.574     0.330
   3   2p3/2  1/2  -2   3     -35.58856717        10076.625     0.334
   3   2p1/2  1/2   1   3     -36.10917407        53028.348    -0.333
   3   2p3/2  3/2  -2   3     -35.58825064        30276.671     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93322092       -25388.081    -1.000
   3   3s1/2  1/2  -1   3      -3.93008588        25386.033     1.000
                                                     -2.048     0.000

   3   3p3/2 -3/2  -2  14      -2.01565599        -3599.221    -1.000
   3   3p3/2 -1/2  -2   4      -2.01459840        -1253.919    -0.288
   3   3p1/2 -1/2   1   5      -2.07506726        -6267.207     0.288
   3   3p3/2  1/2  -2   4      -2.01357665         1152.755     0.377
   3   3p1/2  1/2   1   4      -2.07609204         6368.840    -0.376
   3   3p3/2  3/2  -2   3      -2.01258734         3598.740     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.710
                                      (S)             4.736
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000935

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20359443     -2312159.058    -0.990
   4   1s1/2  1/2  -1   2    -430.20357107      2312159.503     0.990
                                                      0.445    -0.000

   4   2s1/2 -1/2  -1   7     -48.05034050      -209101.703    -0.998
   4   2s1/2  1/2  -1   3     -48.04773152       209116.178     0.998
                                                     14.476    -0.000

   4   2p3/2 -3/2  -2   9     -40.10467862       -35185.259    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399472       -11760.754    -0.330
   4   2p1/2 -1/2   1   5     -40.73691427       -61852.319     0.329
   4   2p3/2  1/2  -2   3     -40.10331225        11697.202     0.335
   4   2p1/2  1/2   1   3     -40.73758174        61913.391    -0.334
   4   2p3/2  3/2  -2   3     -40.10263122        35187.703     0.998
                                                     -0.037    -0.000

   4   3s1/2 -1/2  -1  11      -4.49174128       -29942.395    -1.000
   4   3s1/2  1/2  -1   3      -4.48560572        29936.179     1.000
                                                     -6.216     0.000

   4   3p3/2 -3/2  -2  14      -2.38468896        -4284.955    -1.000
   4   3p3/2 -1/2  -2   4      -2.38259386        -1532.731    -0.261
   4   3p1/2 -1/2   1   5      -2.45751693        -7456.718     0.261
   4   3p3/2  1/2  -2   4      -2.38061029         1344.718     0.400
   4   3p1/2  1/2   1   4      -2.45950945         7646.129    -0.399
   4   3p3/2  3/2  -2   3      -2.37872216         4283.555     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.665
                                      (S)             8.704
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000724

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300258      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300861       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998714       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998979        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093288        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093364        -1182.348    -0.333
   5   2p1/2 -1/2   1   6      -4.01328981        -6010.923     0.333
   5   2p3/2  1/2  -2   3      -3.98093439         1182.488     0.333
   5   2p1/2  1/2   1   3      -4.01328904         6010.779    -0.333
   5   2p3/2  3/2  -2   2      -3.98093515         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.040
                                      (S)             0.040
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857284     -1761353.642    -0.992
   6   1s1/2  1/2  -1   2    -355.64856142      1761353.693     0.992
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139568      -154128.601    -0.999
   6   2s1/2  1/2  -1   2     -38.16136009       154128.740     0.999
                                                      0.139    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401271       -25845.850    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400174        -8615.849    -0.333
   6   2p1/2 -1/2   1   5     -31.71697953       -45066.467     0.332
   6   2p3/2  1/2  -2   3     -31.29399078         8614.725     0.333
   6   2p1/2  1/2   1   3     -31.71699039        45067.570    -0.332
   6   2p3/2  3/2  -2   2     -31.29397981        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.560    -1.000
   6   3s1/2  1/2  -1   3      -3.39214533        21258.631     1.000
                                                      0.072    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837540        -2974.976    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833444         -993.792    -0.331
   6   3p1/2 -1/2   1   5      -1.70656549        -5199.709     0.331
   6   3p3/2  1/2  -2   3      -1.65829355          989.552     0.335
   6   3p1/2  1/2   1   3      -1.70660621         5203.917    -0.335
   6   3p3/2  3/2  -2   3      -1.65825273         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.260
                                      (S)             0.262
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000222

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611279     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610558      2023733.606     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01187425      -180159.274    -0.998
   7   2s1/2  1/2  -1   3     -43.01230070       180156.883     0.998
                                                     -2.391     0.000

   7   2p3/2 -3/2  -2   9     -35.61590664       -30276.171    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601724       -10086.600    -0.333
   7   2p1/2 -1/2   1   5     -36.13641605       -53018.419     0.332
   7   2p3/2  1/2  -2   3     -35.61612788        10097.389     0.332
   7   2p1/2  1/2   1   3     -36.13630780        53008.042    -0.331
   7   2p3/2  3/2  -2   3     -35.61623857        30275.765     0.998
                                                      0.005     0.000

   7   3s1/2 -1/2  -1  10      -3.95407473       -25415.285    -1.000
   7   3s1/2  1/2  -1   3      -3.95516874        25416.119     1.000
                                                      0.834    -0.000

   7   3p3/2 -3/2  -2  14      -2.03518122        -3605.869    -1.000
   7   3p3/2 -1/2  -2   4      -2.03553169        -1184.921    -0.348
   7   3p1/2 -1/2   1   5      -2.09746265        -6350.761     0.348
   7   3p3/2  1/2  -2   3      -2.03588618         1219.943     0.318
   7   3p1/2  1/2   1   3      -2.09710687         6315.534    -0.318
   7   3p3/2  3/2  -2   3      -2.03624485         3606.077     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.571
                                      (S)            -1.579
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000204

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22030035     -2312162.975    -0.990
   8   1s1/2  1/2  -1   2    -430.22033223      2312161.905     0.990
                                                     -1.070     0.000

   8   2s1/2 -1/2  -1   7     -48.06139203      -209128.678    -0.998
   8   2s1/2  1/2  -1   3     -48.06796099       209092.106     0.998
                                                    -36.571     0.000

   8   2p3/2 -3/2  -2   9     -40.11680111       -35189.943    -0.998
   8   2p3/2 -1/2  -2   4     -40.11850727       -11650.044    -0.340
   8   2p1/2 -1/2   1   5     -40.75382107       -61959.438     0.339
   8   2p3/2  1/2  -2   3     -40.12022242        11809.766     0.325
   8   2p1/2  1/2   1   3     -40.75214389        61805.986    -0.324
   8   2p3/2  3/2  -2   3     -40.12194671        35183.766     0.998
                                                      0.093     0.000

   8   3s1/2 -1/2  -1  11      -4.49499553       -29945.508    -1.000
   8   3s1/2  1/2  -1   3      -4.51039551        29961.435     1.000
                                                     15.927    -0.000

   8   3p3/2 -3/2  -2  14      -2.38750016        -4286.280    -1.000
   8   3p3/2 -1/2  -2   4      -2.39188202        -1256.436    -0.489
   8   3p1/2 -1/2   1   5      -2.47488333        -7743.249     0.489
   8   3p3/2  1/2  -2   4      -2.39678737         1733.660     0.145
   8   3p1/2  1/2   1   4      -2.46995504         7262.424    -0.145
   8   3p3/2  3/2  -2   3      -2.40246516         4289.882     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -21.620
                                      (S)           -21.715
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001411


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330528627
                  INT       -0.0330528627     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001854761
                  INT       -0.0001854761     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000050422
                  INT        0.0000050422     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190473479
                  INT       -0.0190473479     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009378303
                  INT       -0.0009378303     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000996293
                  INT       -0.0000996293     RAT   1.0000000000
 IT   3  charge   DNS        0.0056480097
                  INT        0.0056480097     RAT   1.0000000000
 IT   3  spin     DNS       -0.0037198921
                  INT       -0.0037198921     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000663899
                  INT        0.0000663899     RAT   1.0000000000
 IT   4  charge   DNS        0.0164939911
                  INT        0.0164939911     RAT   1.0000000000
 IT   4  spin     DNS       -0.0036282408
                  INT       -0.0036282408     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000143109
                  INT       -0.0000143109     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332707113
                  INT       -0.0332707113     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002476253
                  INT       -0.0002476253     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004791
                  INT        0.0000004791     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523854268
                  INT       -0.0523854268     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009559400
                  INT       -0.0009559400     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000140903
                  INT        0.0000140903     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486313714
                  INT       -0.0486313714     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001584507
                  INT       -0.0001584507     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000796887
                  INT       -0.0000796887     RAT   1.0000000000
 IT   8  charge   DNS       -0.0346065476
                  INT       -0.0346065476     RAT   1.0000000000
 IT   8  spin     DNS        0.0055178308
                  INT        0.0055178308     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004309520
                  INT       -0.0004309520     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000192933
 <SCF>:     TOTDOSEF    28.9713864089  TOTDOSEFX   28.9713864089

 <CHRDNS>:  TOTNOS       9.0000192933  DQ           0.0000192933
 <CHRDNS>:  TOTDOS      28.9713864089  TOTDOSX     28.9713864089


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001929 els.
 E_F CORRECTION     -0.00000067
 NEW FERMI ENERGY    0.69988742


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1143   1.0523    0.0017  -0.0005  -0.00000  0.00000    -1.64 s      0.01
  p    1.4789   1.5336    0.0198  -0.0010   0.00049 -0.00002    -0.00 ns     0.00
  d    1.4091   0.3189    0.0354   0.0009  -0.00125 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0076   0.0006  -0.00026  0.00001   -0.01
 sum   3.3668   2.9643    0.0645  -0.0000  -0.00102 -0.00002    -1.66 v+c   -1.65
 E_band         1.28636578 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.56 s      1.12
  p    2.5358   0.6582   -0.0174  -0.0007   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5700   2.6067   -0.7391  -0.0117   0.03657 -0.00035    -0.04 cor    1.11
  f    0.3688   0.0666    0.0073   0.0006  -0.00016  0.00002   -0.01
 sum  20.6233   3.8951   -0.7481  -0.0124   0.03645 -0.00037    -2.66 v+c   -1.55
 E_band         2.22562966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1439   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.09 s      4.74
  p    2.3457   0.7245   -0.0066  -0.0015   0.00016 -0.00003    -0.02 ns    -0.03
  d   17.1275   3.5932   -0.3210  -0.0487   0.01208  0.00070     0.36 cor    4.71
  f    0.3562   0.0633    0.0071   0.0006  -0.00018  0.00001   -0.01
 sum  19.9734   4.9877   -0.3193  -0.0506   0.01206  0.00068    -4.76 v+c   -0.05
 E_band         2.87466618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.38 s      8.70
  p    2.2753   0.7668   -0.0020  -0.0020   0.00020 -0.00003    -0.00 ns    -0.04
  d   15.0949   4.5978    0.2425  -0.0871  -0.01577  0.00075     0.65 cor    8.67
  f    0.3438   0.0604    0.0069   0.0005  -0.00017  0.00001   -0.01
 sum  17.8572   6.0656    0.2489  -0.0898  -0.01574  0.00074    -6.75 v+c    1.92
 E_band         3.50522344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0076   0.0003  -0.00000 -0.00000     1.18 s      0.04
  p    1.4088   1.5386    0.0199  -0.0003  -0.00032  0.00001     0.01 ns     0.00
  d    1.8660   0.3740   -0.0124  -0.0016   0.00108 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8364   3.0146    0.0139  -0.0021   0.00083  0.00000     1.21 v+c    1.25
 E_band         1.26221274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0062  -0.0002  -0.00000  0.00000    -0.66 s      0.26
  p    1.9015   0.7294    0.0101  -0.0014  -0.00042  0.00001     0.02 ns    -0.00
  d   11.3497   2.5898    0.2494  -0.0025  -0.01165  0.00007     0.03 cor    0.26
  f    0.3504   0.0690   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  13.8091   3.9391    0.2649  -0.0045  -0.01201  0.00008    -0.60 v+c   -0.34
 E_band         2.15841628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0064   0.0001  -0.00000 -0.00000     0.76 s     -1.58
  p    1.8148   0.7871    0.0120  -0.0010  -0.00043  0.00001     0.01 ns     0.01
  d   16.3558   3.5850    0.4700   0.0164  -0.01604 -0.00051    -0.20 cor   -1.57
  f    0.3363   0.0659   -0.0008  -0.0005   0.00006 -0.00000    0.01
 sum  18.7176   5.0295    0.4875   0.0151  -0.01641 -0.00051     0.58 v+c   -0.99
 E_band         2.80028262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0064   0.0021  -0.00000 -0.00000    12.34 s    -21.71
  p    1.8030   0.8184    0.0096   0.0020  -0.00038 -0.00001    -0.04 ns     0.09
  d   21.3078   4.6082    0.7458   0.2174   0.06753 -0.00322    -2.15 cor  -21.62
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6505   6.1095    0.7612   0.2212   0.06722 -0.00324    10.14 v+c  -11.48
 E_band         3.45152844 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9714   9.0000             0.0172           -0.00055
 E_band         4.88187948 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964309935194787     
 <SCF>:   QEL    21.895136718791520     
 <SCF>:   QEL    22.987733157005902     
 <SCF>:   QEL    24.065618139171434     
 <SCF>:   QEL    13.014620056490513     
 <SCF>:   QEL    21.939058584235784     
 <SCF>:   QEL    23.029484066960549     
 <SCF>:   QEL    24.109516407950071     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89514  -0.10486   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02948   0.02948   0.00000    2   0.00829  -0.00581
       8   721  24  24.10952   0.10952  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328559

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  2.0963D-06     B =  1.0628D-06
     rms-error for type  2:  V =  8.0861D-06     B =  5.1324D-07
     rms-error for type  3:  V =  2.8117D-06     B =  6.8578D-06
     rms-error for type  4:  V =  2.5565D-06     B =  8.6984D-06
     rms-error for type  5:  V =  2.9371D-06     B =  2.2612D-06
     rms-error for type  6:  V =  1.4196D-06     B =  2.3527D-06
     rms-error for type  7:  V =  3.5057D-06     B =  1.2960D-06
     rms-error for type  8:  V =  6.5474D-06     B =  1.3408D-05
     iter. 109     average:  V =  8.0861D-06     B =  1.3408D-05

     execution time for last iteration        13.416 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.809E-05 0.134E-04 EF  0.69989 -0.00000 D  28.971 M   0.0172  -0.0005
     ETOT      -3090.30328559    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750990     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684087
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.029323     2     2    core     -
          V      3  23   2  s  1/2     -42.984656     2     4    core     -
          V      3  23   2  p  1/2     -36.109016
          V      3  23   2  p  3/2     -35.588724     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203578     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737243
          Cr     4  24   2  p  3/2     -40.103651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648565     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293995     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616071     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097279
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220301     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064661     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752958
          Cr     8  24   2  p  3/2     -40.119358     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502686     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471762
          Cr     8  24   3  p  3/2      -2.394974     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722728      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720718       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100069       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097852        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175326        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174454        -1182.078    -0.332
   1   2p1/2 -1/2   1   5      -3.99405767        -6004.313     0.332
   1   2p3/2  1/2  -2   3      -3.96173582         1180.479     0.334
   1   2p1/2  1/2   1   3      -3.99406639         6005.910    -0.334
   1   2p3/2  3/2  -2   3      -3.96172711         3543.832     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    -355.61973152     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972415      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036570      -154129.244    -0.999
   2   2s1/2  1/2  -1   3     -38.13011450       154130.582     0.999
                                                      1.338    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320005       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313300        -8618.925    -0.332
   2   2p1/2 -1/2   1   5     -31.68606758       -45064.796     0.332
   2   2p3/2  1/2  -2   3     -31.26306597         8612.063     0.333
   2   2p1/2  1/2   1   3     -31.68613335        45071.429    -0.332
   2   2p3/2  3/2  -2   3     -31.26299896        25846.588     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825631       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752575        21220.318     1.000
                                                     -0.228     0.000

   2   3p3/2 -3/2  -2  14      -1.63635628        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611368        -1001.471    -0.320
   2   3p1/2 -1/2   1   5      -1.68396952        -5173.993     0.320
   2   3p3/2  1/2  -2   3      -1.63587351          976.513     0.346
   2   3p1/2  1/2   1   3      -1.68421009         5199.005    -0.346
   2   3p3/2  3/2  -2   3      -1.63563571         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.136
                                      (S)             1.144
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000545

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932857     -2023733.196    -0.991
   3   1s1/2  1/2  -1   2    -392.02931747      2023733.374     0.991
                                                      0.178    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527190      -180154.598    -0.998
   3   2s1/2  1/2  -1   3     -42.98403920       180161.357     0.998
                                                      6.759    -0.000

   3   2p3/2 -3/2  -2   9     -35.58920963       -30275.539    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888516       -10107.883    -0.331
   3   2p1/2 -1/2   1   5     -36.10885772       -52998.235     0.330
   3   2p3/2  1/2  -2   3     -35.58856108        10076.277     0.334
   3   2p1/2  1/2   1   3     -36.10917509        53028.682    -0.333
   3   2p3/2  3/2  -2   3     -35.58823740        30276.683     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93325520       -25388.100    -1.000
   3   3s1/2  1/2  -1   3      -3.93004930        25386.006     1.000
                                                     -2.094     0.000

   3   3p3/2 -3/2  -2  14      -2.01568962        -3599.225    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460730        -1255.232    -0.287
   3   3p1/2 -1/2   1   5      -2.07505620        -6265.886     0.286
   3   3p3/2  1/2  -2   4      -2.01356252         1151.777     0.377
   3   3p1/2  1/2   1   4      -2.07610409         6369.822    -0.377
   3   3p3/2  3/2  -2   3      -2.01255161         3598.734     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.817
                                      (S)             4.843
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000956

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358971     -2312159.051    -0.990
   4   1s1/2  1/2  -1   2    -430.20356581      2312159.506     0.990
                                                      0.455    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036717      -209101.532    -0.998
   4   2s1/2  1/2  -1   3     -48.04769772       209116.343     0.998
                                                     14.811    -0.000

   4   2p3/2 -3/2  -2   9     -40.10469862       -35185.230    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399883       -11761.497    -0.330
   4   2p1/2 -1/2   1   5     -40.73690286       -61851.603     0.329
   4   2p3/2  1/2  -2   3     -40.10330054        11696.472     0.336
   4   2p1/2  1/2   1   3     -40.73758579        61914.090    -0.334
   4   2p3/2  3/2  -2   3     -40.10260376        35187.730     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181076       -29942.461    -1.000
   4   3s1/2  1/2  -1   3      -4.48553302        29936.100     1.000
                                                     -6.360     0.000

   4   3p3/2 -3/2  -2  14      -2.38475662        -4284.970    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261040        -1535.417    -0.260
   4   3p1/2 -1/2   1   5      -2.45749734        -7454.013     0.259
   4   3p3/2  1/2  -2   4      -2.38058112         1343.025     0.401
   4   3p1/2  1/2   1   4      -2.45953577         7647.836    -0.401
   4   3p3/2  3/2  -2   3      -2.37865157         4283.538     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.866
                                      (S)             8.906
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000741

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300169      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300786       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998622       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998894        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093196        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093273        -1182.346    -0.333
   5   2p1/2 -1/2   1   6      -4.01328893        -6010.925     0.333
   5   2p3/2  1/2  -2   3      -3.98093351         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328814         6010.777    -0.333
   5   2p3/2  3/2  -2   2      -3.98093429         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857075     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.64855908      1761353.692     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139453      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135827       154128.740     0.999
                                                      0.141    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401147       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400029        -8615.860    -0.333
   6   2p1/2 -1/2   1   5     -31.71697786       -45066.456     0.332
   6   2p3/2  1/2  -2   3     -31.29398911         8614.714     0.333
   6   2p1/2  1/2   1   3     -31.71698893        45067.580    -0.332
   6   2p3/2  3/2  -2   2     -31.29397793        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226090       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214307        21258.632     1.000
                                                      0.073    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837548        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833371         -993.834    -0.331
   6   3p1/2 -1/2   1   5      -1.70656397        -5199.668     0.331
   6   3p3/2  1/2  -2   3      -1.65829202          989.510     0.336
   6   3p1/2  1/2   1   3      -1.70660549         5203.957    -0.335
   6   3p3/2  3/2  -2   3      -1.65825040         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000227

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05611016     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610279      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186731      -180159.301    -0.998
   7   2s1/2  1/2  -1   3     -43.01230368       180156.854     0.998
                                                     -2.447     0.000

   7   2p3/2 -3/2  -2   9     -35.61590071       -30276.175    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601388       -10086.474    -0.333
   7   2p1/2 -1/2   1   5     -36.13641524       -53018.539     0.332
   7   2p3/2  1/2  -2   3     -35.61612710        10097.514     0.332
   7   2p1/2  1/2   1   3     -36.13630448        53007.920    -0.331
   7   2p3/2  3/2  -2   3     -35.61624037        30275.760     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95406032       -25415.275    -1.000
   7   3s1/2  1/2  -1   3      -3.95517981        25416.128     1.000
                                                      0.853    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516718        -3605.867    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552571        -1184.534    -0.349
   7   3p1/2 -1/2   1   5      -2.09746533        -6351.151     0.349
   7   3p3/2  1/2  -2   3      -2.03588846         1220.371     0.317
   7   3p1/2  1/2   1   3      -2.09710126         6315.103    -0.317
   7   3p3/2  3/2  -2   3      -2.03625557         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.607
                                      (S)            -1.616
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000209

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22028468     -2312162.988    -0.990
   8   1s1/2  1/2  -1   2    -430.22031727      2312161.893     0.990
                                                     -1.095     0.000

   8   2s1/2 -1/2  -1   7     -48.06130223      -209129.091    -0.998
   8   2s1/2  1/2  -1   3     -48.06802036       209091.689     0.998
                                                    -37.402     0.000

   8   2p3/2 -3/2  -2   9     -40.11672742       -35190.013    -0.998
   8   2p3/2 -1/2  -2   4     -40.11847212       -11648.274    -0.340
   8   2p1/2 -1/2   1   5     -40.75382526       -61961.136     0.339
   8   2p3/2  1/2  -2   3     -40.12022621        11811.623     0.325
   8   2p1/2  1/2   1   3     -40.75210999        61804.200    -0.324
   8   2p3/2  3/2  -2   3     -40.12198987        35183.696     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49481128       -29945.301    -1.000
   8   3s1/2  1/2  -1   3      -4.51056105        29961.589     1.000
                                                     16.289    -0.000

   8   3p3/2 -3/2  -2  14      -2.38732156        -4286.233    -1.000
   8   3p3/2 -1/2  -2   4      -2.39178993        -1253.817    -0.492
   8   3p1/2 -1/2   1   5      -2.47495828        -7745.897     0.492
   8   3p3/2  1/2  -2   4      -2.39680289         1742.182     0.140
   8   3p1/2  1/2   1   4      -2.46992186         7253.849    -0.140
   8   3p3/2  3/2  -2   3      -2.40262648         4289.917     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.111
                                      (S)           -22.208
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001442


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330512974
                  INT       -0.0330512974     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001896063
                  INT       -0.0001896063     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051501
                  INT        0.0000051501     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190585273
                  INT       -0.0190585273     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009584643
                  INT       -0.0009584643     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001018295
                  INT       -0.0001018295     RAT   1.0000000000
 IT   3  charge   DNS        0.0056457167
                  INT        0.0056457167     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038039047
                  INT       -0.0038039047     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000679361
                  INT        0.0000679361     RAT   1.0000000000
 IT   4  charge   DNS        0.0164923114
                  INT        0.0164923114     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037103940
                  INT       -0.0037103940     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000146194
                  INT       -0.0000146194     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704369
                  INT       -0.0332704369     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002531469
                  INT       -0.0002531469     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004879
                  INT        0.0000004879     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523837428
                  INT       -0.0523837428     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009772327
                  INT       -0.0009772327     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000144197
                  INT        0.0000144197     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486256628
                  INT       -0.0486256628     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001613021
                  INT       -0.0001613021     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000814679
                  INT       -0.0000814679     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345836737
                  INT       -0.0345836737     RAT   1.0000000000
 IT   8  spin     DNS        0.0056433024
                  INT        0.0056433024     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004403270
                  INT       -0.0004403270     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999852194
 <SCF>:     TOTDOSEF    28.9725891170  TOTDOSEFX   28.9725891170

 <CHRDNS>:  TOTNOS       8.9999852194  DQ          -0.0000147806
 <CHRDNS>:  TOTDOS      28.9725891170  TOTDOSX     28.9725891170


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001478 els.
 E_F CORRECTION      0.00000051
 NEW FERMI ENERGY    0.69988793


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.67 s      0.01
  p    1.4790   1.5336    0.0202  -0.0010   0.00050 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0362   0.0009  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0078   0.0007  -0.00027  0.00001   -0.01
 sum   3.3670   2.9643    0.0659  -0.0000  -0.00105 -0.00002    -1.69 v+c   -1.69
 E_band         1.28636978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.62 s      1.14
  p    2.5361   0.6582   -0.0178  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5715   2.6067   -0.7557  -0.0120   0.03738 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0074   0.0006  -0.00017  0.00002   -0.01
 sum  20.6252   3.8951   -0.7650  -0.0126   0.03727 -0.00038    -2.72 v+c   -1.58
 E_band         2.22562636 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.21 s      4.84
  p    2.3460   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1293   3.5932   -0.3283  -0.0498   0.01234  0.00071     0.37 cor    4.82
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9754   4.9877   -0.3265  -0.0517   0.01233  0.00069    -4.87 v+c   -0.05
 E_band         2.87466864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.55 s      8.91
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0960   4.5978    0.2482  -0.0891  -0.01615  0.00077     0.66 cor    8.87
  f    0.3438   0.0604    0.0071   0.0005  -0.00018  0.00001   -0.01
 sum  17.8586   6.0656    0.2547  -0.0919  -0.01612  0.00075    -6.90 v+c    1.96
 E_band         3.50522136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0078   0.0003  -0.00000 -0.00000     1.21 s      0.04
  p    1.4089   1.5386    0.0204  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0127  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0142  -0.0021   0.00085  0.00000     1.24 v+c    1.28
 E_band         1.26221507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.67 s      0.27
  p    1.9017   0.7294    0.0103  -0.0014  -0.00043  0.00001     0.02 ns    -0.00
  d   11.3505   2.5898    0.2551  -0.0025  -0.01190  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00000    0.01
 sum  13.8100   3.9391    0.2710  -0.0046  -0.01227  0.00008    -0.62 v+c   -0.35
 E_band         2.15842012 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0065   0.0001  -0.00000 -0.00000     0.78 s     -1.62
  p    1.8150   0.7871    0.0123  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3567   3.5850    0.4806   0.0168  -0.01640 -0.00052    -0.20 cor   -1.61
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7187   5.0295    0.4986   0.0155  -0.01677 -0.00052     0.59 v+c   -1.01
 E_band         2.80028941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0021  -0.00000 -0.00000    12.62 s    -22.21
  p    1.8032   0.8184    0.0098   0.0021  -0.00039 -0.00001    -0.04 ns     0.10
  d   21.3051   4.6082    0.7622   0.2223   0.06908 -0.00329    -2.20 cor  -22.11
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6480   6.1095    0.7779   0.2262   0.06875 -0.00331    10.38 v+c  -11.74
 E_band         3.45150839 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9726   9.0000             0.0176           -0.00056
 E_band         4.88188015 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964311995413583     
 <SCF>:   QEL    21.895133745567041     
 <SCF>:   QEL    22.987732575750226     
 <SCF>:   QEL    24.065616716001387     
 <SCF>:   QEL    13.014620874923633     
 <SCF>:   QEL    21.939059585584292     
 <SCF>:   QEL    23.029485550560995     
 <SCF>:   QEL    24.109511546818734     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328564

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.7339D-06     B =  1.4743D-06
     rms-error for type  2:  V =  1.6320D-05     B =  1.8000D-06
     rms-error for type  3:  V =  4.8411D-06     B =  7.3965D-06
     rms-error for type  4:  V =  1.2720D-06     B =  7.9645D-06
     rms-error for type  5:  V =  2.8176D-06     B =  2.6264D-06
     rms-error for type  6:  V =  2.8411D-06     B =  3.1410D-06
     rms-error for type  7:  V =  1.1438D-06     B =  1.3255D-06
     rms-error for type  8:  V =  1.0759D-05     B =  1.1190D-05
     iter. 110     average:  V =  1.6320D-05     B =  1.1190D-05

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.163E-04 0.112E-04 EF  0.69989  0.00000 D  28.973 M   0.0176  -0.0006
     ETOT      -3090.30328564    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.029323     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109016
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203577     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737242
          Cr     4  24   2  p  3/2     -40.103651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648565     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293995     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097279
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220300     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064660     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752957
          Cr     8  24   2  p  3/2     -40.119357     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502685     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471761
          Cr     8  24   3  p  3/2      -2.394973     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722719      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720705       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100061       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097839        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175318        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174444        -1182.079    -0.332
   1   2p1/2 -1/2   1   5      -3.99405756        -6004.311     0.332
   1   2p3/2  1/2  -2   3      -3.96173571         1180.477     0.334
   1   2p1/2  1/2   1   3      -3.99406629         6005.911    -0.334
   1   2p3/2  3/2  -2   3      -3.96172698         3543.832     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    -355.61973145     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972407      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036597      -154129.242    -0.999
   2   2s1/2  1/2  -1   3     -38.13011428       154130.583     0.999
                                                      1.341    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320026       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313308        -8618.932    -0.332
   2   2p1/2 -1/2   1   5     -31.68606753       -45064.790     0.332
   2   2p3/2  1/2  -2   3     -31.26306591         8612.056     0.333
   2   2p1/2  1/2   1   3     -31.68613342        45071.435    -0.332
   2   2p3/2  3/2  -2   3     -31.26299877        25846.588     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825714       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752516        21220.318     1.000
                                                     -0.229     0.000

   2   3p3/2 -3/2  -2  14      -1.63635711        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611403        -1001.496    -0.320
   2   3p1/2 -1/2   1   5      -1.68396942        -5173.967     0.320
   2   3p3/2  1/2  -2   3      -1.63587339          976.490     0.346
   2   3p1/2  1/2   1   3      -1.68421046         5199.029    -0.346
   2   3p3/2  3/2  -2   3      -1.63563513         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.138
                                      (S)             1.147
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000546

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932831     -2023733.196    -0.991
   3   1s1/2  1/2  -1   2    -392.02931720      2023733.374     0.991
                                                      0.179    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527288      -180154.592    -0.998
   3   2s1/2  1/2  -1   3     -42.98403782       180161.364     0.998
                                                      6.772    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921035       -30275.538    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888526       -10107.914    -0.331
   3   2p1/2 -1/2   1   5     -36.10885720       -52998.206     0.330
   3   2p3/2  1/2  -2   3     -35.58856056        10076.247     0.334
   3   2p1/2  1/2   1   3     -36.10917518        53028.711    -0.333
   3   2p3/2  3/2  -2   3     -35.58823626        30276.684     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93325816       -25388.102    -1.000
   3   3s1/2  1/2  -1   3      -3.93004613        25386.004     1.000
                                                     -2.098     0.000

   3   3p3/2 -3/2  -2  14      -2.01569252        -3599.226    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460807        -1255.346    -0.287
   3   3p1/2 -1/2   1   5      -2.07505524        -6265.772     0.286
   3   3p3/2  1/2  -2   4      -2.01356129         1151.692     0.378
   3   3p1/2  1/2   1   4      -2.07610513         6369.907    -0.377
   3   3p3/2  3/2  -2   3      -2.01254852         3598.733     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.826
                                      (S)             4.853
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000958

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358933     -2312159.051    -0.990
   4   1s1/2  1/2  -1   2    -430.20356539      2312159.507     0.990
                                                      0.456    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036948      -209101.517    -0.998
   4   2s1/2  1/2  -1   3     -48.04769483       209116.357     0.998
                                                     14.840    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470035       -35185.227    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399919       -11761.561    -0.330
   4   2p1/2 -1/2   1   5     -40.73690189       -61851.541     0.329
   4   2p3/2  1/2  -2   3     -40.10329955        11696.409     0.336
   4   2p1/2  1/2   1   3     -40.73758615        61914.150    -0.334
   4   2p3/2  3/2  -2   3     -40.10260141        35187.733     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181673       -29942.466    -1.000
   4   3s1/2  1/2  -1   3      -4.48552677        29936.094     1.000
                                                     -6.373     0.000

   4   3p3/2 -3/2  -2  14      -2.38476244        -4284.972    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261181        -1535.649    -0.259
   4   3p1/2 -1/2   1   5      -2.45749566        -7453.780     0.259
   4   3p3/2  1/2  -2   4      -2.38057861         1342.880     0.401
   4   3p1/2  1/2   1   4      -2.45953804         7647.982    -0.401
   4   3p3/2  3/2  -2   3      -2.37864550         4283.536     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.883
                                      (S)             8.923
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000742

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300161      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300780       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998613       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998887        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093187        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093265        -1182.346    -0.333
   5   2p1/2 -1/2   1   6      -4.01328886        -6010.925     0.333
   5   2p3/2  1/2  -2   3      -3.98093344         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328806         6010.776    -0.333
   5   2p3/2  3/2  -2   2      -3.98093422         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857058     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.64855888      1761353.692     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139443      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135811       154128.740     0.999
                                                      0.142    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401136       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400016        -8615.861    -0.333
   6   2p1/2 -1/2   1   5     -31.71697771       -45066.455     0.332
   6   2p3/2  1/2  -2   3     -31.29398896         8614.713     0.333
   6   2p1/2  1/2   1   3     -31.71698880        45067.581    -0.332
   6   2p3/2  3/2  -2   2     -31.29397776        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226089       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214287        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837548        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833365         -993.837    -0.331
   6   3p1/2 -1/2   1   5      -1.70656383        -5199.664     0.331
   6   3p3/2  1/2  -2   3      -1.65829189          989.507     0.336
   6   3p1/2  1/2   1   3      -1.70660543         5203.961    -0.335
   6   3p3/2  3/2  -2   3      -1.65825020         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000227

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610995     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610256      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186671      -180159.303    -0.998
   7   2s1/2  1/2  -1   3     -43.01230394       180156.852     0.998
                                                     -2.452     0.000

   7   2p3/2 -3/2  -2   9     -35.61590020       -30276.176    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601360       -10086.464    -0.333
   7   2p1/2 -1/2   1   5     -36.13641518       -53018.549     0.332
   7   2p3/2  1/2  -2   3     -35.61612704        10097.525     0.332
   7   2p1/2  1/2   1   3     -36.13630419        53007.910    -0.331
   7   2p3/2  3/2  -2   3     -35.61624053        30275.759     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405908       -25415.274    -1.000
   7   3s1/2  1/2  -1   3      -3.95518076        25416.129     1.000
                                                      0.855    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516597        -3605.866    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552520        -1184.501    -0.349
   7   3p1/2 -1/2   1   5      -2.09746556        -6351.184     0.349
   7   3p3/2  1/2  -2   3      -2.03588865         1220.408     0.317
   7   3p1/2  1/2   1   3      -2.09710078         6315.066    -0.317
   7   3p3/2  3/2  -2   3      -2.03625650         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.611
                                      (S)            -1.619
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000209

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22028334     -2312162.989    -0.990
   8   1s1/2  1/2  -1   2    -430.22031599      2312161.892     0.990
                                                     -1.097     0.000

   8   2s1/2 -1/2  -1   7     -48.06129449      -209129.126    -0.998
   8   2s1/2  1/2  -1   3     -48.06802547       209091.653     0.998
                                                    -37.473     0.000

   8   2p3/2 -3/2  -2   9     -40.11672108       -35190.019    -0.998
   8   2p3/2 -1/2  -2   4     -40.11846908       -11648.122    -0.340
   8   2p1/2 -1/2   1   5     -40.75382562       -61961.282     0.339
   8   2p3/2  1/2  -2   3     -40.12022653        11811.783     0.325
   8   2p1/2  1/2   1   3     -40.75210707        61804.046    -0.324
   8   2p3/2  3/2  -2   3     -40.12199358        35183.690     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49479541       -29945.283    -1.000
   8   3s1/2  1/2  -1   3      -4.51057530        29961.603     1.000
                                                     16.320    -0.000

   8   3p3/2 -3/2  -2  14      -2.38730617        -4286.229    -1.000
   8   3p3/2 -1/2  -2   4      -2.39178197        -1253.594    -0.492
   8   3p1/2 -1/2   1   5      -2.47496475        -7746.123     0.492
   8   3p3/2  1/2  -2   4      -2.39680419         1742.919     0.140
   8   3p1/2  1/2   1   4      -2.46991903         7253.108    -0.140
   8   3p3/2  3/2  -2   3      -2.40264036         4289.920     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.154
                                      (S)           -22.250
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001445


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330513192
                  INT       -0.0330513192     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001899576
                  INT       -0.0001899576     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051596
                  INT        0.0000051596     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190587045
                  INT       -0.0190587045     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009603683
                  INT       -0.0009603683     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001020125
                  INT       -0.0001020125     RAT   1.0000000000
 IT   3  charge   DNS        0.0056456177
                  INT        0.0056456177     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038111872
                  INT       -0.0038111872     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000680706
                  INT        0.0000680706     RAT   1.0000000000
 IT   4  charge   DNS        0.0164916656
                  INT        0.0164916656     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037174585
                  INT       -0.0037174585     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000146461
                  INT       -0.0000146461     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704916
                  INT       -0.0332704916     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002536275
                  INT       -0.0002536275     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004888
                  INT        0.0000004888     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523838723
                  INT       -0.0523838723     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009790624
                  INT       -0.0009790624     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000144458
                  INT        0.0000144458     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486256547
                  INT       -0.0486256547     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001615231
                  INT       -0.0001615231     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000816260
                  INT       -0.0000816260     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345822915
                  INT       -0.0345822915     RAT   1.0000000000
 IT   8  spin     DNS        0.0056541625
                  INT        0.0056541625     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004411430
                  INT       -0.0004411430     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999984840
 <SCF>:     TOTDOSEF    28.9724931915  TOTDOSEFX   28.9724931915

 <CHRDNS>:  TOTNOS       8.9999984840  DQ          -0.0000015160
 <CHRDNS>:  TOTDOS      28.9724931915  TOTDOSX     28.9724931915


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000152 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69988798


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.68 s      0.01
  p    1.4790   1.5336    0.0203  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0362   0.0009  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0078   0.0007  -0.00027  0.00001   -0.01
 sum   3.3670   2.9643    0.0660  -0.0000  -0.00105 -0.00002    -1.70 v+c   -1.69
 E_band         1.28637010 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.63 s      1.15
  p    2.5361   0.6582   -0.0178  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5715   2.6067   -0.7572  -0.0120   0.03745 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0074   0.0006  -0.00017  0.00002   -0.01
 sum  20.6251   3.8951   -0.7665  -0.0127   0.03734 -0.00038    -2.72 v+c   -1.58
 E_band         2.22562637 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.22 s      4.85
  p    2.3460   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1292   3.5932   -0.3289  -0.0499   0.01237  0.00071     0.37 cor    4.83
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9753   4.9877   -0.3271  -0.0518   0.01235  0.00069    -4.88 v+c   -0.05
 E_band         2.87466897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.56 s      8.92
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0959   4.5978    0.2487  -0.0892  -0.01618  0.00077     0.66 cor    8.88
  f    0.3438   0.0604    0.0071   0.0005  -0.00018  0.00001   -0.01
 sum  17.8585   6.0656    0.2552  -0.0921  -0.01615  0.00075    -6.91 v+c    1.97
 E_band         3.50522114 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0078   0.0003  -0.00000 -0.00000     1.21 s      0.04
  p    1.4089   1.5386    0.0204  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0127  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0143  -0.0021   0.00085  0.00000     1.24 v+c    1.28
 E_band         1.26221528 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.67 s      0.27
  p    1.9017   0.7294    0.0103  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3505   2.5898    0.2556  -0.0026  -0.01193  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8100   3.9391    0.2715  -0.0047  -0.01230  0.00008    -0.62 v+c   -0.35
 E_band         2.15842044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0065   0.0001  -0.00000 -0.00000     0.78 s     -1.62
  p    1.8150   0.7871    0.0123  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3568   3.5850    0.4816   0.0168  -0.01643 -0.00052    -0.20 cor   -1.61
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7187   5.0295    0.4995   0.0155  -0.01680 -0.00052     0.59 v+c   -1.02
 E_band         2.80028996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0021  -0.00000 -0.00000    12.64 s    -22.25
  p    1.8031   0.8184    0.0098   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3048   4.6082    0.7636   0.2228   0.06921 -0.00330    -2.21 cor  -22.15
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6478   6.1095    0.7794   0.2266   0.06889 -0.00331    10.40 v+c  -11.76
 E_band         3.45150658 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9725   9.0000             0.0177           -0.00056
 E_band         4.88188020 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964312151380911     
 <SCF>:   QEL    21.895133898798125     
 <SCF>:   QEL    22.987732681842115     
 <SCF>:   QEL    24.065616529077307     
 <SCF>:   QEL    13.014620951582772     
 <SCF>:   QEL    21.939059676025057     
 <SCF>:   QEL    23.029485635285216     
 <SCF>:   QEL    24.109511023248523     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328566

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.4057D-06     B =  1.5067D-06
     rms-error for type  2:  V =  1.2801D-05     B =  1.9095D-06
     rms-error for type  3:  V =  3.6174D-06     B =  7.4157D-06
     rms-error for type  4:  V =  1.0874D-06     B =  7.8936D-06
     rms-error for type  5:  V =  2.7205D-06     B =  2.6511D-06
     rms-error for type  6:  V =  2.7817D-06     B =  3.2025D-06
     rms-error for type  7:  V =  1.4414D-06     B =  1.3285D-06
     rms-error for type  8:  V =  1.1373D-05     B =  1.1011D-05
     iter. 111     average:  V =  1.2801D-05     B =  1.1011D-05

     execution time for last iteration        13.404 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.128E-04 0.110E-04 EF  0.69989  0.00000 D  28.972 M   0.0177  -0.0006
     ETOT      -3090.30328566    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.029323     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109016
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203577     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737242
          Cr     4  24   2  p  3/2     -40.103651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648565     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136359
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097279
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220298     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064658     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752955
          Cr     8  24   2  p  3/2     -40.119356     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502684     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471761
          Cr     8  24   3  p  3/2      -2.394972     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722710      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720692       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100051       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097826        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175309        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174433        -1182.081    -0.332
   1   2p1/2 -1/2   1   5      -3.99405743        -6004.309     0.332
   1   2p3/2  1/2  -2   3      -3.96173558         1180.475     0.334
   1   2p1/2  1/2   1   3      -3.99406619         6005.913    -0.334
   1   2p3/2  3/2  -2   3      -3.96172684         3543.832     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    -355.61973146     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972406      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036626      -154129.241    -0.999
   2   2s1/2  1/2  -1   3     -38.13011405       154130.584     0.999
                                                      1.343    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320050       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313317        -8618.939    -0.332
   2   2p1/2 -1/2   1   5     -31.68606749       -45064.783     0.332
   2   2p3/2  1/2  -2   3     -31.26306587         8612.049     0.333
   2   2p1/2  1/2   1   3     -31.68613352        45071.442    -0.332
   2   2p3/2  3/2  -2   3     -31.26299859        25846.588     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825801       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752450        21220.318     1.000
                                                     -0.229     0.000

   2   3p3/2 -3/2  -2  14      -1.63635797        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611438        -1001.524    -0.320
   2   3p1/2 -1/2   1   5      -1.68396929        -5173.940     0.320
   2   3p3/2  1/2  -2   3      -1.63587324          976.465     0.347
   2   3p1/2  1/2   1   3      -1.68421083         5199.054    -0.346
   2   3p3/2  3/2  -2   3      -1.63563449         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.140
                                      (S)             1.149
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000547

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932816     -2023733.195    -0.991
   3   1s1/2  1/2  -1   2    -392.02931702      2023733.375     0.991
                                                      0.179    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527397      -180154.585    -0.998
   3   2s1/2  1/2  -1   3     -42.98403637       180161.371     0.998
                                                      6.786    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921117       -30275.537    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888541       -10107.946    -0.331
   3   2p1/2 -1/2   1   5     -36.10885670       -52998.174     0.330
   3   2p3/2  1/2  -2   3     -35.58856004        10076.215     0.334
   3   2p1/2  1/2   1   3     -36.10917533        53028.742    -0.333
   3   2p3/2  3/2  -2   3     -35.58823508        30276.685     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93326135       -25388.104    -1.000
   3   3s1/2  1/2  -1   3      -3.93004270        25386.002     1.000
                                                     -2.102     0.000

   3   3p3/2 -3/2  -2  14      -2.01569565        -3599.226    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460888        -1255.469    -0.286
   3   3p1/2 -1/2   1   5      -2.07505419        -6265.649     0.286
   3   3p3/2  1/2  -2   4      -2.01355995         1151.601     0.378
   3   3p1/2  1/2   1   4      -2.07610624         6369.998    -0.377
   3   3p3/2  3/2  -2   3      -2.01254517         3598.733     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.836
                                      (S)             4.863
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000960

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358913     -2312159.050    -0.990
   4   1s1/2  1/2  -1   2    -430.20356514      2312159.507     0.990
                                                      0.457    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037203      -209101.501    -0.998
   4   2s1/2  1/2  -1   3     -48.04769177       209116.373     0.998
                                                     14.871    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470230       -35185.225    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399967       -11761.630    -0.330
   4   2p1/2 -1/2   1   5     -40.73690093       -61851.475     0.329
   4   2p3/2  1/2  -2   3     -40.10329856        11696.341     0.336
   4   2p1/2  1/2   1   3     -40.73758663        61914.215    -0.334
   4   2p3/2  3/2  -2   3     -40.10259895        35187.735     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49182318       -29942.473    -1.000
   4   3s1/2  1/2  -1   3      -4.48552001        29936.086     1.000
                                                     -6.386     0.000

   4   3p3/2 -3/2  -2  14      -2.38476872        -4284.973    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261334        -1535.899    -0.259
   4   3p1/2 -1/2   1   5      -2.45749384        -7453.528     0.259
   4   3p3/2  1/2  -2   4      -2.38057589         1342.723     0.401
   4   3p1/2  1/2   1   4      -2.45954048         7648.140    -0.401
   4   3p3/2  3/2  -2   3      -2.37863894         4283.535     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.902
                                      (S)             8.942
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000744

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300151      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300771       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998603       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998877        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093177        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093255        -1182.346    -0.333
   5   2p1/2 -1/2   1   6      -4.01328876        -6010.925     0.333
   5   2p3/2  1/2  -2   3      -3.98093334         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328796         6010.776    -0.333
   5   2p3/2  3/2  -2   2      -3.98093412         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857045     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.64855873      1761353.692     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139433      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135794       154128.740     0.999
                                                      0.142    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401126       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400004        -8615.862    -0.333
   6   2p1/2 -1/2   1   5     -31.71697757       -45066.454     0.332
   6   2p3/2  1/2  -2   3     -31.29398882         8614.712     0.333
   6   2p1/2  1/2   1   3     -31.71698868        45067.582    -0.332
   6   2p3/2  3/2  -2   2     -31.29397760        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226088       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214264        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837549        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833357         -993.841    -0.331
   6   3p1/2 -1/2   1   5      -1.70656368        -5199.660     0.331
   6   3p3/2  1/2  -2   3      -1.65829173          989.503     0.336
   6   3p1/2  1/2   1   3      -1.70660535         5203.965    -0.335
   6   3p3/2  3/2  -2   3      -1.65824997         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.266
                                      (S)             0.268
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000228

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610978     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05610239      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186607      -180159.306    -0.998
   7   2s1/2  1/2  -1   3     -43.01230423       180156.849     0.998
                                                     -2.457     0.000

   7   2p3/2 -3/2  -2   9     -35.61589967       -30276.176    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601330       -10086.452    -0.333
   7   2p1/2 -1/2   1   5     -36.13641512       -53018.560     0.332
   7   2p3/2  1/2  -2   3     -35.61612699        10097.537     0.332
   7   2p1/2  1/2   1   3     -36.13630390        53007.898    -0.331
   7   2p3/2  3/2  -2   3     -35.61624072        30275.759     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405772       -25415.273    -1.000
   7   3s1/2  1/2  -1   3      -3.95518178        25416.130     1.000
                                                      0.857    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516465        -3605.866    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552463        -1184.465    -0.349
   7   3p1/2 -1/2   1   5      -2.09746580        -6351.220     0.349
   7   3p3/2  1/2  -2   3      -2.03588886         1220.448     0.317
   7   3p1/2  1/2   1   3      -2.09710024         6315.026    -0.317
   7   3p3/2  3/2  -2   3      -2.03625749         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.614
                                      (S)            -1.622
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000210

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22028201     -2312162.990    -0.990
   8   1s1/2  1/2  -1   2    -430.22031473      2312161.891     0.990
                                                     -1.099     0.000

   8   2s1/2 -1/2  -1   7     -48.06128612      -209129.165    -0.998
   8   2s1/2  1/2  -1   3     -48.06803099       209091.614     0.998
                                                    -37.551     0.000

   8   2p3/2 -3/2  -2   9     -40.11671422       -35190.025    -0.998
   8   2p3/2 -1/2  -2   4     -40.11846582       -11647.957    -0.340
   8   2p1/2 -1/2   1   5     -40.75382602       -61961.440     0.339
   8   2p3/2  1/2  -2   3     -40.12022689        11811.956     0.325
   8   2p1/2  1/2   1   3     -40.75210392        61803.879    -0.324
   8   2p3/2  3/2  -2   3     -40.12199761        35183.683     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49477821       -29945.263    -1.000
   8   3s1/2  1/2  -1   3      -4.51059066        29961.617     1.000
                                                     16.353    -0.000

   8   3p3/2 -3/2  -2  14      -2.38728950        -4286.224    -1.000
   8   3p3/2 -1/2  -2   4      -2.39177332        -1253.353    -0.493
   8   3p1/2 -1/2   1   5      -2.47497171        -7746.366     0.492
   8   3p3/2  1/2  -2   4      -2.39680554         1743.716     0.139
   8   3p1/2  1/2   1   4      -2.46991594         7252.305    -0.139
   8   3p3/2  3/2  -2   3      -2.40265533         4289.923     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.199
                                      (S)           -22.296
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001448


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330512017
                  INT       -0.0330512017     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001903409
                  INT       -0.0001903409     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051697
                  INT        0.0000051697     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190596162
                  INT       -0.0190596162     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009623040
                  INT       -0.0009623040     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001022164
                  INT       -0.0001022164     RAT   1.0000000000
 IT   3  charge   DNS        0.0056454257
                  INT        0.0056454257     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038190160
                  INT       -0.0038190160     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000682149
                  INT        0.0000682149     RAT   1.0000000000
 IT   4  charge   DNS        0.0164914204
                  INT        0.0164914204     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037250999
                  INT       -0.0037250999     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000146747
                  INT       -0.0000146747     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704805
                  INT       -0.0332704805     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002541420
                  INT       -0.0002541420     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004896
                  INT        0.0000004896     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523837643
                  INT       -0.0523837643     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009810433
                  INT       -0.0009810433     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000144761
                  INT        0.0000144761     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486252074
                  INT       -0.0486252074     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001617829
                  INT       -0.0001617829     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000817924
                  INT       -0.0000817924     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345802638
                  INT       -0.0345802638     RAT   1.0000000000
 IT   8  spin     DNS        0.0056658473
                  INT        0.0056658473     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004420160
                  INT       -0.0004420160     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999982262
 <SCF>:     TOTDOSEF    28.9725682755  TOTDOSEFX   28.9725682755

 <CHRDNS>:  TOTNOS       8.9999982262  DQ          -0.0000017738
 <CHRDNS>:  TOTDOS      28.9725682755  TOTDOSX     28.9725682755


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000177 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69988805


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.68 s      0.01
  p    1.4790   1.5336    0.0203  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0363   0.0009  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0078   0.0007  -0.00027  0.00001   -0.01
 sum   3.3670   2.9643    0.0662  -0.0000  -0.00105 -0.00002    -1.70 v+c   -1.70
 E_band         1.28637051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.63 s      1.15
  p    2.5361   0.6582   -0.0179  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5716   2.6067   -0.7587  -0.0120   0.03753 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0075   0.0006  -0.00017  0.00002   -0.01
 sum  20.6253   3.8951   -0.7680  -0.0127   0.03741 -0.00038    -2.73 v+c   -1.59
 E_band         2.22562605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.23 s      4.86
  p    2.3460   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1293   3.5932   -0.3296  -0.0500   0.01239  0.00072     0.37 cor    4.84
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9755   4.9877   -0.3278  -0.0519   0.01238  0.00070    -4.89 v+c   -0.05
 E_band         2.87466927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.58 s      8.94
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0960   4.5978    0.2492  -0.0894  -0.01621  0.00077     0.66 cor    8.90
  f    0.3438   0.0604    0.0071   0.0006  -0.00018  0.00001   -0.01
 sum  17.8586   6.0656    0.2558  -0.0923  -0.01618  0.00076    -6.93 v+c    1.97
 E_band         3.50522112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0078   0.0003  -0.00000 -0.00000     1.22 s      0.04
  p    1.4089   1.5386    0.0204  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0127  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0143  -0.0021   0.00085  0.00000     1.24 v+c    1.28
 E_band         1.26221553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.68 s      0.27
  p    1.9017   0.7294    0.0103  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3505   2.5898    0.2561  -0.0026  -0.01195  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8101   3.9391    0.2721  -0.0047  -0.01232  0.00008    -0.62 v+c   -0.35
 E_band         2.15842088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0065   0.0001  -0.00000 -0.00000     0.78 s     -1.62
  p    1.8150   0.7871    0.0123  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3569   3.5850    0.4826   0.0169  -0.01646 -0.00052    -0.20 cor   -1.61
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7188   5.0295    0.5006   0.0155  -0.01684 -0.00052     0.60 v+c   -1.02
 E_band         2.80029068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0022  -0.00000 -0.00000    12.67 s    -22.30
  p    1.8032   0.8184    0.0098   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3046   4.6082    0.7652   0.2232   0.06935 -0.00330    -2.21 cor  -22.20
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6476   6.1095    0.7810   0.2271   0.06903 -0.00332    10.42 v+c  -11.78
 E_band         3.45150438 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9726   9.0000             0.0177           -0.00056
 E_band         4.88188032 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964312397823859     
 <SCF>:   QEL    21.895133528463557     
 <SCF>:   QEL    22.987732644921319     
 <SCF>:   QEL    24.065616617110670     
 <SCF>:   QEL    13.014621052288762     
 <SCF>:   QEL    21.939059849911075     
 <SCF>:   QEL    23.029485857927718     
 <SCF>:   QEL    24.109509951155822     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328566

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.4279D-06     B =  1.5227D-06
     rms-error for type  2:  V =  1.5662D-05     B =  1.9951D-06
     rms-error for type  3:  V =  4.5657D-06     B =  7.4281D-06
     rms-error for type  4:  V =  1.6613D-06     B =  7.7812D-06
     rms-error for type  5:  V =  2.2188D-06     B =  2.6534D-06
     rms-error for type  6:  V =  1.4606D-06     B =  3.2385D-06
     rms-error for type  7:  V =  1.0874D-06     B =  1.3246D-06
     rms-error for type  8:  V =  6.3500D-06     B =  1.0832D-05
     iter. 112     average:  V =  1.5662D-05     B =  1.0832D-05

     execution time for last iteration        13.397 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.157E-04 0.108E-04 EF  0.69989  0.00000 D  28.973 M   0.0177  -0.0006
     ETOT      -3090.30328566    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994061
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.029322     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109015
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203576     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737241
          Cr     4  24   2  p  3/2     -40.103650     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381703     6    18    core     -

          Al     5  13   1  s  1/2    -109.413004     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392201     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658312     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136359
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954619     2    12    core     -
          V      7  23   3  p  1/2      -2.097278
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220295     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064655     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752952
          Cr     8  24   2  p  3/2     -40.119352     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502682     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471758
          Cr     8  24   3  p  3/2      -2.394970     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722685      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720656       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100027       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097789        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175285        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174405        -1182.085    -0.332
   1   2p1/2 -1/2   1   5      -3.99405710        -6004.305     0.332
   1   2p3/2  1/2  -2   3      -3.96173525         1180.471     0.334
   1   2p1/2  1/2   1   3      -3.99406590         6005.917    -0.334
   1   2p3/2  3/2  -2   3      -3.96172646         3543.832     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    -355.61973137     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972394      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036704      -154129.236    -0.999
   2   2s1/2  1/2  -1   3     -38.13011344       154130.587     0.999
                                                      1.351    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320112       -25846.360    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313342        -8618.958    -0.332
   2   2p1/2 -1/2   1   5     -31.68606736       -45064.764     0.332
   2   2p3/2  1/2  -2   3     -31.26306575         8612.030     0.333
   2   2p1/2  1/2   1   3     -31.68613376        45071.460    -0.332
   2   2p3/2  3/2  -2   3     -31.26299810        25846.589     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36826037       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752281        21220.316     1.000
                                                     -0.230     0.000

   2   3p3/2 -3/2  -2  14      -1.63636032        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611536        -1001.596    -0.320
   2   3p1/2 -1/2   1   5      -1.68396899        -5173.868     0.320
   2   3p3/2  1/2  -2   3      -1.63587290          976.398     0.347
   2   3p1/2  1/2   1   3      -1.68421187         5199.120    -0.346
   2   3p3/2  3/2  -2   3      -1.63563284         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.147
                                      (S)             1.155
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000550

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932758     -2023733.195    -0.991
   3   1s1/2  1/2  -1   2    -392.02931638      2023733.375     0.991
                                                      0.180    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527679      -180154.566    -0.998
   3   2s1/2  1/2  -1   3     -42.98403248       180161.389     0.998
                                                      6.823    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921327       -30275.534    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888574       -10108.033    -0.331
   3   2p1/2 -1/2   1   5     -36.10885530       -52998.091     0.330
   3   2p3/2  1/2  -2   3     -35.58855862        10076.129     0.334
   3   2p1/2  1/2   1   3     -36.10917566        53028.825    -0.333
   3   2p3/2  3/2  -2   3     -35.58823189        30276.688     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93326977       -25388.109    -1.000
   3   3s1/2  1/2  -1   3      -3.93003368        25385.995     1.000
                                                     -2.114     0.000

   3   3p3/2 -3/2  -2  14      -2.01570391        -3599.227    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461105        -1255.793    -0.286
   3   3p1/2 -1/2   1   5      -2.07505146        -6265.323     0.286
   3   3p3/2  1/2  -2   4      -2.01355645         1151.361     0.378
   3   3p1/2  1/2   1   4      -2.07610920         6370.239    -0.378
   3   3p3/2  3/2  -2   3      -2.01253636         3598.731     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.862
                                      (S)             4.889
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000965

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358827     -2312159.049    -0.990
   4   1s1/2  1/2  -1   2    -430.20356415      2312159.508     0.990
                                                      0.460    -0.000

   4   2s1/2 -1/2  -1   7     -48.05037866      -209101.460    -0.998
   4   2s1/2  1/2  -1   3     -48.04768361       209116.413     0.998
                                                     14.953    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470732       -35185.218    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400080       -11761.812    -0.330
   4   2p1/2 -1/2   1   5     -40.73689827       -61851.300     0.329
   4   2p3/2  1/2  -2   3     -40.10329582        11696.163     0.336
   4   2p1/2  1/2   1   3     -40.73758775        61914.387    -0.335
   4   2p3/2  3/2  -2   3     -40.10259237        35187.742     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49184016       -29942.489    -1.000
   4   3s1/2  1/2  -1   3      -4.48550223        29936.067     1.000
                                                     -6.422     0.000

   4   3p3/2 -3/2  -2  14      -2.38478526        -4284.977    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261735        -1536.558    -0.259
   4   3p1/2 -1/2   1   5      -2.45748906        -7452.865     0.259
   4   3p3/2  1/2  -2   4      -2.38056873         1342.312     0.402
   4   3p1/2  1/2   1   4      -2.45954693         7648.555    -0.402
   4   3p3/2  3/2  -2   3      -2.37862167         4283.530     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.951
                                      (S)             8.991
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000748

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300127      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300750       345275.436     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998579       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998854        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093153        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093232        -1182.345    -0.333
   5   2p1/2 -1/2   1   6      -4.01328853        -6010.926     0.333
   5   2p3/2  1/2  -2   3      -3.98093310         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328772         6010.776    -0.333
   5   2p3/2  3/2  -2   2      -3.98093389         3547.256     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    -355.64857001     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.64855823      1761353.692     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139406      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135750       154128.740     0.999
                                                      0.143    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401097       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399969        -8615.865    -0.333
   6   2p1/2 -1/2   1   5     -31.71697717       -45066.451     0.332
   6   2p3/2  1/2  -2   3     -31.29398842         8614.709     0.333
   6   2p1/2  1/2   1   3     -31.71698833        45067.585    -0.332
   6   2p3/2  3/2  -2   2     -31.29397715        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226087       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214207        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837550        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833338         -993.852    -0.331
   6   3p1/2 -1/2   1   5      -1.70656329        -5199.650     0.331
   6   3p3/2  1/2  -2   3      -1.65829134          989.492     0.336
   6   3p1/2  1/2   1   3      -1.70660516         5203.975    -0.335
   6   3p3/2  3/2  -2   3      -1.65824937         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.267
                                      (S)             0.269
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000229

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610925     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610181      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186439      -180159.313    -0.998
   7   2s1/2  1/2  -1   3     -43.01230498       180156.842     0.998
                                                     -2.470     0.000

   7   2p3/2 -3/2  -2   9     -35.61589825       -30276.177    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601251       -10086.421    -0.333
   7   2p1/2 -1/2   1   5     -36.13641496       -53018.590     0.332
   7   2p3/2  1/2  -2   3     -35.61612683        10097.568     0.332
   7   2p1/2  1/2   1   3     -36.13630312        53007.868    -0.331
   7   2p3/2  3/2  -2   3     -35.61624119        30275.757     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405418       -25415.271    -1.000
   7   3s1/2  1/2  -1   3      -3.95518448        25416.132     1.000
                                                      0.861    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516119        -3605.866    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552315        -1184.370    -0.349
   7   3p1/2 -1/2   1   5      -2.09746644        -6351.316     0.349
   7   3p3/2  1/2  -2   3      -2.03588940         1220.554     0.317
   7   3p1/2  1/2   1   3      -2.09709885         6314.920    -0.317
   7   3p3/2  3/2  -2   3      -2.03626010         3606.081     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.623
                                      (S)            -1.631
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000211

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22027833     -2312162.993    -0.990
   8   1s1/2  1/2  -1   2    -430.22031123      2312161.888     0.990
                                                     -1.105     0.000

   8   2s1/2 -1/2  -1   7     -48.06126412      -209129.266    -0.998
   8   2s1/2  1/2  -1   3     -48.06804552       209091.512     0.998
                                                    -37.754     0.000

   8   2p3/2 -3/2  -2   9     -40.11669618       -35190.043    -0.998
   8   2p3/2 -1/2  -2   4     -40.11845721       -11647.524    -0.340
   8   2p1/2 -1/2   1   5     -40.75382706       -61961.856     0.339
   8   2p3/2  1/2  -2   3     -40.12022783        11812.411     0.325
   8   2p1/2  1/2   1   3     -40.75209563        61803.442    -0.324
   8   2p3/2  3/2  -2   3     -40.12200819        35183.666     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49473302       -29945.212    -1.000
   8   3s1/2  1/2  -1   3      -4.51063114        29961.654     1.000
                                                     16.442    -0.000

   8   3p3/2 -3/2  -2  14      -2.38724569        -4286.213    -1.000
   8   3p3/2 -1/2  -2   4      -2.39175061        -1252.721    -0.493
   8   3p1/2 -1/2   1   5      -2.47499012        -7747.005     0.493
   8   3p3/2  1/2  -2   4      -2.39680913         1745.817     0.138
   8   3p1/2  1/2   1   4      -2.46990791         7250.192    -0.138
   8   3p3/2  3/2  -2   3      -2.40269478         4289.932     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.320
                                      (S)           -22.417
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001455


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330508734
                  INT       -0.0330508734     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001913499
                  INT       -0.0001913499     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051961
                  INT        0.0000051961     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190621005
                  INT       -0.0190621005     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009673941
                  INT       -0.0009673941     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001027525
                  INT       -0.0001027525     RAT   1.0000000000
 IT   3  charge   DNS        0.0056448963
                  INT        0.0056448963     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038396171
                  INT       -0.0038396171     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000685950
                  INT        0.0000685950     RAT   1.0000000000
 IT   4  charge   DNS        0.0164908133
                  INT        0.0164908133     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037452116
                  INT       -0.0037452116     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000147495
                  INT       -0.0000147495     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704427
                  INT       -0.0332704427     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002554954
                  INT       -0.0002554954     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004917
                  INT        0.0000004917     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523834513
                  INT       -0.0523834513     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009862561
                  INT       -0.0009862561     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000145562
                  INT        0.0000145562     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486239739
                  INT       -0.0486239739     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001624670
                  INT       -0.0001624670     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000822296
                  INT       -0.0000822296     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345748113
                  INT       -0.0345748113     RAT   1.0000000000
 IT   8  spin     DNS        0.0056965959
                  INT        0.0056965959     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004443105
                  INT       -0.0004443105     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999959508
 <SCF>:     TOTDOSEF    28.9727897172  TOTDOSEFX   28.9727897172

 <CHRDNS>:  TOTNOS       8.9999959508  DQ          -0.0000040492
 <CHRDNS>:  TOTDOS      28.9727897172  TOTDOSX     28.9727897172


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000405 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69988819


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.69 s      0.01
  p    1.4791   1.5336    0.0204  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0365   0.0009  -0.00129 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0079   0.0007  -0.00027  0.00001   -0.01
 sum   3.3671   2.9643    0.0665  -0.0000  -0.00106 -0.00002    -1.71 v+c   -1.70
 E_band         1.28637153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.64 s      1.16
  p    2.5361   0.6582   -0.0180  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5720   2.6067   -0.7628  -0.0121   0.03773 -0.00036    -0.04 cor    1.15
  f    0.3688   0.0666    0.0075   0.0006  -0.00017  0.00002   -0.01
 sum  20.6257   3.8951   -0.7722  -0.0128   0.03761 -0.00039    -2.74 v+c   -1.59
 E_band         2.22562527 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.25 s      4.89
  p    2.3460   0.7245   -0.0068  -0.0016   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1297   3.5932   -0.3314  -0.0503   0.01246  0.00072     0.37 cor    4.86
  f    0.3562   0.0633    0.0074   0.0006  -0.00018  0.00002   -0.01
 sum  19.9759   4.9877   -0.3296  -0.0522   0.01244  0.00070    -4.91 v+c   -0.05
 E_band         2.87466995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.62 s      8.99
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0962   4.5978    0.2506  -0.0899  -0.01631  0.00077     0.67 cor    8.95
  f    0.3438   0.0604    0.0072   0.0006  -0.00018  0.00001   -0.01
 sum  17.8588   6.0656    0.2572  -0.0928  -0.01628  0.00076    -6.97 v+c    1.98
 E_band         3.50522072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0079   0.0003  -0.00000 -0.00000     1.22 s      0.04
  p    1.4089   1.5386    0.0205  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0128  -0.0017   0.00112 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0144  -0.0022   0.00086  0.00000     1.25 v+c    1.29
 E_band         1.26221614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.68 s      0.27
  p    1.9018   0.7294    0.0104  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3507   2.5898    0.2575  -0.0026  -0.01201  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8103   3.9391    0.2735  -0.0047  -0.01239  0.00008    -0.62 v+c   -0.36
 E_band         2.15842188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0066   0.0001  -0.00000 -0.00000     0.78 s     -1.63
  p    1.8150   0.7871    0.0124  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3571   3.5850    0.4852   0.0170  -0.01655 -0.00053    -0.21 cor   -1.62
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7191   5.0295    0.5033   0.0156  -0.01692 -0.00052     0.60 v+c   -1.02
 E_band         2.80029243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0022  -0.00000 -0.00000    12.74 s    -22.42
  p    1.8032   0.8184    0.0099   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3039   4.6082    0.7692   0.2244   0.06973 -0.00332    -2.22 cor  -22.32
  f    0.3230   0.0630   -0.0006  -0.0004   0.00007 -0.00000    0.00
 sum  23.6469   6.1095    0.7851   0.2283   0.06941 -0.00334    10.47 v+c  -11.85
 E_band         3.45149918 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9728   9.0000             0.0178           -0.00057
 E_band         4.88188054 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964312950003661     
 <SCF>:   QEL    21.895132775811415     
 <SCF>:   QEL    22.987732525838492     
 <SCF>:   QEL    24.065616389425688     
 <SCF>:   QEL    13.014621278485112     
 <SCF>:   QEL    21.939060151778868     
 <SCF>:   QEL    23.029486281381793     
 <SCF>:   QEL    24.109508321876213     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328568

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  3.8890D-06     B =  1.5949D-06
     rms-error for type  2:  V =  1.8632D-05     B =  2.3052D-06
     rms-error for type  3:  V =  5.5007D-06     B =  7.4435D-06
     rms-error for type  4:  V =  2.1218D-06     B =  7.5366D-06
     rms-error for type  5:  V =  2.1701D-06     B =  2.6888D-06
     rms-error for type  6:  V =  1.2381D-06     B =  3.3789D-06
     rms-error for type  7:  V =  1.2888D-06     B =  1.3235D-06
     rms-error for type  8:  V =  6.0732D-06     B =  1.0338D-05
     iter. 113     average:  V =  1.8632D-05     B =  1.0338D-05

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.186E-04 0.103E-04 EF  0.69989  0.00000 D  28.973 M   0.0178  -0.0006
     ETOT      -3090.30328568    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750990     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684087
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.029323     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109016
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203577     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737242
          Cr     4  24   2  p  3/2     -40.103651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648565     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293995     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097279
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220300     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064661     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752958
          Cr     8  24   2  p  3/2     -40.119358     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502686     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471762
          Cr     8  24   3  p  3/2      -2.394974     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722727      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720716       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100070       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097852        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175326        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174454        -1182.078    -0.332
   1   2p1/2 -1/2   1   5      -3.99405767        -6004.312     0.332
   1   2p3/2  1/2  -2   3      -3.96173582         1180.478     0.334
   1   2p1/2  1/2   1   3      -3.99406639         6005.910    -0.334
   1   2p3/2  3/2  -2   3      -3.96172710         3543.832     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    -355.61973118     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972381      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036566      -154129.243    -0.999
   2   2s1/2  1/2  -1   3     -38.13011434       154130.581     0.999
                                                      1.339    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319997       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313289        -8618.926    -0.332
   2   2p1/2 -1/2   1   5     -31.68606744       -45064.795     0.332
   2   2p3/2  1/2  -2   3     -31.26306583         8612.061     0.333
   2   2p1/2  1/2   1   3     -31.68613324        45071.430    -0.332
   2   2p3/2  3/2  -2   3     -31.26299878        25846.588     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825650       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752559        21220.318     1.000
                                                     -0.228     0.000

   2   3p3/2 -3/2  -2  14      -1.63635647        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611375        -1001.477    -0.320
   2   3p1/2 -1/2   1   5      -1.68396948        -5173.987     0.320
   2   3p3/2  1/2  -2   3      -1.63587347          976.507     0.346
   2   3p1/2  1/2   1   3      -1.68421016         5199.011    -0.346
   2   3p3/2  3/2  -2   3      -1.63563556         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.136
                                      (S)             1.145
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000545

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932814     -2023733.195    -0.991
   3   1s1/2  1/2  -1   2    -392.02931704      2023733.374     0.991
                                                      0.178    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527197      -180154.596    -0.998
   3   2s1/2  1/2  -1   3     -42.98403879       180161.358     0.998
                                                      6.762    -0.000

   3   2p3/2 -3/2  -2   9     -35.58920961       -30275.539    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888502       -10107.889    -0.331
   3   2p1/2 -1/2   1   5     -36.10885745       -52998.229     0.330
   3   2p3/2  1/2  -2   3     -35.58856081        10076.271     0.334
   3   2p1/2  1/2   1   3     -36.10917494        53028.688    -0.333
   3   2p3/2  3/2  -2   3     -35.58823701        30276.683     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93325581       -25388.101    -1.000
   3   3s1/2  1/2  -1   3      -3.93004866        25386.006     1.000
                                                     -2.095     0.000

   3   3p3/2 -3/2  -2  14      -2.01569022        -3599.226    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460747        -1255.255    -0.287
   3   3p1/2 -1/2   1   5      -2.07505601        -6265.863     0.286
   3   3p3/2  1/2  -2   4      -2.01356227         1151.759     0.378
   3   3p1/2  1/2   1   4      -2.07610431         6369.839    -0.377
   3   3p3/2  3/2  -2   3      -2.01255099         3598.734     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.819
                                      (S)             4.845
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000957

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358907     -2312159.050    -0.990
   4   1s1/2  1/2  -1   2    -430.20356516      2312159.506     0.990
                                                      0.455    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036749      -209101.528    -0.998
   4   2s1/2  1/2  -1   3     -48.04769691       209116.345     0.998
                                                     14.817    -0.000

   4   2p3/2 -3/2  -2   9     -40.10469876       -35185.229    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399868       -11761.511    -0.330
   4   2p1/2 -1/2   1   5     -40.73690242       -61851.589     0.329
   4   2p3/2  1/2  -2   3     -40.10330010        11696.458     0.336
   4   2p1/2  1/2   1   3     -40.73758564        61914.103    -0.334
   4   2p3/2  3/2  -2   3     -40.10260302        35187.731     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181206       -29942.462    -1.000
   4   3s1/2  1/2  -1   3      -4.48553168        29936.099     1.000
                                                     -6.363     0.000

   4   3p3/2 -3/2  -2  14      -2.38475789        -4284.971    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261072        -1535.468    -0.260
   4   3p1/2 -1/2   1   5      -2.45749698        -7453.963     0.259
   4   3p3/2  1/2  -2   4      -2.38058059         1342.994     0.401
   4   3p1/2  1/2   1   4      -2.45953627         7647.867    -0.401
   4   3p3/2  3/2  -2   3      -2.37865027         4283.537     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.869
                                      (S)             8.910
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000741

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300170      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300788       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998622       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998894        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093195        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093273        -1182.346    -0.333
   5   2p1/2 -1/2   1   6      -4.01328893        -6010.925     0.333
   5   2p3/2  1/2  -2   3      -3.98093351         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328814         6010.776    -0.333
   5   2p3/2  3/2  -2   2      -3.98093429         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857055     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.64855887      1761353.692     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139448      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135821       154128.740     0.999
                                                      0.141    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401140       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400022        -8615.860    -0.333
   6   2p1/2 -1/2   1   5     -31.71697778       -45066.456     0.332
   6   2p3/2  1/2  -2   3     -31.29398904         8614.714     0.333
   6   2p1/2  1/2   1   3     -31.71698886        45067.580    -0.332
   6   2p3/2  3/2  -2   2     -31.29397785        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226090       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214306        21258.632     1.000
                                                      0.073    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837549        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833372         -993.834    -0.331
   6   3p1/2 -1/2   1   5      -1.70656396        -5199.667     0.331
   6   3p3/2  1/2  -2   3      -1.65829202          989.510     0.336
   6   3p1/2  1/2   1   3      -1.70660549         5203.958    -0.335
   6   3p3/2  3/2  -2   3      -1.65825039         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000227

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610991     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610254      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186713      -180159.301    -0.998
   7   2s1/2  1/2  -1   3     -43.01230368       180156.853     0.998
                                                     -2.448     0.000

   7   2p3/2 -3/2  -2   9     -35.61590054       -30276.175    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601376       -10086.472    -0.333
   7   2p1/2 -1/2   1   5     -36.13641516       -53018.541     0.332
   7   2p3/2  1/2  -2   3     -35.61612703        10097.517     0.332
   7   2p1/2  1/2   1   3     -36.13630435        53007.918    -0.331
   7   2p3/2  3/2  -2   3     -35.61624034        30275.759     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95406009       -25415.275    -1.000
   7   3s1/2  1/2  -1   3      -3.95518003        25416.128     1.000
                                                      0.854    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516695        -3605.867    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552562        -1184.527    -0.349
   7   3p1/2 -1/2   1   5      -2.09746540        -6351.158     0.349
   7   3p3/2  1/2  -2   3      -2.03588852         1220.379     0.317
   7   3p1/2  1/2   1   3      -2.09710118         6315.095    -0.317
   7   3p3/2  3/2  -2   3      -2.03625579         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.608
                                      (S)            -1.616
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000209

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22028402     -2312162.987    -0.990
   8   1s1/2  1/2  -1   2    -430.22031662      2312161.892     0.990
                                                     -1.095     0.000

   8   2s1/2 -1/2  -1   7     -48.06130055      -209129.098    -0.998
   8   2s1/2  1/2  -1   3     -48.06802139       209091.681     0.998
                                                    -37.417     0.000

   8   2p3/2 -3/2  -2   9     -40.11672600       -35190.014    -0.998
   8   2p3/2 -1/2  -2   4     -40.11847139       -11648.242    -0.340
   8   2p1/2 -1/2   1   5     -40.75382525       -61961.166     0.339
   8   2p3/2  1/2  -2   3     -40.12022620        11811.657     0.325
   8   2p1/2  1/2   1   3     -40.75210929        61804.167    -0.324
   8   2p3/2  3/2  -2   3     -40.12199057        35183.694     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49480800       -29945.297    -1.000
   8   3s1/2  1/2  -1   3      -4.51056413        29961.592     1.000
                                                     16.295    -0.000

   8   3p3/2 -3/2  -2  14      -2.38731838        -4286.232    -1.000
   8   3p3/2 -1/2  -2   4      -2.39178832        -1253.770    -0.492
   8   3p1/2 -1/2   1   5      -2.47495972        -7745.945     0.492
   8   3p3/2  1/2  -2   4      -2.39680324         1742.337     0.140
   8   3p1/2  1/2   1   4      -2.46992133         7253.693    -0.140
   8   3p3/2  3/2  -2   3      -2.40262947         4289.918     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.120
                                      (S)           -22.217
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001443


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330514898
                  INT       -0.0330514898     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001896758
                  INT       -0.0001896758     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051524
                  INT        0.0000051524     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190576379
                  INT       -0.0190576379     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009590319
                  INT       -0.0009590319     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001018599
                  INT       -0.0001018599     RAT   1.0000000000
 IT   3  charge   DNS        0.0056457959
                  INT        0.0056457959     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038054936
                  INT       -0.0038054936     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000679658
                  INT        0.0000679658     RAT   1.0000000000
 IT   4  charge   DNS        0.0164915627
                  INT        0.0164915627     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037118810
                  INT       -0.0037118810     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000146257
                  INT       -0.0000146257     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332705425
                  INT       -0.0332705425     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002532548
                  INT       -0.0002532548     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004883
                  INT        0.0000004883     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523841053
                  INT       -0.0523841053     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009776128
                  INT       -0.0009776128     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000144223
                  INT        0.0000144223     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486262453
                  INT       -0.0486262453     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001613199
                  INT       -0.0001613199     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000815074
                  INT       -0.0000815074     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345840744
                  INT       -0.0345840744     RAT   1.0000000000
 IT   8  spin     DNS        0.0056456744
                  INT        0.0056456744     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004405115
                  INT       -0.0004405115     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000073598
 <SCF>:     TOTDOSEF    28.9723343095  TOTDOSEFX   28.9723343095

 <CHRDNS>:  TOTNOS       9.0000073598  DQ           0.0000073598
 <CHRDNS>:  TOTDOS      28.9723343095  TOTDOSX     28.9723343095


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000736 els.
 E_F CORRECTION     -0.00000025
 NEW FERMI ENERGY    0.69988793


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.68 s      0.01
  p    1.4790   1.5336    0.0202  -0.0010   0.00050 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0362   0.0009  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0078   0.0007  -0.00027  0.00001   -0.01
 sum   3.3670   2.9643    0.0659  -0.0000  -0.00105 -0.00002    -1.70 v+c   -1.69
 E_band         1.28636975 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.62 s      1.14
  p    2.5360   0.6582   -0.0178  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5713   2.6067   -0.7560  -0.0120   0.03740 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0074   0.0006  -0.00017  0.00002   -0.01
 sum  20.6249   3.8951   -0.7653  -0.0127   0.03728 -0.00038    -2.72 v+c   -1.58
 E_band         2.22562634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.21 s      4.85
  p    2.3459   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1290   3.5932   -0.3285  -0.0499   0.01235  0.00071     0.37 cor    4.82
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9751   4.9877   -0.3266  -0.0518   0.01234  0.00069    -4.87 v+c   -0.05
 E_band         2.87466859 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.55 s      8.91
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0958   4.5978    0.2483  -0.0891  -0.01615  0.00077     0.66 cor    8.87
  f    0.3438   0.0604    0.0071   0.0005  -0.00018  0.00001   -0.01
 sum  17.8583   6.0656    0.2548  -0.0919  -0.01612  0.00075    -6.90 v+c    1.96
 E_band         3.50522099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0078   0.0003  -0.00000 -0.00000     1.21 s      0.04
  p    1.4089   1.5386    0.0204  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0127  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8366   3.0146    0.0142  -0.0021   0.00085  0.00000     1.24 v+c    1.28
 E_band         1.26221504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.67 s      0.27
  p    1.9017   0.7294    0.0103  -0.0014  -0.00043  0.00001     0.02 ns    -0.00
  d   11.3504   2.5898    0.2552  -0.0025  -0.01191  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00000    0.01
 sum  13.8099   3.9391    0.2711  -0.0046  -0.01228  0.00008    -0.62 v+c   -0.35
 E_band         2.15842003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0065   0.0001  -0.00000 -0.00000     0.78 s     -1.62
  p    1.8150   0.7871    0.0123  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3567   3.5850    0.4808   0.0168  -0.01640 -0.00052    -0.20 cor   -1.61
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7186   5.0295    0.4988   0.0155  -0.01678 -0.00052     0.59 v+c   -1.01
 E_band         2.80028937 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0021  -0.00000 -0.00000    12.62 s    -22.22
  p    1.8031   0.8184    0.0098   0.0021  -0.00039 -0.00001    -0.04 ns     0.10
  d   21.3050   4.6082    0.7625   0.2224   0.06911 -0.00329    -2.20 cor  -22.12
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6480   6.1095    0.7783   0.2263   0.06878 -0.00331    10.38 v+c  -11.74
 E_band         3.45150855 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9723   9.0000             0.0176           -0.00056
 E_band         4.88188001 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964311952322564     
 <SCF>:   QEL    21.895133745094018     
 <SCF>:   QEL    22.987732498641556     
 <SCF>:   QEL    24.065616301785667     
 <SCF>:   QEL    13.014620819475796     
 <SCF>:   QEL    21.939059465763108     
 <SCF>:   QEL    23.029485460169060     
 <SCF>:   QEL    24.109512544302799     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328566

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.5000D-06     B =  1.5418D-06
     rms-error for type  2:  V =  1.4649D-05     B =  1.9291D-06
     rms-error for type  3:  V =  4.0596D-06     B =  7.4757D-06
     rms-error for type  4:  V =  2.4407D-06     B =  8.0577D-06
     rms-error for type  5:  V =  4.9381D-06     B =  2.7049D-06
     rms-error for type  6:  V =  6.0819D-06     B =  3.2373D-06
     rms-error for type  7:  V =  3.7217D-06     B =  1.3476D-06
     rms-error for type  8:  V =  2.2866D-05     B =  1.1088D-05
     iter. 114     average:  V =  2.2866D-05     B =  1.1088D-05

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.229E-04 0.111E-04 EF  0.69989 -0.00000 D  28.972 M   0.0176  -0.0006
     ETOT      -3090.30328566    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750990     2     4    core     -
          Al     1  13   2  p  1/2      -3.994062
          Al     1  13   2  p  3/2      -3.961740     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367891     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684087
          Ti     2  22   3  p  3/2      -1.635996     6    18    core     -

          V      3  23   1  s  1/2    -392.029323     2     2    core     -
          V      3  23   2  s  1/2     -42.984655     2     4    core     -
          V      3  23   2  p  1/2     -36.109016
          V      3  23   2  p  3/2     -35.588723     6    10    core     -
          V      3  23   3  s  1/2      -3.931652     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014121     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203577     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737243
          Cr     4  24   2  p  3/2     -40.103651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458408
          Cr     4  24   3  p  3/2      -2.381704     6    18    core     -

          Al     5  13   1  s  1/2    -109.413005     2     2    core     -
          Al     5  13   2  s  1/2      -6.769988     2     4    core     -
          Al     5  13   2  p  1/2      -4.013289
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648565     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716983
          Ti     6  22   2  p  3/2     -31.293995     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392202     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706585
          Ti     6  22   3  p  3/2      -1.658313     6    18    core     -

          V      7  23   1  s  1/2    -392.056106     2     2    core     -
          V      7  23   2  s  1/2     -43.012085     2     4    core     -
          V      7  23   2  p  1/2     -36.136360
          V      7  23   2  p  3/2     -35.616070     6    10    core     -
          V      7  23   3  s  1/2      -3.954620     2    12    core     -
          V      7  23   3  p  1/2      -2.097279
          V      7  23   3  p  3/2      -2.035711     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220300     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064661     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752958
          Cr     8  24   2  p  3/2     -40.119358     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502686     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471762
          Cr     8  24   3  p  3/2      -2.394974     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722727      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720717       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100071       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097853        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175327        -3543.831    -1.000
   1   2p3/2 -1/2  -2   3      -3.96174455        -1182.078    -0.332
   1   2p1/2 -1/2   1   5      -3.99405768        -6004.312     0.332
   1   2p3/2  1/2  -2   3      -3.96173583         1180.478     0.334
   1   2p1/2  1/2   1   3      -3.99406640         6005.910    -0.334
   1   2p3/2  3/2  -2   3      -3.96172712         3543.832     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    -355.61973118     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972381      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036563      -154129.243    -0.999
   2   2s1/2  1/2  -1   3     -38.13011437       154130.581     0.999
                                                      1.338    -0.000

   2   2p3/2 -3/2  -2  10     -31.26319996       -25846.361    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313288        -8618.926    -0.332
   2   2p1/2 -1/2   1   5     -31.68606744       -45064.795     0.332
   2   2p3/2  1/2  -2   3     -31.26306583         8612.062     0.333
   2   2p1/2  1/2   1   3     -31.68613323        45071.430    -0.332
   2   2p3/2  3/2  -2   3     -31.26299881        25846.588     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36825642       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752566        21220.318     1.000
                                                     -0.228     0.000

   2   3p3/2 -3/2  -2  14      -1.63635640        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611372        -1001.475    -0.320
   2   3p1/2 -1/2   1   5      -1.68396950        -5173.989     0.320
   2   3p3/2  1/2  -2   3      -1.63587349          976.510     0.346
   2   3p1/2  1/2   1   3      -1.68421014         5199.009    -0.346
   2   3p3/2  3/2  -2   3      -1.63563562         2966.130     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.136
                                      (S)             1.145
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000545

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932815     -2023733.195    -0.991
   3   1s1/2  1/2  -1   2    -392.02931705      2023733.374     0.991
                                                      0.178    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527187      -180154.597    -0.998
   3   2s1/2  1/2  -1   3     -42.98403892       180161.358     0.998
                                                      6.761    -0.000

   3   2p3/2 -3/2  -2   9     -35.58920954       -30275.539    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888500       -10107.886    -0.331
   3   2p1/2 -1/2   1   5     -36.10885749       -52998.232     0.330
   3   2p3/2  1/2  -2   3     -35.58856086        10076.274     0.334
   3   2p1/2  1/2   1   3     -36.10917493        53028.685    -0.333
   3   2p3/2  3/2  -2   3     -35.58823711        30276.683     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93325552       -25388.101    -1.000
   3   3s1/2  1/2  -1   3      -3.93004898        25386.006     1.000
                                                     -2.095     0.000

   3   3p3/2 -3/2  -2  14      -2.01568994        -3599.225    -1.000
   3   3p3/2 -1/2  -2   4      -2.01460739        -1255.244    -0.287
   3   3p1/2 -1/2   1   5      -2.07505611        -6265.874     0.286
   3   3p3/2  1/2  -2   4      -2.01356240         1151.768     0.377
   3   3p1/2  1/2   1   4      -2.07610421         6369.831    -0.377
   3   3p3/2  3/2  -2   3      -2.01255130         3598.734     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.818
                                      (S)             4.844
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000956

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358907     -2312159.050    -0.990
   4   1s1/2  1/2  -1   2    -430.20356517      2312159.506     0.990
                                                      0.455    -0.000

   4   2s1/2 -1/2  -1   7     -48.05036724      -209101.529    -0.998
   4   2s1/2  1/2  -1   3     -48.04769719       209116.344     0.998
                                                     14.815    -0.000

   4   2p3/2 -3/2  -2   9     -40.10469857       -35185.229    -0.998
   4   2p3/2 -1/2  -2   3     -40.10399862       -11761.505    -0.330
   4   2p1/2 -1/2   1   5     -40.73690250       -61851.595     0.329
   4   2p3/2  1/2  -2   3     -40.10330018        11696.465     0.336
   4   2p1/2  1/2   1   3     -40.73758558        61914.097    -0.334
   4   2p3/2  3/2  -2   3     -40.10260324        35187.730     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181145       -29942.461    -1.000
   4   3s1/2  1/2  -1   3      -4.48553232        29936.099     1.000
                                                     -6.362     0.000

   4   3p3/2 -3/2  -2  14      -2.38475730        -4284.970    -1.000
   4   3p3/2 -1/2  -2   4      -2.38261057        -1535.444    -0.260
   4   3p1/2 -1/2   1   5      -2.45749716        -7453.987     0.259
   4   3p3/2  1/2  -2   4      -2.38058085         1343.008     0.401
   4   3p1/2  1/2   1   4      -2.45953604         7647.852    -0.401
   4   3p3/2  3/2  -2   3      -2.37865089         4283.537     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.868
                                      (S)             8.908
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000741

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300172      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300789       345275.435     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998623       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998895        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093197        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093275        -1182.346    -0.333
   5   2p1/2 -1/2   1   6      -4.01328895        -6010.925     0.333
   5   2p3/2  1/2  -2   3      -3.98093352         1182.490     0.333
   5   2p1/2  1/2   1   3      -4.01328815         6010.777    -0.333
   5   2p3/2  3/2  -2   2      -3.98093430         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.041
                                      (S)             0.041
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64857056     -1761353.640    -0.992
   6   1s1/2  1/2  -1   2    -355.64855888      1761353.692     0.992
                                                      0.052    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139449      -154128.598    -0.999
   6   2s1/2  1/2  -1   2     -38.16135823       154128.740     0.999
                                                      0.141    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401141       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29400023        -8615.860    -0.333
   6   2p1/2 -1/2   1   5     -31.71697779       -45066.456     0.332
   6   2p3/2  1/2  -2   3     -31.29398905         8614.714     0.333
   6   2p1/2  1/2   1   3     -31.71698887        45067.580    -0.332
   6   2p3/2  3/2  -2   2     -31.29397787        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226091       -21258.558    -1.000
   6   3s1/2  1/2  -1   3      -3.39214308        21258.632     1.000
                                                      0.073    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837549        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833372         -993.834    -0.331
   6   3p1/2 -1/2   1   5      -1.70656398        -5199.668     0.331
   6   3p3/2  1/2  -2   3      -1.65829203          989.510     0.336
   6   3p1/2  1/2   1   3      -1.70660550         5203.957    -0.335
   6   3p3/2  3/2  -2   3      -1.65825041         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000227

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610992     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610254      2023733.604     0.991
                                                     -0.022     0.000

   7   2s1/2 -1/2  -1   7     -43.01186719      -180159.301    -0.998
   7   2s1/2  1/2  -1   3     -43.01230366       180156.854     0.998
                                                     -2.447     0.000

   7   2p3/2 -3/2  -2   9     -35.61590059       -30276.175    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601378       -10086.473    -0.333
   7   2p1/2 -1/2   1   5     -36.13641517       -53018.540     0.332
   7   2p3/2  1/2  -2   3     -35.61612703        10097.516     0.332
   7   2p1/2  1/2   1   3     -36.13630438        53007.919    -0.331
   7   2p3/2  3/2  -2   3     -35.61624032        30275.759     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95406021       -25415.275    -1.000
   7   3s1/2  1/2  -1   3      -3.95517993        25416.128     1.000
                                                      0.853    -0.000

   7   3p3/2 -3/2  -2  14      -2.03516707        -3605.867    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552568        -1184.531    -0.349
   7   3p1/2 -1/2   1   5      -2.09746537        -6351.154     0.349
   7   3p3/2  1/2  -2   3      -2.03588850         1220.375     0.317
   7   3p1/2  1/2   1   3      -2.09710123         6315.099    -0.317
   7   3p3/2  3/2  -2   3      -2.03625569         3606.080     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.608
                                      (S)            -1.616
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000209

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22028413     -2312162.987    -0.990
   8   1s1/2  1/2  -1   2    -430.22031673      2312161.892     0.990
                                                     -1.095     0.000

   8   2s1/2 -1/2  -1   7     -48.06130134      -209129.094    -0.998
   8   2s1/2  1/2  -1   3     -48.06802087       209091.684     0.998
                                                    -37.410     0.000

   8   2p3/2 -3/2  -2   9     -40.11672665       -35190.013    -0.998
   8   2p3/2 -1/2  -2   4     -40.11847170       -11648.258    -0.340
   8   2p1/2 -1/2   1   5     -40.75382521       -61961.151     0.339
   8   2p3/2  1/2  -2   3     -40.12022616        11811.640     0.325
   8   2p1/2  1/2   1   3     -40.75210958        61804.183    -0.324
   8   2p3/2  3/2  -2   3     -40.12199019        35183.695     0.998
                                                      0.096     0.000

   8   3s1/2 -1/2  -1  11      -4.49480963       -29945.299    -1.000
   8   3s1/2  1/2  -1   3      -4.51056269        29961.591     1.000
                                                     16.292    -0.000

   8   3p3/2 -3/2  -2  14      -2.38731995        -4286.232    -1.000
   8   3p3/2 -1/2  -2   4      -2.39178914        -1253.792    -0.492
   8   3p1/2 -1/2   1   5      -2.47495906        -7745.922     0.492
   8   3p3/2  1/2  -2   4      -2.39680311         1742.262     0.140
   8   3p1/2  1/2   1   4      -2.46992162         7253.768    -0.140
   8   3p3/2  3/2  -2   3      -2.40262807         4289.918     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.116
                                      (S)           -22.213
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001442


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330514315
                  INT       -0.0330514315     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001896414
                  INT       -0.0001896414     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000051514
                  INT        0.0000051514     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190578983
                  INT       -0.0190578983     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009587940
                  INT       -0.0009587940     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001018433
                  INT       -0.0001018433     RAT   1.0000000000
 IT   3  charge   DNS        0.0056457700
                  INT        0.0056457700     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038047377
                  INT       -0.0038047377     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000679518
                  INT        0.0000679518     RAT   1.0000000000
 IT   4  charge   DNS        0.0164918042
                  INT        0.0164918042     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037111645
                  INT       -0.0037111645     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000146227
                  INT       -0.0000146227     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332705091
                  INT       -0.0332705091     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002532041
                  INT       -0.0002532041     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004881
                  INT        0.0000004881     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523839943
                  INT       -0.0523839943     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009774281
                  INT       -0.0009774281     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000144205
                  INT        0.0000144205     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486260732
                  INT       -0.0486260732     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001613055
                  INT       -0.0001613055     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000814895
                  INT       -0.0000814895     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345839965
                  INT       -0.0345839965     RAT   1.0000000000
 IT   8  spin     DNS        0.0056445480
                  INT        0.0056445480     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004404247
                  INT       -0.0004404247     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000002960
 <SCF>:     TOTDOSEF    28.9724149412  TOTDOSEFX   28.9724149412

 <CHRDNS>:  TOTNOS       9.0000002960  DQ           0.0000002960
 <CHRDNS>:  TOTDOS      28.9724149412  TOTDOSX     28.9724149412


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000030 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69988792


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.68 s      0.01
  p    1.4790   1.5336    0.0202  -0.0010   0.00050 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0362   0.0009  -0.00128 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0078   0.0007  -0.00027  0.00001   -0.01
 sum   3.3670   2.9643    0.0659  -0.0000  -0.00105 -0.00002    -1.70 v+c   -1.69
 E_band         1.28636972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.62 s      1.14
  p    2.5360   0.6582   -0.0178  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5714   2.6067   -0.7559  -0.0120   0.03739 -0.00036    -0.04 cor    1.14
  f    0.3688   0.0666    0.0074   0.0006  -0.00017  0.00002   -0.01
 sum  20.6250   3.8951   -0.7652  -0.0126   0.03728 -0.00038    -2.72 v+c   -1.58
 E_band         2.22562627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0009  -0.00000  0.00000    -5.21 s      4.84
  p    2.3459   0.7245   -0.0068  -0.0015   0.00017 -0.00003    -0.02 ns    -0.03
  d   17.1291   3.5932   -0.3284  -0.0498   0.01235  0.00071     0.37 cor    4.82
  f    0.3562   0.0633    0.0073   0.0006  -0.00018  0.00002   -0.01
 sum  19.9752   4.9877   -0.3266  -0.0518   0.01233  0.00069    -4.87 v+c   -0.05
 E_band         2.87466852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0014  -0.0013  -0.00000  0.00000    -7.55 s      8.91
  p    2.2755   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0959   4.5978    0.2483  -0.0891  -0.01615  0.00077     0.66 cor    8.87
  f    0.3438   0.0604    0.0071   0.0005  -0.00018  0.00001   -0.01
 sum  17.8584   6.0656    0.2548  -0.0919  -0.01612  0.00075    -6.90 v+c    1.96
 E_band         3.50522099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0078   0.0003  -0.00000 -0.00000     1.21 s      0.04
  p    1.4089   1.5386    0.0204  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0127  -0.0017   0.00111 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0012  -0.0005   0.00007 -0.00000    0.01
 sum   3.8367   3.0146    0.0142  -0.0021   0.00085  0.00000     1.24 v+c    1.28
 E_band         1.26221501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0064  -0.0002  -0.00000  0.00000    -0.67 s      0.27
  p    1.9017   0.7294    0.0103  -0.0014  -0.00043  0.00001     0.02 ns    -0.00
  d   11.3504   2.5898    0.2551  -0.0025  -0.01191  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00000    0.01
 sum  13.8100   3.9391    0.2710  -0.0046  -0.01228  0.00008    -0.62 v+c   -0.35
 E_band         2.15841999 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0065   0.0001  -0.00000 -0.00000     0.78 s     -1.62
  p    1.8150   0.7871    0.0123  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3567   3.5850    0.4807   0.0168  -0.01640 -0.00052    -0.20 cor   -1.61
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7187   5.0295    0.4987   0.0155  -0.01677 -0.00052     0.59 v+c   -1.01
 E_band         2.80028931 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0021  -0.00000 -0.00000    12.62 s    -22.21
  p    1.8031   0.8184    0.0098   0.0021  -0.00039 -0.00001    -0.04 ns     0.10
  d   21.3051   4.6082    0.7624   0.2224   0.06909 -0.00329    -2.20 cor  -22.12
  f    0.3230   0.0630   -0.0006  -0.0004   0.00006 -0.00000    0.00
 sum  23.6480   6.1095    0.7781   0.2263   0.06877 -0.00331    10.38 v+c  -11.74
 E_band         3.45150881 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9724   9.0000             0.0176           -0.00056
 E_band         4.88188000 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964311933326250     
 <SCF>:   QEL    21.895133665183447     
 <SCF>:   QEL    22.987732453188528     
 <SCF>:   QEL    24.065616286220425     
 <SCF>:   QEL    13.014620805781837     
 <SCF>:   QEL    21.939059438991460     
 <SCF>:   QEL    23.029485442834471     
 <SCF>:   QEL    24.109512741489468     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328565

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  4.6870D-06     B =  1.5403D-06
     rms-error for type  2:  V =  1.5389D-05     B =  1.9347D-06
     rms-error for type  3:  V =  4.3052D-06     B =  7.4570D-06
     rms-error for type  4:  V =  2.4932D-06     B =  8.0677D-06
     rms-error for type  5:  V =  5.2203D-06     B =  2.7025D-06
     rms-error for type  6:  V =  6.5265D-06     B =  3.2352D-06
     rms-error for type  7:  V =  4.0112D-06     B =  1.3470D-06
     rms-error for type  8:  V =  2.4344D-05     B =  1.1107D-05
     iter. 115     average:  V =  2.4344D-05     B =  1.1107D-05

     execution time for last iteration        13.383 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.243E-04 0.111E-04 EF  0.69989 -0.00000 D  28.972 M   0.0176  -0.0006
     ETOT      -3090.30328565    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387217     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994061
          Al     1  13   2  p  3/2      -3.961739     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.029321     2     2    core     -
          V      3  23   2  s  1/2     -42.984654     2     4    core     -
          V      3  23   2  p  1/2     -36.109015
          V      3  23   2  p  3/2     -35.588722     6    10    core     -
          V      3  23   3  s  1/2      -3.931651     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203575     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737241
          Cr     4  24   2  p  3/2     -40.103649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458407
          Cr     4  24   3  p  3/2      -2.381703     6    18    core     -

          Al     5  13   1  s  1/2    -109.413004     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980933     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161376     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716982
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392201     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658312     6    18    core     -

          V      7  23   1  s  1/2    -392.056105     2     2    core     -
          V      7  23   2  s  1/2     -43.012084     2     4    core     -
          V      7  23   2  p  1/2     -36.136359
          V      7  23   2  p  3/2     -35.616069     6    10    core     -
          V      7  23   3  s  1/2      -3.954619     2    12    core     -
          V      7  23   3  p  1/2      -2.097278
          V      7  23   3  p  3/2      -2.035710     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220292     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064652     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752949
          Cr     8  24   2  p  3/2     -40.119349     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502680     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471757
          Cr     8  24   3  p  3/2      -2.394968     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722671      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720634       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100015       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097769        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175273        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174390        -1182.088    -0.332
   1   2p1/2 -1/2   1   5      -3.99405692        -6004.302     0.332
   1   2p3/2  1/2  -2   3      -3.96173507         1180.468     0.334
   1   2p1/2  1/2   1   3      -3.99406575         6005.920    -0.334
   1   2p3/2  3/2  -2   3      -3.96172624         3543.832     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    -355.61973091     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972346      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036735      -154129.233    -0.999
   2   2s1/2  1/2  -1   3     -38.13011278       154130.589     0.999
                                                      1.356    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320130       -25846.359    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313334        -8618.971    -0.332
   2   2p1/2 -1/2   1   5     -31.68606703       -45064.751     0.332
   2   2p3/2  1/2  -2   3     -31.26306541         8612.017     0.333
   2   2p1/2  1/2   1   3     -31.68613368        45071.473    -0.332
   2   2p3/2  3/2  -2   3     -31.26299750        25846.589     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36826188       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752149        21220.315     1.000
                                                     -0.231     0.000

   2   3p3/2 -3/2  -2  14      -1.63636182        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611592        -1001.646    -0.320
   2   3p1/2 -1/2   1   5      -1.68396865        -5173.817     0.319
   2   3p3/2  1/2  -2   3      -1.63587252          976.352     0.347
   2   3p1/2  1/2   1   3      -1.68421246         5199.166    -0.346
   2   3p3/2  3/2  -2   3      -1.63563156         2966.129     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.151
                                      (S)             1.160
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000552

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932685     -2023733.194    -0.991
   3   1s1/2  1/2  -1   2    -392.02931562      2023733.375     0.991
                                                      0.181    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527857      -180154.553    -0.998
   3   2s1/2  1/2  -1   3     -42.98402970       180161.401     0.998
                                                      6.848    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921453       -30275.532    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888580       -10108.092    -0.331
   3   2p1/2 -1/2   1   5     -36.10885417       -52998.034     0.330
   3   2p3/2  1/2  -2   3     -35.58855748        10076.071     0.334
   3   2p1/2  1/2   1   3     -36.10917571        53028.880    -0.333
   3   2p3/2  3/2  -2   3     -35.58822956        30276.690     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93327546       -25388.112    -1.000
   3   3s1/2  1/2  -1   3      -3.93002751        25385.991     1.000
                                                     -2.122     0.000

   3   3p3/2 -3/2  -2  14      -2.01570949        -3599.228    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461249        -1256.013    -0.286
   3   3p1/2 -1/2   1   5      -2.07504957        -6265.101     0.286
   3   3p3/2  1/2  -2   4      -2.01355404         1151.198     0.378
   3   3p1/2  1/2   1   4      -2.07611118         6370.403    -0.378
   3   3p3/2  3/2  -2   3      -2.01253033         3598.730     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.880
                                      (S)             4.907
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000969

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358730     -2312159.047    -0.990
   4   1s1/2  1/2  -1   2    -430.20356309      2312159.508     0.990
                                                      0.461    -0.000

   4   2s1/2 -1/2  -1   7     -48.05038311      -209101.431    -0.998
   4   2s1/2  1/2  -1   3     -48.04767785       209116.441     0.998
                                                     15.010    -0.000

   4   2p3/2 -3/2  -2   9     -40.10471063       -35185.213    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400143       -11761.938    -0.330
   4   2p1/2 -1/2   1   5     -40.73689627       -61851.179     0.329
   4   2p3/2  1/2  -2   3     -40.10329378        11696.040     0.336
   4   2p1/2  1/2   1   3     -40.73758837        61914.505    -0.335
   4   2p3/2  3/2  -2   3     -40.10258767        35187.747     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49185191       -29942.500    -1.000
   4   3s1/2  1/2  -1   3      -4.48548997        29936.054     1.000
                                                     -6.446     0.000

   4   3p3/2 -3/2  -2  14      -2.38479670        -4284.979    -1.000
   4   3p3/2 -1/2  -2   4      -2.38262014        -1537.014    -0.259
   4   3p1/2 -1/2   1   5      -2.45748579        -7452.406     0.258
   4   3p3/2  1/2  -2   4      -2.38056381         1342.028     0.402
   4   3p1/2  1/2   1   4      -2.45955141         7648.841    -0.402
   4   3p3/2  3/2  -2   3      -2.37860977         4283.527     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.984
                                      (S)             9.025
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000750

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300111      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300737       345275.436     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998563       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998840        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093137        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093216        -1182.345    -0.333
   5   2p1/2 -1/2   1   6      -4.01328837        -6010.926     0.333
   5   2p3/2  1/2  -2   3      -3.98093295         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01328757         6010.775    -0.333
   5   2p3/2  3/2  -2   2      -3.98093374         3547.256     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    -355.64856959     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855776      1761353.692     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139384      -154128.597    -0.999
   6   2s1/2  1/2  -1   2     -38.16135717       154128.740     0.999
                                                      0.143    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401073       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399942        -8615.867    -0.333
   6   2p1/2 -1/2   1   5     -31.71697686       -45066.449     0.332
   6   2p3/2  1/2  -2   3     -31.29398811         8614.707     0.333
   6   2p1/2  1/2   1   3     -31.71698806        45067.586    -0.332
   6   2p3/2  3/2  -2   2     -31.29397680        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226086       -21258.557    -1.000
   6   3s1/2  1/2  -1   3      -3.39214170        21258.632     1.000
                                                      0.074    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837551        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833326         -993.859    -0.331
   6   3p1/2 -1/2   1   5      -1.70656304        -5199.643     0.331
   6   3p3/2  1/2  -2   3      -1.65829109          989.486     0.336
   6   3p1/2  1/2   1   3      -1.70660504         5203.982    -0.335
   6   3p3/2  3/2  -2   3      -1.65824899         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.268
                                      (S)             0.270
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000230

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610873     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610127      2023733.604     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01186320      -180159.317    -0.998
   7   2s1/2  1/2  -1   3     -43.01230546       180156.837     0.998
                                                     -2.480     0.000

   7   2p3/2 -3/2  -2   9     -35.61589722       -30276.178    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601192       -10086.400    -0.333
   7   2p1/2 -1/2   1   5     -36.13641480       -53018.610     0.332
   7   2p3/2  1/2  -2   3     -35.61612667        10097.589     0.332
   7   2p1/2  1/2   1   3     -36.13630253        53007.848    -0.331
   7   2p3/2  3/2  -2   3     -35.61624147        30275.757     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405176       -25415.269    -1.000
   7   3s1/2  1/2  -1   3      -3.95518635        25416.134     1.000
                                                      0.865    -0.000

   7   3p3/2 -3/2  -2  14      -2.03515884        -3605.865    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552215        -1184.305    -0.349
   7   3p1/2 -1/2   1   5      -2.09746690        -6351.381     0.349
   7   3p3/2  1/2  -2   3      -2.03588979         1220.626     0.317
   7   3p1/2  1/2   1   3      -2.09709792         6314.847    -0.317
   7   3p3/2  3/2  -2   3      -2.03626191         3606.081     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.629
                                      (S)            -1.638
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000212

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22027550     -2312162.995    -0.990
   8   1s1/2  1/2  -1   2    -430.22030852      2312161.886     0.990
                                                     -1.109     0.000

   8   2s1/2 -1/2  -1   7     -48.06124892      -209129.336    -0.998
   8   2s1/2  1/2  -1   3     -48.06805545       209091.442     0.998
                                                    -37.894     0.000

   8   2p3/2 -3/2  -2   9     -40.11668369       -35190.054    -0.998
   8   2p3/2 -1/2  -2   4     -40.11845121       -11647.226    -0.340
   8   2p1/2 -1/2   1   5     -40.75382768       -61962.141     0.339
   8   2p3/2  1/2  -2   3     -40.12022838        11812.724     0.325
   8   2p1/2  1/2   1   3     -40.75208984        61803.141    -0.324
   8   2p3/2  3/2  -2   3     -40.12201537        35183.654     0.998
                                                      0.097     0.000

   8   3s1/2 -1/2  -1  11      -4.49470198       -29945.178    -1.000
   8   3s1/2  1/2  -1   3      -4.51065901        29961.680     1.000
                                                     16.503    -0.000

   8   3p3/2 -3/2  -2  14      -2.38721560        -4286.205    -1.000
   8   3p3/2 -1/2  -2   4      -2.39173500        -1252.289    -0.494
   8   3p1/2 -1/2   1   5      -2.47500282        -7747.442     0.494
   8   3p3/2  1/2  -2   4      -2.39681160         1747.264     0.138
   8   3p1/2  1/2   1   4      -2.46990244         7248.736    -0.137
   8   3p3/2  3/2  -2   3      -2.40272194         4289.938     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.402
                                      (S)           -22.500
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001460


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330506057
                  INT       -0.0330506057     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001920445
                  INT       -0.0001920445     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000052142
                  INT        0.0000052142     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190641112
                  INT       -0.0190641112     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009708589
                  INT       -0.0009708589     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001031226
                  INT       -0.0001031226     RAT   1.0000000000
 IT   3  charge   DNS        0.0056444743
                  INT        0.0056444743     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038537463
                  INT       -0.0038537463     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000688552
                  INT        0.0000688552     RAT   1.0000000000
 IT   4  charge   DNS        0.0164905070
                  INT        0.0164905070     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037590411
                  INT       -0.0037590411     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000148016
                  INT       -0.0000148016     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332703977
                  INT       -0.0332703977     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002564237
                  INT       -0.0002564237     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004933
                  INT        0.0000004933     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523831759
                  INT       -0.0523831759     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009898345
                  INT       -0.0009898345     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000146115
                  INT        0.0000146115     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486229968
                  INT       -0.0486229968     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001629405
                  INT       -0.0001629405     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000825289
                  INT       -0.0000825289     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345708644
                  INT       -0.0345708644     RAT   1.0000000000
 IT   8  spin     DNS        0.0057177310
                  INT        0.0057177310     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004458849
                  INT       -0.0004458849     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999897793
 <SCF>:     TOTDOSEF    28.9730037286  TOTDOSEFX   28.9730037286

 <CHRDNS>:  TOTNOS       8.9999897793  DQ          -0.0000102207
 <CHRDNS>:  TOTDOS      28.9730037286  TOTDOSX     28.9730037286


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001022 els.
 E_F CORRECTION      0.00000035
 NEW FERMI ENERGY    0.69988827


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.70 s      0.01
  p    1.4791   1.5336    0.0205  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0366   0.0009  -0.00130 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0079   0.0007  -0.00027  0.00001   -0.01
 sum   3.3671   2.9643    0.0668  -0.0000  -0.00106 -0.00002    -1.72 v+c   -1.71
 E_band         1.28637224 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.65 s      1.16
  p    2.5362   0.6582   -0.0180  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5722   2.6067   -0.7656  -0.0121   0.03787 -0.00036    -0.04 cor    1.15
  f    0.3688   0.0666    0.0075   0.0006  -0.00017  0.00002   -0.01
 sum  20.6260   3.8951   -0.7750  -0.0128   0.03775 -0.00039    -2.75 v+c   -1.60
 E_band         2.22562338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0010  -0.00000  0.00000    -5.27 s      4.91
  p    2.3461   0.7245   -0.0069  -0.0016   0.00017 -0.00004    -0.02 ns    -0.03
  d   17.1300   3.5932   -0.3326  -0.0505   0.01250  0.00072     0.37 cor    4.88
  f    0.3562   0.0633    0.0074   0.0006  -0.00018  0.00002   -0.01
 sum  19.9762   4.9877   -0.3308  -0.0524   0.01249  0.00070    -4.93 v+c   -0.05
 E_band         2.87466988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0013  -0.00000  0.00000    -7.65 s      9.03
  p    2.2756   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0964   4.5978    0.2516  -0.0902  -0.01637  0.00078     0.67 cor    8.98
  f    0.3438   0.0604    0.0072   0.0006  -0.00018  0.00001   -0.01
 sum  17.8591   6.0656    0.2582  -0.0931  -0.01634  0.00076    -6.99 v+c    1.99
 E_band         3.50522052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0079   0.0003  -0.00000 -0.00000     1.23 s      0.04
  p    1.4090   1.5386    0.0206  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0129  -0.0017   0.00112 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00007 -0.00000    0.01
 sum   3.8368   3.0146    0.0144  -0.0022   0.00086  0.00000     1.25 v+c    1.30
 E_band         1.26221652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0065  -0.0002  -0.00000  0.00000    -0.68 s      0.27
  p    1.9018   0.7294    0.0104  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3508   2.5898    0.2584  -0.0026  -0.01206  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8105   3.9391    0.2746  -0.0047  -0.01243  0.00008    -0.63 v+c   -0.36
 E_band         2.15842254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0066   0.0001  -0.00000 -0.00000     0.79 s     -1.64
  p    1.8151   0.7871    0.0124  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3572   3.5850    0.4870   0.0170  -0.01661 -0.00053    -0.21 cor   -1.63
  f    0.3364   0.0659   -0.0009  -0.0005   0.00006 -0.00000    0.01
 sum  18.7193   5.0295    0.5051   0.0157  -0.01698 -0.00053     0.60 v+c   -1.03
 E_band         2.80029377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0066   0.0022  -0.00000 -0.00000    12.79 s    -22.50
  p    1.8032   0.8184    0.0099   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3035   4.6082    0.7719   0.2253   0.06999 -0.00333    -2.23 cor  -22.40
  f    0.3230   0.0630   -0.0006  -0.0004   0.00007 -0.00000    0.00
 sum  23.6465   6.1095    0.7879   0.2292   0.06967 -0.00335    10.51 v+c  -11.89
 E_band         3.45149599 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9730   9.0000             0.0179           -0.00057
 E_band         4.88188062 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964313425204704     
 <SCF>:   QEL    21.895129993509720     
 <SCF>:   QEL    22.987731567514714     
 <SCF>:   QEL    24.065616485526469     
 <SCF>:   QEL    13.014621385704906     
 <SCF>:   QEL    21.939060347750708     
 <SCF>:   QEL    23.029486845856169     
 <SCF>:   QEL    24.109507898023093     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328569

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  7.8744D-06     B =  1.7184D-06
     rms-error for type  2:  V =  4.5453D-05     B =  2.6426D-06
     rms-error for type  3:  V =  1.4261D-05     B =  7.6278D-06
     rms-error for type  4:  V =  7.5788D-06     B =  7.4896D-06
     rms-error for type  5:  V =  4.7362D-06     B =  2.7945D-06
     rms-error for type  6:  V =  3.4384D-06     B =  3.5580D-06
     rms-error for type  7:  V =  2.4606D-06     B =  1.3488D-06
     rms-error for type  8:  V =  1.1796D-05     B =  9.9069D-06
     iter. 116     average:  V =  4.5453D-05     B =  9.9069D-06

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.455E-04 0.991E-05 EF  0.69989  0.00000 D  28.973 M   0.0179  -0.0006
     ETOT      -3090.30328569    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387216     2     2    core     -
          Al     1  13   2  s  1/2      -6.750989     2     4    core     -
          Al     1  13   2  p  1/2      -3.994061
          Al     1  13   2  p  3/2      -3.961739     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619727     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130240     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686100
          Ti     2  22   2  p  3/2     -31.263099     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367892     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684088
          Ti     2  22   3  p  3/2      -1.635997     6    18    core     -

          V      3  23   1  s  1/2    -392.029321     2     2    core     -
          V      3  23   2  s  1/2     -42.984654     2     4    core     -
          V      3  23   2  p  1/2     -36.109014
          V      3  23   2  p  3/2     -35.588722     6    10    core     -
          V      3  23   3  s  1/2      -3.931651     2    12    core     -
          V      3  23   3  p  1/2      -2.075544
          V      3  23   3  p  3/2      -2.014120     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203575     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737240
          Cr     4  24   2  p  3/2     -40.103649     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488671     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458407
          Cr     4  24   3  p  3/2      -2.381703     6    18    core     -

          Al     5  13   1  s  1/2    -109.413004     2     2    core     -
          Al     5  13   2  s  1/2      -6.769987     2     4    core     -
          Al     5  13   2  p  1/2      -4.013288
          Al     5  13   2  p  3/2      -3.980932     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648564     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161375     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716982
          Ti     6  22   2  p  3/2     -31.293994     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392201     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706584
          Ti     6  22   3  p  3/2      -1.658312     6    18    core     -

          V      7  23   1  s  1/2    -392.056105     2     2    core     -
          V      7  23   2  s  1/2     -43.012084     2     4    core     -
          V      7  23   2  p  1/2     -36.136358
          V      7  23   2  p  3/2     -35.616069     6    10    core     -
          V      7  23   3  s  1/2      -3.954619     2    12    core     -
          V      7  23   3  p  1/2      -2.097278
          V      7  23   3  p  3/2      -2.035710     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220291     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064650     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752947
          Cr     8  24   2  p  3/2     -40.119348     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502679     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471756
          Cr     8  24   3  p  3/2      -2.394968     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722660      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720619       345271.438     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75100004       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097752        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175263        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174377        -1182.090    -0.332
   1   2p1/2 -1/2   1   5      -3.99405678        -6004.300     0.332
   1   2p3/2  1/2  -2   3      -3.96173492         1180.466     0.334
   1   2p1/2  1/2   1   3      -3.99406563         6005.922    -0.334
   1   2p3/2  3/2  -2   3      -3.96172608         3543.832     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    -355.61973095     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972348      1761355.569     0.992
                                                      0.035    -0.000

   2   2s1/2 -1/2  -1   8     -38.13036771      -154129.232    -0.999
   2   2s1/2  1/2  -1   3     -38.13011256       154130.591     0.999
                                                      1.359    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320159       -25846.359    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313349        -8618.979    -0.332
   2   2p1/2 -1/2   1   5     -31.68606702       -45064.744     0.331
   2   2p3/2  1/2  -2   3     -31.26306540         8612.009     0.333
   2   2p1/2  1/2   1   3     -31.68613382        45071.481    -0.332
   2   2p3/2  3/2  -2   3     -31.26299734        25846.590     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36826287       -21220.547    -1.000
   2   3s1/2  1/2  -1   3      -3.36752081        21220.315     1.000
                                                     -0.232     0.000

   2   3p3/2 -3/2  -2  14      -1.63636281        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63611634        -1001.676    -0.320
   2   3p1/2 -1/2   1   5      -1.68396854        -5173.787     0.319
   2   3p3/2  1/2  -2   3      -1.63587239          976.325     0.347
   2   3p1/2  1/2   1   3      -1.68421290         5199.193    -0.347
   2   3p3/2  3/2  -2   3      -1.63563088         2966.129     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.154
                                      (S)             1.162
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000553

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932668     -2023733.194    -0.991
   3   1s1/2  1/2  -1   2    -392.02931542      2023733.375     0.991
                                                      0.181    -0.000

   3   2s1/2 -1/2  -1   7     -42.98527978      -180154.545    -0.998
   3   2s1/2  1/2  -1   3     -42.98402810       180161.409     0.998
                                                      6.863    -0.000

   3   2p3/2 -3/2  -2   9     -35.58921545       -30275.530    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888598       -10108.128    -0.331
   3   2p1/2 -1/2   1   5     -36.10885362       -52997.999     0.330
   3   2p3/2  1/2  -2   3     -35.58855692        10076.035     0.334
   3   2p1/2  1/2   1   3     -36.10917588        53028.915    -0.333
   3   2p3/2  3/2  -2   3     -35.58822826        30276.692     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.93327899       -25388.114    -1.000
   3   3s1/2  1/2  -1   3      -3.93002374        25385.988     1.000
                                                     -2.126     0.000

   3   3p3/2 -3/2  -2  14      -2.01571296        -3599.229    -1.000
   3   3p3/2 -1/2  -2   4      -2.01461340        -1256.149    -0.286
   3   3p1/2 -1/2   1   5      -2.07504843        -6264.965     0.286
   3   3p3/2  1/2  -2   4      -2.01355257         1151.097     0.378
   3   3p1/2  1/2   1   4      -2.07611242         6370.504    -0.378
   3   3p3/2  3/2  -2   3      -2.01252664         3598.729     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.891
                                      (S)             4.918
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000971

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358704     -2312159.047    -0.990
   4   1s1/2  1/2  -1   2    -430.20356277      2312159.509     0.990
                                                      0.462    -0.000

   4   2s1/2 -1/2  -1   7     -48.05038590      -209101.414    -0.998
   4   2s1/2  1/2  -1   3     -48.04767448       209116.458     0.998
                                                     15.044    -0.000

   4   2p3/2 -3/2  -2   9     -40.10471276       -35185.210    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400194       -11762.014    -0.330
   4   2p1/2 -1/2   1   5     -40.73689520       -61851.106     0.329
   4   2p3/2  1/2  -2   3     -40.10329267        11695.966     0.336
   4   2p1/2  1/2   1   3     -40.73758887        61914.576    -0.335
   4   2p3/2  3/2  -2   3     -40.10258496        35187.750     0.998
                                                     -0.038    -0.000

   4   3s1/2 -1/2  -1  11      -4.49185899       -29942.507    -1.000
   4   3s1/2  1/2  -1   3      -4.48548255        29936.046     1.000
                                                     -6.461     0.000

   4   3p3/2 -3/2  -2  14      -2.38480359        -4284.981    -1.000
   4   3p3/2 -1/2  -2   4      -2.38262181        -1537.289    -0.258
   4   3p1/2 -1/2   1   5      -2.45748380        -7452.128     0.258
   4   3p3/2  1/2  -2   4      -2.38056081         1341.856     0.402
   4   3p1/2  1/2   1   4      -2.45955410         7649.014    -0.402
   4   3p3/2  3/2  -2   3      -2.37860256         4283.526     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.005
                                      (S)             9.046
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000752

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41300101      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300728       345275.436     0.997
                                                      0.018    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998553       -23351.194    -1.000
   5   2s1/2  1/2  -1   2      -6.76998830        23351.217     1.000
                                                      0.023    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093127        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093206        -1182.345    -0.333
   5   2p1/2 -1/2   1   6      -4.01328827        -6010.926     0.333
   5   2p3/2  1/2  -2   3      -3.98093285         1182.491     0.333
   5   2p1/2  1/2   1   3      -4.01328746         6010.775    -0.333
   5   2p3/2  3/2  -2   2      -3.98093365         3547.256     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    -355.64856943     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855758      1761353.692     0.992
                                                      0.053    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139373      -154128.597    -0.999
   6   2s1/2  1/2  -1   2     -38.16135699       154128.740     0.999
                                                      0.143    -0.000

   6   2p3/2 -3/2  -2  10     -31.29401062       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399929        -8615.868    -0.333
   6   2p1/2 -1/2   1   5     -31.71697670       -45066.448     0.332
   6   2p3/2  1/2  -2   3     -31.29398795         8614.706     0.333
   6   2p1/2  1/2   1   3     -31.71698792        45067.587    -0.332
   6   2p3/2  3/2  -2   2     -31.29397662        25845.871     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226086       -21258.557    -1.000
   6   3s1/2  1/2  -1   3      -3.39214145        21258.632     1.000
                                                      0.075    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837551        -2974.975    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833318         -993.863    -0.331
   6   3p1/2 -1/2   1   5      -1.70656287        -5199.638     0.331
   6   3p3/2  1/2  -2   3      -1.65829092          989.481     0.336
   6   3p1/2  1/2   1   3      -1.70660496         5203.986    -0.335
   6   3p3/2  3/2  -2   3      -1.65824874         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.269
                                      (S)             0.271
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000230

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610854     -2023733.626    -0.991
   7   1s1/2  1/2  -1   2    -392.05610106      2023733.604     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01186251      -180159.320    -0.998
   7   2s1/2  1/2  -1   3     -43.01230578       180156.834     0.998
                                                     -2.485     0.000

   7   2p3/2 -3/2  -2   9     -35.61589664       -30276.178    -0.998
   7   2p3/2 -1/2  -2   3     -35.61601160       -10086.387    -0.333
   7   2p1/2 -1/2   1   5     -36.13641474       -53018.622     0.332
   7   2p3/2  1/2  -2   3     -35.61612661        10097.602     0.332
   7   2p1/2  1/2   1   3     -36.13630222        53007.836    -0.331
   7   2p3/2  3/2  -2   3     -35.61624168        30275.756     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95405027       -25415.268    -1.000
   7   3s1/2  1/2  -1   3      -3.95518747        25416.135     1.000
                                                      0.867    -0.000

   7   3p3/2 -3/2  -2  14      -2.03515738        -3605.865    -1.000
   7   3p3/2 -1/2  -2   4      -2.03552153        -1184.265    -0.349
   7   3p1/2 -1/2   1   5      -2.09746716        -6351.421     0.349
   7   3p3/2  1/2  -2   3      -2.03589001         1220.670     0.317
   7   3p1/2  1/2   1   3      -2.09709734         6314.803    -0.317
   7   3p3/2  3/2  -2   3      -2.03626300         3606.081     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.633
                                      (S)            -1.641
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000212

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22027403     -2312162.997    -0.990
   8   1s1/2  1/2  -1   2    -430.22030713      2312161.885     0.990
                                                     -1.111     0.000

   8   2s1/2 -1/2  -1   7     -48.06123974      -209129.378    -0.998
   8   2s1/2  1/2  -1   3     -48.06806153       209091.399     0.998
                                                    -37.979     0.000

   8   2p3/2 -3/2  -2   9     -40.11667617       -35190.061    -0.998
   8   2p3/2 -1/2  -2   4     -40.11844763       -11647.045    -0.340
   8   2p1/2 -1/2   1   5     -40.75382813       -61962.315     0.339
   8   2p3/2  1/2  -2   3     -40.12022879        11812.914     0.325
   8   2p1/2  1/2   1   3     -40.75208639        61802.958    -0.324
   8   2p3/2  3/2  -2   3     -40.12201981        35183.647     0.998
                                                      0.097     0.000

   8   3s1/2 -1/2  -1  11      -4.49468308       -29945.156    -1.000
   8   3s1/2  1/2  -1   3      -4.51067592        29961.696     1.000
                                                     16.540    -0.000

   8   3p3/2 -3/2  -2  14      -2.38719729        -4286.200    -1.000
   8   3p3/2 -1/2  -2   4      -2.39172548        -1252.027    -0.494
   8   3p1/2 -1/2   1   5      -2.47501052        -7747.707     0.494
   8   3p3/2  1/2  -2   4      -2.39681307         1748.144     0.137
   8   3p1/2  1/2   1   4      -2.46989910         7247.850    -0.137
   8   3p3/2  3/2  -2   3      -2.40273841         4289.941     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.453
                                      (S)           -22.551
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001463


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330505579
                  INT       -0.0330505579     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001924635
                  INT       -0.0001924635     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000052254
                  INT        0.0000052254     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190646904
                  INT       -0.0190646904     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009730581
                  INT       -0.0009730581     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001033429
                  INT       -0.0001033429     RAT   1.0000000000
 IT   3  charge   DNS        0.0056443128
                  INT        0.0056443128     RAT   1.0000000000
 IT   3  spin     DNS       -0.0038623826
                  INT       -0.0038623826     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000690149
                  INT        0.0000690149     RAT   1.0000000000
 IT   4  charge   DNS        0.0164899683
                  INT        0.0164899683     RAT   1.0000000000
 IT   4  spin     DNS       -0.0037674379
                  INT       -0.0037674379     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000148329
                  INT       -0.0000148329     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332704264
                  INT       -0.0332704264     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002569921
                  INT       -0.0002569921     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000004942
                  INT        0.0000004942     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523832001
                  INT       -0.0523832001     RAT   1.0000000000
 IT   6  spin     DNS       -0.0009920105
                  INT       -0.0009920105     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000146436
                  INT        0.0000146436     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486227565
                  INT       -0.0486227565     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001632121
                  INT       -0.0001632121     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000827143
                  INT       -0.0000827143     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345689208
                  INT       -0.0345689208     RAT   1.0000000000
 IT   8  spin     DNS        0.0057306094
                  INT        0.0057306094     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004468485
                  INT       -0.0004468485     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981392
 <SCF>:     TOTDOSEF    28.9729811939  TOTDOSEFX   28.9729811939

 <CHRDNS>:  TOTNOS       8.9999981392  DQ          -0.0000018608
 <CHRDNS>:  TOTDOS      28.9729811939  TOTDOSX     28.9729811939


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000186 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69988834


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0017  -0.0006  -0.00000  0.00000    -1.70 s      0.01
  p    1.4791   1.5336    0.0205  -0.0010   0.00051 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0367   0.0009  -0.00130 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0079   0.0007  -0.00027  0.00001   -0.01
 sum   3.3671   2.9643    0.0669  -0.0000  -0.00106 -0.00002    -1.72 v+c   -1.71
 E_band         1.28637265 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.66 s      1.16
  p    2.5362   0.6582   -0.0181  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5723   2.6067   -0.7673  -0.0122   0.03795 -0.00036    -0.04 cor    1.15
  f    0.3688   0.0666    0.0075   0.0006  -0.00017  0.00002   -0.01
 sum  20.6260   3.8951   -0.7767  -0.0128   0.03784 -0.00039    -2.76 v+c   -1.60
 E_band         2.22562339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0013  -0.0010  -0.00000  0.00000    -5.29 s      4.92
  p    2.3461   0.7245   -0.0069  -0.0016   0.00017 -0.00004    -0.02 ns    -0.03
  d   17.1300   3.5932   -0.3334  -0.0506   0.01253  0.00072     0.37 cor    4.89
  f    0.3562   0.0633    0.0074   0.0006  -0.00018  0.00002   -0.01
 sum  19.9762   4.9877   -0.3315  -0.0525   0.01252  0.00070    -4.94 v+c   -0.05
 E_band         2.87467030 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0013  -0.00000  0.00000    -7.67 s      9.05
  p    2.2756   0.7668   -0.0020  -0.0021   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0964   4.5978    0.2521  -0.0905  -0.01641  0.00078     0.67 cor    9.00
  f    0.3438   0.0604    0.0072   0.0006  -0.00018  0.00001   -0.01
 sum  17.8590   6.0656    0.2588  -0.0933  -0.01638  0.00076    -7.01 v+c    2.00
 E_band         3.50522031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0079   0.0003  -0.00000 -0.00000     1.23 s      0.04
  p    1.4090   1.5386    0.0207  -0.0003  -0.00033  0.00001     0.01 ns     0.00
  d    1.8661   0.3740   -0.0129  -0.0017   0.00112 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00007 -0.00000    0.01
 sum   3.8368   3.0146    0.0145  -0.0022   0.00086  0.00000     1.26 v+c    1.30
 E_band         1.26221678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0065  -0.0002  -0.00000  0.00000    -0.68 s      0.27
  p    1.9018   0.7294    0.0105  -0.0014  -0.00044  0.00001     0.02 ns    -0.00
  d   11.3509   2.5898    0.2590  -0.0026  -0.01208  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8105   3.9391    0.2752  -0.0047  -0.01246  0.00008    -0.63 v+c   -0.36
 E_band         2.15842296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0066   0.0001  -0.00000 -0.00000     0.79 s     -1.64
  p    1.8151   0.7871    0.0125  -0.0010  -0.00044  0.00001     0.02 ns     0.01
  d   16.3573   3.5850    0.4881   0.0171  -0.01664 -0.00053    -0.21 cor   -1.63
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00000    0.01
 sum  18.7194   5.0295    0.5063   0.0157  -0.01702 -0.00053     0.60 v+c   -1.03
 E_band         2.80029446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0067   0.0022  -0.00000 -0.00000    12.81 s    -22.55
  p    1.8032   0.8184    0.0100   0.0021  -0.00039 -0.00002    -0.05 ns     0.10
  d   21.3032   4.6082    0.7736   0.2258   0.07015 -0.00334    -2.24 cor  -22.45
  f    0.3230   0.0630   -0.0006  -0.0004   0.00007 -0.00000    0.00
 sum  23.6462   6.1095    0.7896   0.2297   0.06982 -0.00336    10.54 v+c  -11.92
 E_band         3.45149372 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9730   9.0000             0.0179           -0.00057
 E_band         4.88188071 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964313631104428     
 <SCF>:   QEL    21.895130196740407     
 <SCF>:   QEL    22.987731714731435     
 <SCF>:   QEL    24.065616318149555     
 <SCF>:   QEL    13.014621490318804     
 <SCF>:   QEL    21.939060476195273     
 <SCF>:   QEL    23.029486963190802     
 <SCF>:   QEL    24.109507081300084     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96431  -0.03569   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06562   0.06562  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10951   0.10951   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328570

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750958
 *******************************************************************************

     rms-error for type  1:  V =  7.3115D-06     B =  1.7342D-06
     rms-error for type  2:  V =  4.1139D-05     B =  2.7372D-06
     rms-error for type  3:  V =  1.2829D-05     B =  7.6076D-06
     rms-error for type  4:  V =  6.5131D-06     B =  7.3636D-06
     rms-error for type  5:  V =  4.2092D-06     B =  2.7932D-06
     rms-error for type  6:  V =  2.8474D-06     B =  3.5979D-06
     rms-error for type  7:  V =  2.3138D-06     B =  1.3445D-06
     rms-error for type  8:  V =  1.0578D-05     B =  9.7170D-06
     iter. 117     average:  V =  4.1139D-05     B =  9.7170D-06

     execution time for last iteration        13.395 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.411E-04 0.972E-05 EF  0.69989  0.00000 D  28.973 M   0.0179  -0.0006
     ETOT      -3090.30328570    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387215     2     2    core     -
          Al     1  13   2  s  1/2      -6.750987     2     4    core     -
          Al     1  13   2  p  1/2      -3.994060
          Al     1  13   2  p  3/2      -3.961738     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619728     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130241     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686101
          Ti     2  22   2  p  3/2     -31.263100     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367893     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684090
          Ti     2  22   3  p  3/2      -1.635998     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984652     2     4    core     -
          V      3  23   2  p  1/2     -36.109013
          V      3  23   2  p  3/2     -35.588720     6    10    core     -
          V      3  23   3  s  1/2      -3.931650     2    12    core     -
          V      3  23   3  p  1/2      -2.075542
          V      3  23   3  p  3/2      -2.014119     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203573     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049027     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737238
          Cr     4  24   2  p  3/2     -40.103646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488669     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458406
          Cr     4  24   3  p  3/2      -2.381701     6    18    core     -

          Al     5  13   1  s  1/2    -109.413003     2     2    core     -
          Al     5  13   2  s  1/2      -6.769986     2     4    core     -
          Al     5  13   2  p  1/2      -4.013287
          Al     5  13   2  p  3/2      -3.980931     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161374     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716981
          Ti     6  22   2  p  3/2     -31.293992     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392200     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706583
          Ti     6  22   3  p  3/2      -1.658311     6    18    core     -

          V      7  23   1  s  1/2    -392.056103     2     2    core     -
          V      7  23   2  s  1/2     -43.012082     2     4    core     -
          V      7  23   2  p  1/2     -36.136357
          V      7  23   2  p  3/2     -35.616067     6    10    core     -
          V      7  23   3  s  1/2      -3.954617     2    12    core     -
          V      7  23   3  p  1/2      -2.097276
          V      7  23   3  p  3/2      -2.035708     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220277     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064635     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752932
          Cr     8  24   2  p  3/2     -40.119332     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502669     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471747
          Cr     8  24   3  p  3/2      -2.394958     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722550      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720463       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099890       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097589        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96175154        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174248        -1182.108    -0.332
   1   2p1/2 -1/2   1   5      -3.99405529        -6004.282     0.332
   1   2p3/2  1/2  -2   3      -3.96173344         1180.448     0.334
   1   2p1/2  1/2   1   3      -3.99406434         6005.940    -0.334
   1   2p3/2  3/2  -2   3      -3.96172439         3543.832     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    -355.61973165     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972402      1761355.569     0.992
                                                      0.036    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037144      -154129.215    -0.999
   2   2s1/2  1/2  -1   3     -38.13011051       154130.605     0.999
                                                      1.390    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320471       -25846.356    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313506        -8619.058    -0.332
   2   2p1/2 -1/2   1   5     -31.68606707       -45064.667     0.331
   2   2p3/2  1/2  -2   3     -31.26306544         8611.930     0.333
   2   2p1/2  1/2   1   3     -31.68613538        45071.556    -0.332
   2   2p3/2  3/2  -2   3     -31.26299583        25846.592     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36827283       -21220.548    -1.000
   2   3s1/2  1/2  -1   3      -3.36751397        21220.310     1.000
                                                     -0.237     0.000

   2   3p3/2 -3/2  -2  14      -1.63637270        -2966.191    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612060        -1001.975    -0.319
   2   3p1/2 -1/2   1   5      -1.68396750        -5173.486     0.319
   2   3p3/2  1/2  -2   3      -1.63587113          976.051     0.347
   2   3p1/2  1/2   1   3      -1.68421739         5199.467    -0.347
   2   3p3/2  3/2  -2   3      -1.63562422         2966.128     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.180
                                      (S)             1.189
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000566

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932533     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931382      2023733.378     0.991
                                                      0.185    -0.000

   3   2s1/2 -1/2  -1   7     -42.98529206      -180154.468    -0.998
   3   2s1/2  1/2  -1   3     -42.98401224       180161.486     0.998
                                                      7.018    -0.000

   3   2p3/2 -3/2  -2   9     -35.58922478       -30275.517    -0.998
   3   2p3/2 -1/2  -2   3     -35.58888789       -10108.491    -0.331
   3   2p1/2 -1/2   1   5     -36.10884826       -52997.650     0.330
   3   2p3/2  1/2  -2   3     -35.58855143        10075.677     0.334
   3   2p1/2  1/2   1   3     -36.10917776        53029.261    -0.333
   3   2p3/2  3/2  -2   3     -35.58821540        30276.705     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93331436       -25388.135    -1.000
   3   3s1/2  1/2  -1   3      -3.92998592        25385.961     1.000
                                                     -2.174     0.000

   3   3p3/2 -3/2  -2  14      -2.01574764        -3599.234    -1.000
   3   3p3/2 -1/2  -2   4      -2.01462250        -1257.512    -0.285
   3   3p1/2 -1/2   1   5      -2.07503704        -6263.595     0.285
   3   3p3/2  1/2  -2   4      -2.01353788         1150.094     0.379
   3   3p1/2  1/2   1   4      -2.07612489         6371.512    -0.379
   3   3p3/2  3/2  -2   3      -2.01248970         3598.723     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.001
                                      (S)             5.029
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000993

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358499     -2312159.042    -0.990
   4   1s1/2  1/2  -1   2    -430.20356018      2312159.515     0.990
                                                      0.473    -0.000

   4   2s1/2 -1/2  -1   7     -48.05041402      -209101.243    -0.998
   4   2s1/2  1/2  -1   3     -48.04764094       209116.629     0.998
                                                     15.386    -0.000

   4   2p3/2 -3/2  -2   9     -40.10473427       -35185.181    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400726       -11762.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73688471       -61850.377     0.329
   4   2p3/2  1/2  -2   3     -40.10328186        11695.222     0.336
   4   2p1/2  1/2   1   3     -40.73759416        61915.290    -0.335
   4   2p3/2  3/2  -2   3     -40.10255809        35187.779     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49192976       -29942.575    -1.000
   4   3s1/2  1/2  -1   3      -4.48540832        29935.967     1.000
                                                     -6.608     0.000

   4   3p3/2 -3/2  -2  14      -2.38487252        -4284.996    -1.000
   4   3p3/2 -1/2  -2   4      -2.38263839        -1540.050    -0.257
   4   3p1/2 -1/2   1   5      -2.45746394        -7449.349     0.256
   4   3p3/2  1/2  -2   4      -2.38053081         1340.148     0.404
   4   3p1/2  1/2   1   4      -2.45958103         7650.737    -0.403
   4   3p3/2  3/2  -2   3      -2.37853048         4283.508     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.210
                                      (S)             9.252
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000769

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299993      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300635       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998446       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998730        23351.217     1.000
                                                      0.024    -0.000

   5   2p3/2 -3/2  -2  18      -3.98093020        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98093101        -1182.343    -0.333
   5   2p1/2 -1/2   1   6      -4.01328725        -6010.928     0.333
   5   2p3/2  1/2  -2   3      -3.98093183         1182.493     0.333
   5   2p1/2  1/2   1   3      -4.01328642         6010.773    -0.333
   5   2p3/2  3/2  -2   2      -3.98093264         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856808     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855596      1761353.693     0.992
                                                      0.054    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139268      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135520       154128.741     0.999
                                                      0.146    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400954       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399797        -8615.880    -0.333
   6   2p1/2 -1/2   1   5     -31.71697515       -45066.436     0.332
   6   2p3/2  1/2  -2   3     -31.29398641         8614.694     0.333
   6   2p1/2  1/2   1   3     -31.71698660        45067.599    -0.332
   6   2p3/2  3/2  -2   2     -31.29397484        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226078       -21258.556    -1.000
   6   3s1/2  1/2  -1   3      -3.39213894        21258.632     1.000
                                                      0.076    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837554        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833234         -993.908    -0.331
   6   3p1/2 -1/2   1   5      -1.70656117        -5199.593     0.331
   6   3p3/2  1/2  -2   3      -1.65828922          989.436     0.336
   6   3p1/2  1/2   1   3      -1.70660412         5204.030    -0.335
   6   3p3/2  3/2  -2   3      -1.65824617         2975.007     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.274
                                      (S)             0.277
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000235

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610686     -2023733.627    -0.991
   7   1s1/2  1/2  -1   2    -392.05609921      2023733.604     0.991
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -43.01185557      -180159.349    -0.998
   7   2s1/2  1/2  -1   3     -43.01230904       180156.806     0.998
                                                     -2.543     0.000

   7   2p3/2 -3/2  -2   9     -35.61589084       -30276.183    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600845       -10086.258    -0.333
   7   2p1/2 -1/2   1   5     -36.13641420       -53018.746     0.332
   7   2p3/2  1/2  -2   3     -35.61612611        10097.731     0.332
   7   2p1/2  1/2   1   3     -36.13629910        53007.711    -0.331
   7   2p3/2  3/2  -2   3     -35.61624381        30275.751     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95403535       -25415.258    -1.000
   7   3s1/2  1/2  -1   3      -3.95519869        25416.144     1.000
                                                      0.887    -0.000

   7   3p3/2 -3/2  -2  14      -2.03514285        -3605.862    -1.000
   7   3p3/2 -1/2  -2   4      -2.03551526        -1183.869    -0.349
   7   3p1/2 -1/2   1   5      -2.09746979        -6351.820     0.349
   7   3p3/2  1/2  -2   3      -2.03589222         1221.110     0.317
   7   3p1/2  1/2   1   3      -2.09709146         6314.359    -0.317
   7   3p3/2  3/2  -2   3      -2.03627389         3606.084     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.670
                                      (S)            -1.679
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000217

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22025972     -2312163.012    -0.990
   8   1s1/2  1/2  -1   2    -430.22029355      2312161.876     0.990
                                                     -1.136     0.000

   8   2s1/2 -1/2  -1   7     -48.06114788      -209129.804    -0.998
   8   2s1/2  1/2  -1   3     -48.06812241       209090.974     0.998
                                                    -38.830     0.000

   8   2p3/2 -3/2  -2   9     -40.11660098       -35190.134    -0.998
   8   2p3/2 -1/2  -2   4     -40.11841188       -11645.235    -0.340
   8   2p1/2 -1/2   1   5     -40.75383271       -61964.053     0.339
   8   2p3/2  1/2  -2   3     -40.12023292        11814.818     0.325
   8   2p1/2  1/2   1   3     -40.75205198        61801.128    -0.324
   8   2p3/2  3/2  -2   3     -40.12206426        35183.575     0.998
                                                      0.099     0.000

   8   3s1/2 -1/2  -1  11      -4.49449399       -29944.943    -1.000
   8   3s1/2  1/2  -1   3      -4.51084492        29961.853     1.000
                                                     16.910    -0.000

   8   3p3/2 -3/2  -2  14      -2.38701401        -4286.152    -1.000
   8   3p3/2 -1/2  -2   4      -2.39162985        -1249.435    -0.497
   8   3p1/2 -1/2   1   5      -2.47508773        -7750.329     0.497
   8   3p3/2  1/2  -2   4      -2.39682716         1756.989     0.132
   8   3p1/2  1/2   1   4      -2.46986606         7238.951    -0.132
   8   3p3/2  3/2  -2   3      -2.40290312         4289.977     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.955
                                      (S)           -23.056
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001494


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330490968
                  INT       -0.0330490968     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001966769
                  INT       -0.0001966769     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000053354
                  INT        0.0000053354     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190755028
                  INT       -0.0190755028     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009942222
                  INT       -0.0009942222     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001055844
                  INT       -0.0001055844     RAT   1.0000000000
 IT   3  charge   DNS        0.0056420461
                  INT        0.0056420461     RAT   1.0000000000
 IT   3  spin     DNS       -0.0039484783
                  INT       -0.0039484783     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000706069
                  INT        0.0000706069     RAT   1.0000000000
 IT   4  charge   DNS        0.0164875957
                  INT        0.0164875957     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038514660
                  INT       -0.0038514660     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000151414
                  INT       -0.0000151414     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332702329
                  INT       -0.0332702329     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002626417
                  INT       -0.0002626417     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005026
                  INT        0.0000005026     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523817436
                  INT       -0.0523817436     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010137907
                  INT       -0.0010137907     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000149798
                  INT        0.0000149798     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486173033
                  INT       -0.0486173033     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001660551
                  INT       -0.0001660551     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000845372
                  INT       -0.0000845372     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345454750
                  INT       -0.0345454750     RAT   1.0000000000
 IT   8  spin     DNS        0.0058590766
                  INT        0.0058590766     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004564088
                  INT       -0.0004564088     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999823816
 <SCF>:     TOTDOSEF    28.9739940671  TOTDOSEFX   28.9739940671

 <CHRDNS>:  TOTNOS       8.9999823816  DQ          -0.0000176184
 <CHRDNS>:  TOTDOS      28.9739940671  TOTDOSX     28.9739940671


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001762 els.
 E_F CORRECTION      0.00000061
 NEW FERMI ENERGY    0.69988895


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.74 s      0.01
  p    1.4792   1.5336    0.0210  -0.0010   0.00052 -0.00002    -0.00 ns     0.00
  d    1.4092   0.3189    0.0375   0.0009  -0.00133 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0081   0.0007  -0.00028  0.00001   -0.01
 sum   3.3673   2.9643    0.0684  -0.0000  -0.00109 -0.00002    -1.76 v+c   -1.75
 E_band         1.28637704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0011  -0.0005  -0.00000  0.00000    -2.72 s      1.19
  p    2.5364   0.6582   -0.0185  -0.0008   0.00005 -0.00004    -0.05 ns    -0.01
  d   17.5738   2.6067   -0.7843  -0.0124   0.03879 -0.00037    -0.04 cor    1.18
  f    0.3688   0.0666    0.0077   0.0006  -0.00017  0.00002   -0.01
 sum  20.6278   3.8951   -0.7940  -0.0131   0.03867 -0.00040    -2.82 v+c   -1.64
 E_band         2.22562133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.40 s      5.03
  p    2.3463   0.7245   -0.0070  -0.0016   0.00017 -0.00004    -0.02 ns    -0.03
  d   17.1315   3.5932   -0.3408  -0.0517   0.01280  0.00074     0.38 cor    5.00
  f    0.3562   0.0633    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  19.9781   4.9877   -0.3389  -0.0537   0.01279  0.00072    -5.05 v+c   -0.05
 E_band         2.87467370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -7.84 s      9.25
  p    2.2758   0.7668   -0.0021  -0.0022   0.00021 -0.00003    -0.01 ns    -0.04
  d   15.0973   4.5978    0.2579  -0.0925  -0.01679  0.00080     0.69 cor    9.21
  f    0.3438   0.0604    0.0074   0.0006  -0.00018  0.00001   -0.01
 sum  17.8602   6.0656    0.2647  -0.0954  -0.01676  0.00078    -7.17 v+c    2.04
 E_band         3.50521852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0081   0.0004  -0.00000 -0.00000     1.26 s      0.04
  p    1.4091   1.5386    0.0211  -0.0004  -0.00034  0.00001     0.01 ns     0.00
  d    1.8662   0.3740   -0.0132  -0.0017   0.00115 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00007 -0.00000    0.01
 sum   3.8370   3.0146    0.0148  -0.0022   0.00088  0.00000     1.29 v+c    1.33
 E_band         1.26221945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2074   0.5509    0.0066  -0.0002  -0.00000  0.00000    -0.70 s      0.28
  p    1.9019   0.7294    0.0107  -0.0015  -0.00045  0.00001     0.02 ns    -0.00
  d   11.3516   2.5898    0.2648  -0.0026  -0.01235  0.00008     0.03 cor    0.27
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8114   3.9391    0.2814  -0.0048  -0.01273  0.00008    -0.64 v+c   -0.37
 E_band         2.15842729 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0068   0.0001  -0.00000 -0.00000     0.81 s     -1.68
  p    1.8152   0.7871    0.0127  -0.0010  -0.00045  0.00001     0.02 ns     0.01
  d   16.3582   3.5850    0.4990   0.0175  -0.01700 -0.00054    -0.21 cor   -1.67
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00000    0.01
 sum  18.7205   5.0295    0.5176   0.0161  -0.01739 -0.00054     0.62 v+c   -1.05
 E_band         2.80030184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0068   0.0022  -0.00000 -0.00000    13.10 s    -23.06
  p    1.8034   0.8184    0.0102   0.0022  -0.00040 -0.00002    -0.05 ns     0.10
  d   21.3004   4.6082    0.7904   0.2308   0.07174 -0.00341    -2.29 cor  -22.96
  f    0.3230   0.0630   -0.0006  -0.0004   0.00007 -0.00000    0.00
 sum  23.6436   6.1095    0.8067   0.2348   0.07140 -0.00343    10.77 v+c  -12.18
 E_band         3.45147141 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9740   9.0000             0.0183           -0.00058
 E_band         4.88188180 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964315902090197     
 <SCF>:   QEL    21.895129102807683     
 <SCF>:   QEL    22.987731962551273     
 <SCF>:   QEL    24.065614993406932     
 <SCF>:   QEL    13.014622518134759     
 <SCF>:   QEL    21.939061735798269     
 <SCF>:   QEL    23.029488520285557     
 <SCF>:   QEL    24.109499728441730     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10950   0.10950   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328577

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  6.4829D-06     B =  1.8400D-06
     rms-error for type  2:  V =  3.0071D-05     B =  3.6917D-06
     rms-error for type  3:  V =  9.7166D-06     B =  7.2602D-06
     rms-error for type  4:  V =  2.9905D-06     B =  5.9995D-06
     rms-error for type  5:  V =  2.1060D-06     B =  2.6802D-06
     rms-error for type  6:  V =  6.2282D-07     B =  3.8935D-06
     rms-error for type  7:  V =  2.2098D-06     B =  1.2700D-06
     rms-error for type  8:  V =  6.4647D-06     B =  7.7953D-06
     iter. 118     average:  V =  3.0071D-05     B =  7.7953D-06

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.301E-04 0.780E-05 EF  0.69989  0.00000 D  28.974 M   0.0183  -0.0006
     ETOT      -3090.30328577    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686103
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220252     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064606     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752903
          Cr     8  24   2  p  3/2     -40.119304     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502650     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471729
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722339      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720166       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099664       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097267        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174937        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173994        -1182.142    -0.332
   1   2p1/2 -1/2   1   5      -3.99405238        -6004.248     0.332
   1   2p3/2  1/2  -2   3      -3.96173052         1180.414     0.334
   1   2p1/2  1/2   1   3      -3.99406180         6005.974    -0.334
   1   2p3/2  3/2  -2   3      -3.96172111         3543.832     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    -355.61973457     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972664      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037906      -154129.187    -0.999
   2   2s1/2  1/2  -1   3     -38.13010738       154130.634     0.999
                                                      1.447    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321130       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313878        -8619.205    -0.332
   2   2p1/2 -1/2   1   5     -31.68606795       -45064.525     0.331
   2   2p3/2  1/2  -2   3     -31.26306629         8611.784     0.333
   2   2p1/2  1/2   1   3     -31.68613908        45071.698    -0.332
   2   2p3/2  3/2  -2   3     -31.26299382        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829157       -21220.549    -1.000
   2   3s1/2  1/2  -1   3      -3.36750145        21220.302     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639131        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612872        -1002.534    -0.319
   2   3p1/2 -1/2   1   5      -1.68396576        -5172.925     0.319
   2   3p3/2  1/2  -2   3      -1.63586898          975.541     0.348
   2   3p1/2  1/2   1   3      -1.68422594         5199.977    -0.347
   2   3p3/2  3/2  -2   3      -1.63561200         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.228
                                      (S)             1.238
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000589

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932433     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931235      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531569      -180154.326    -0.998
   3   2s1/2  1/2  -1   3     -42.98398296       180161.633     0.998
                                                      7.308    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924299       -30275.494    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889216       -10109.173    -0.331
   3   2p1/2 -1/2   1   5     -36.10883884       -52996.993     0.330
   3   2p3/2  1/2  -2   3     -35.58854179        10075.003     0.334
   3   2p1/2  1/2   1   3     -36.10918196        53029.911    -0.334
   3   2p3/2  3/2  -2   3     -35.58819188        30276.730     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338084       -25388.175    -1.000
   3   3s1/2  1/2  -1   3      -3.92991481        25385.911     1.000
                                                     -2.264     0.000

   3   3p3/2 -3/2  -2  14      -2.01581286        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463949        -1260.087    -0.283
   3   3p1/2 -1/2   1   5      -2.07501572        -6261.008     0.283
   3   3p3/2  1/2  -2   4      -2.01351015         1148.217     0.381
   3   3p1/2  1/2   1   4      -2.07614841         6373.397    -0.381
   3   3p3/2  3/2  -2   3      -2.01242024         3598.711     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.208
                                      (S)             5.236
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001034

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358335     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355752      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046742      -209100.926    -0.998
   4   2s1/2  1/2  -1   3     -48.04757877       209116.953     0.998
                                                     16.028    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477547       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401808       -11764.194    -0.330
   4   2p1/2 -1/2   1   5     -40.73686594       -61849.012     0.328
   4   2p3/2  1/2  -2   3     -40.10326247        11693.830     0.336
   4   2p1/2  1/2   1   3     -40.73760495        61916.630    -0.335
   4   2p3/2  3/2  -2   3     -40.10250860        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206233       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526908        29935.820     1.000
                                                     -6.883     0.000

   4   3p3/2 -3/2  -2  14      -2.38500166        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266905        -1545.258    -0.253
   4   3p1/2 -1/2   1   5      -2.45742697        -7444.105     0.253
   4   3p3/2  1/2  -2   4      -2.38047420         1336.975     0.406
   4   3p1/2  1/2   1   4      -2.45963174         7653.936    -0.406
   4   3p3/2  3/2  -2   3      -2.37839527         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.594
                                      (S)             9.637
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299773      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300442       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998235       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998531        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092809        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092894        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328520        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092978         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328434         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98093063         3547.256     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    -355.64856625     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855363      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139086      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135195       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400772       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399571        -8615.903    -0.333
   6   2p1/2 -1/2   1   5     -31.71697245       -45066.414     0.332
   6   2p3/2  1/2  -2   3     -31.29398370         8614.671     0.333
   6   2p1/2  1/2   1   3     -31.71698434        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397169        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226060       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39213409        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837558        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833071         -993.995    -0.331
   6   3p1/2 -1/2   1   5      -1.70655788        -5199.506     0.331
   6   3p3/2  1/2  -2   3      -1.65828592          989.351     0.336
   6   3p1/2  1/2   1   3      -1.70660249         5204.114    -0.336
   6   3p3/2  3/2  -2   3      -1.65824121         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000245

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610452     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609656      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184270      -180159.404    -0.998
   7   2s1/2  1/2  -1   3     -43.01231530       180156.754     0.998
                                                     -2.650     0.000

   7   2p3/2 -3/2  -2   9     -35.61588017       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600274       -10086.017    -0.333
   7   2p1/2 -1/2   1   5     -36.13641343       -53018.979     0.332
   7   2p3/2  1/2  -2   3     -35.61612537        10097.974     0.332
   7   2p1/2  1/2   1   3     -36.13629346        53007.479    -0.331
   7   2p3/2  3/2  -2   3     -35.61624805        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400721       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521966        25416.162     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511543        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550337        -1183.125    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.567     0.350
   7   3p3/2  1/2  -2   3      -2.03589624         1221.940     0.316
   7   3p1/2  1/2   1   3      -2.09708034         6313.525    -0.316
   7   3p3/2  3/2  -2   3      -2.03629423         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.741
                                      (S)            -1.750
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023426     -2312163.043    -0.990
   8   1s1/2  1/2  -1   2    -430.22026947      2312161.860     0.990
                                                     -1.183     0.000

   8   2s1/2 -1/2  -1   7     -48.06097549      -209130.605    -0.998
   8   2s1/2  1/2  -1   3     -48.06823671       209090.180     0.998
                                                    -40.426     0.000

   8   2p3/2 -3/2  -2   9     -40.11646004       -35190.270    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834494       -11641.840    -0.340
   8   2p1/2 -1/2   1   5     -40.75384153       -61967.314     0.339
   8   2p3/2  1/2  -2   3     -40.12024083        11818.394     0.325
   8   2p1/2  1/2   1   3     -40.75198761        61797.691    -0.324
   8   2p3/2  3/2  -2   3     -40.12214789        35183.442     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49413864       -29944.542    -1.000
   8   3s1/2  1/2  -1   3      -4.51116176        29962.148     1.000
                                                     17.605    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666962        -4286.062    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144851        -1244.712    -0.503
   8   3p1/2 -1/2   1   5      -2.47523377        -7755.106     0.503
   8   3p3/2  1/2  -2   4      -2.39685105         1773.787     0.124
   8   3p1/2  1/2   1   4      -2.46980587         7222.051    -0.123
   8   3p3/2  3/2  -2   3      -2.40321192         4290.044     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.899
                                      (S)           -24.003
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001552


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330464067
                  INT       -0.0330464067     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002045648
                  INT       -0.0002045648     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055406
                  INT        0.0000055406     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190957397
                  INT       -0.0190957397     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010338956
                  INT       -0.0010338956     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001097783
                  INT       -0.0001097783     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377211
                  INT        0.0056377211     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041100434
                  INT       -0.0041100434     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736032
                  INT        0.0000736032     RAT   1.0000000000
 IT   4  charge   DNS        0.0164825459
                  INT        0.0164825459     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040090665
                  INT       -0.0040090665     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157125
                  INT       -0.0000157125     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699273
                  INT       -0.0332699273     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002732317
                  INT       -0.0002732317     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005175
                  INT        0.0000005175     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523791686
                  INT       -0.0523791686     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010546136
                  INT       -0.0010546136     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156096
                  INT        0.0000156096     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486071717
                  INT       -0.0486071717     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001712841
                  INT       -0.0001712841     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000879562
                  INT       -0.0000879562     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345006068
                  INT       -0.0345006068     RAT   1.0000000000
 IT   8  spin     DNS        0.0061001948
                  INT        0.0061001948     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004742807
                  INT       -0.0004742807     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999660689
 <SCF>:     TOTDOSEF    28.9757811634  TOTDOSEFX   28.9757811634

 <CHRDNS>:  TOTNOS       8.9999660689  DQ          -0.0000339311
 <CHRDNS>:  TOTDOS      28.9757811634  TOTDOSX     28.9757811634


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003393 els.
 E_F CORRECTION      0.00000117
 NEW FERMI ENERGY    0.69989012


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0218  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0390   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.82
 E_band         1.28638543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5368   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5765   2.6067   -0.8163  -0.0130   0.04036 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6310   3.8951   -0.8263  -0.0137   0.04023 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.24
  p    2.3467   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1344   3.5932   -0.3547  -0.0539   0.01330  0.00077     0.40 cor    5.21
  f    0.3562   0.0633    0.0079   0.0006  -0.00019  0.00002   -0.01
 sum  19.9813   4.9877   -0.3527  -0.0559   0.01329  0.00075    -5.26 v+c   -0.05
 E_band         2.87468020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.16 s      9.64
  p    2.2762   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0990   4.5978    0.2688  -0.0963  -0.01751  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8623   6.0656    0.2758  -0.0994  -0.01748  0.00081    -7.46 v+c    2.13
 E_band         3.50521440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4093   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8375   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2757  -0.0027  -0.01284  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8131   3.9391    0.2930  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5194   0.0182  -0.01767 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7226   5.0295    0.5388   0.0167  -0.01808 -0.00056     0.64 v+c   -1.10
 E_band         2.80031591 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.64 s    -24.00
  p    1.8037   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2949   4.6082    0.8217   0.2403   0.07471 -0.00355    -2.38 cor  -23.90
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6384   6.1095    0.8388   0.2444   0.07437 -0.00357    11.22 v+c  -12.68
 E_band         3.45142957 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9758   9.0000             0.0190           -0.00060
 E_band         4.88188384 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320136980396     
 <SCF>:   QEL    21.895127544427410     
 <SCF>:   QEL    22.987732366960365     
 <SCF>:   QEL    24.065611399210862     
 <SCF>:   QEL    13.014624409881462     
 <SCF>:   QEL    21.939063848892566     
 <SCF>:   QEL    23.029491300329173     
 <SCF>:   QEL    24.109487855516456     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  6.3545D-06     B =  1.7523D-06
     rms-error for type  2:  V =  3.2315D-06     B =  4.9285D-06
     rms-error for type  3:  V =  1.4573D-06     B =  6.1070D-06
     rms-error for type  4:  V =  1.3416D-05     B =  3.0830D-06
     rms-error for type  5:  V =  2.7809D-06     B =  2.0858D-06
     rms-error for type  6:  V =  2.3758D-06     B =  3.9647D-06
     rms-error for type  7:  V =  4.4107D-06     B =  1.0080D-06
     rms-error for type  8:  V =  2.1371D-05     B =  4.0928D-06
     iter. 119     average:  V =  2.1371D-05     B =  6.1070D-06

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.214E-04 0.611E-05 EF  0.69989  0.00000 D  28.976 M   0.0190  -0.0006
     ETOT      -3090.30328590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220250     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064603     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119301     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502648     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722321      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099641       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097236        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174916        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173970        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405210        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173024         1180.411     0.334
   1   2p1/2  1/2   1   3      -3.99406155         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172079         3543.832     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    -355.61973538     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972742      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037984      -154129.185    -0.999
   2   2s1/2  1/2  -1   3     -38.13010726       154130.637     0.999
                                                      1.452    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321204       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313928        -8619.217    -0.332
   2   2p1/2 -1/2   1   5     -31.68606821       -45064.514     0.331
   2   2p3/2  1/2  -2   3     -31.26306654         8611.771     0.333
   2   2p1/2  1/2   1   3     -31.68613958        45071.711    -0.332
   2   2p3/2  3/2  -2   3     -31.26299383        25846.598     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829308       -21220.550    -1.000
   2   3s1/2  1/2  -1   3      -3.36750032        21220.302     1.000
                                                     -0.248     0.000

   2   3p3/2 -3/2  -2  14      -1.63639282        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612934        -1002.581    -0.319
   2   3p1/2 -1/2   1   5      -1.68396555        -5172.877     0.319
   2   3p3/2  1/2  -2   3      -1.63586873          975.498     0.348
   2   3p1/2  1/2   1   3      -1.68422660         5200.020    -0.347
   2   3p3/2  3/2  -2   3      -1.63561091         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.232
                                      (S)             1.242
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000591

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932486     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931284      2023733.385     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531794      -180154.314    -0.998
   3   2s1/2  1/2  -1   3     -42.98398056       180161.647     0.998
                                                      7.333    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924481       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889276       -10109.233    -0.331
   3   2p1/2 -1/2   1   5     -36.10883824       -52996.936     0.330
   3   2p3/2  1/2  -2   3     -35.58854116        10074.943     0.334
   3   2p1/2  1/2   1   3     -36.10918256        53029.969    -0.334
   3   2p3/2  3/2  -2   3     -35.58819004        30276.732     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338662       -25388.178    -1.000
   3   3s1/2  1/2  -1   3      -3.92990850        25385.906     1.000
                                                     -2.272     0.000

   3   3p3/2 -3/2  -2  14      -2.01581853        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464091        -1260.313    -0.283
   3   3p1/2 -1/2   1   5      -2.07501379        -6260.780     0.282
   3   3p3/2  1/2  -2   4      -2.01350765         1148.052     0.381
   3   3p1/2  1/2   1   4      -2.07615043         6373.562    -0.381
   3   3p3/2  3/2  -2   3      -2.01241407         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.226
                                      (S)             5.255
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001037

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358423     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355832      2312159.530     0.990
                                                      0.494    -0.000

   4   2s1/2 -1/2  -1   7     -48.05047245      -209100.899    -0.998
   4   2s1/2  1/2  -1   3     -48.04757363       209116.983     0.998
                                                     16.084    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477951       -35185.124    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401945       -11764.320    -0.329
   4   2p1/2 -1/2   1   5     -40.73686471       -61848.892     0.328
   4   2p3/2  1/2  -2   3     -40.10326117        11693.707     0.336
   4   2p1/2  1/2   1   3     -40.73760632        61916.748    -0.335
   4   2p3/2  3/2  -2   3     -40.10250465        35187.839     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49207399       -29942.714    -1.000
   4   3s1/2  1/2  -1   3      -4.48525680        29935.807     1.000
                                                     -6.907     0.000

   4   3p3/2 -3/2  -2  14      -2.38501302        -4285.027    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267171        -1545.719    -0.253
   4   3p1/2 -1/2   1   5      -2.45742372        -7443.642     0.253
   4   3p3/2  1/2  -2   4      -2.38046918         1336.697     0.407
   4   3p1/2  1/2   1   4      -2.45963620         7654.216    -0.407
   4   3p3/2  3/2  -2   3      -2.37838335         4283.472     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.628
                                      (S)             9.671
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000804

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299743      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300414       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998210       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998507        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092784        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092869        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328496        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092954         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328409         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98093039         3547.256     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    -355.64856642     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855376      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139077      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135171       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400765       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399560        -8615.905    -0.333
   6   2p1/2 -1/2   1   5     -31.71697230       -45066.412     0.332
   6   2p3/2  1/2  -2   3     -31.29398354         8614.669     0.333
   6   2p1/2  1/2   1   3     -31.71698423        45067.624    -0.332
   6   2p3/2  3/2  -2   2     -31.29397149        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226057       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39213360        21258.633     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837556        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833053         -994.003    -0.331
   6   3p1/2 -1/2   1   5      -1.70655755        -5199.498     0.331
   6   3p3/2  1/2  -2   3      -1.65828558          989.343     0.336
   6   3p1/2  1/2   1   3      -1.70660231         5204.122    -0.336
   6   3p3/2  3/2  -2   3      -1.65824072         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000245

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610469     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609670      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184162      -180159.409    -0.998
   7   2s1/2  1/2  -1   3     -43.01231592       180156.750     0.998
                                                     -2.659     0.000

   7   2p3/2 -3/2  -2   9     -35.61587933       -30276.194    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600233       -10085.995    -0.333
   7   2p1/2 -1/2   1   5     -36.13641346       -53019.000     0.332
   7   2p3/2  1/2  -2   3     -35.61612540        10097.996     0.332
   7   2p1/2  1/2   1   3     -36.13629306        53007.458    -0.331
   7   2p3/2  3/2  -2   3     -35.61624852        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400467       -25415.236    -1.000
   7   3s1/2  1/2  -1   3      -3.95522147        25416.163     1.000
                                                      0.927    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511296        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550227        -1183.059    -0.350
   7   3p1/2 -1/2   1   5      -2.09747502        -6352.633     0.350
   7   3p3/2  1/2  -2   3      -2.03589655         1222.013     0.316
   7   3p1/2  1/2   1   3      -2.09707931         6313.451    -0.316
   7   3p3/2  3/2  -2   3      -2.03629599         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.747
                                      (S)            -1.756
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023259     -2312163.047    -0.990
   8   1s1/2  1/2  -1   2    -430.22026793      2312161.859     0.990
                                                     -1.187     0.000

   8   2s1/2 -1/2  -1   7     -48.06096019      -209130.677    -0.998
   8   2s1/2  1/2  -1   3     -48.06824673       209090.111     0.998
                                                    -40.567     0.000

   8   2p3/2 -3/2  -2   9     -40.11644759       -35190.282    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833903       -11641.540    -0.341
   8   2p1/2 -1/2   1   5     -40.75384232       -61967.602     0.339
   8   2p3/2  1/2  -2   3     -40.12024152        11818.710     0.325
   8   2p1/2  1/2   1   3     -40.75198193        61797.388    -0.324
   8   2p3/2  3/2  -2   3     -40.12215527        35183.430     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49410703       -29944.507    -1.000
   8   3s1/2  1/2  -1   3      -4.51118950        29962.173     1.000
                                                     17.667    -0.000

   8   3p3/2 -3/2  -2  14      -2.38663899        -4286.054    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143218        -1244.304    -0.504
   8   3p1/2 -1/2   1   5      -2.47524653        -7755.519     0.503
   8   3p3/2  1/2  -2   4      -2.39685279         1775.282     0.123
   8   3p1/2  1/2   1   4      -2.46980048         7220.546    -0.123
   8   3p3/2  3/2  -2   3      -2.40323897         4290.050     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.982
                                      (S)           -24.087
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001557


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330464649
                  INT       -0.0330464649     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002052519
                  INT       -0.0002052519     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055591
                  INT        0.0000055591     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190960563
                  INT       -0.0190960563     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010376178
                  INT       -0.0010376178     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001101377
                  INT       -0.0001101377     RAT   1.0000000000
 IT   3  charge   DNS        0.0056375620
                  INT        0.0056375620     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041243769
                  INT       -0.0041243769     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000738690
                  INT        0.0000738690     RAT   1.0000000000
 IT   4  charge   DNS        0.0164811860
                  INT        0.0164811860     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040229421
                  INT       -0.0040229421     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157642
                  INT       -0.0000157642     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700476
                  INT       -0.0332700476     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002741754
                  INT       -0.0002741754     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005191
                  INT        0.0000005191     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523794489
                  INT       -0.0523794489     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010582051
                  INT       -0.0010582051     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156606
                  INT        0.0000156606     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486071787
                  INT       -0.0486071787     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001716956
                  INT       -0.0001716956     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000882679
                  INT       -0.0000882679     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344978045
                  INT       -0.0344978045     RAT   1.0000000000
 IT   8  spin     DNS        0.0061215671
                  INT        0.0061215671     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004758744
                  INT       -0.0004758744     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999950045
 <SCF>:     TOTDOSEF    28.9755563069  TOTDOSEFX   28.9755563069

 <CHRDNS>:  TOTNOS       8.9999950045  DQ          -0.0000049955
 <CHRDNS>:  TOTDOS      28.9755563069  TOTDOSX     28.9755563069


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000500 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.69989029


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.82 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0392   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0714  -0.0000  -0.00114 -0.00002    -1.84 v+c   -1.83
 E_band         1.28638631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.84 s      1.24
  p    2.5368   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5765   2.6067   -0.8191  -0.0130   0.04050 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6309   3.8951   -0.8292  -0.0137   0.04037 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.65 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1342   3.5932   -0.3559  -0.0541   0.01335  0.00077     0.40 cor    5.23
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9811   4.9877   -0.3539  -0.0561   0.01333  0.00075    -5.28 v+c   -0.05
 E_band         2.87468140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.19 s      9.67
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0987   4.5978    0.2697  -0.0967  -0.01757  0.00083     0.72 cor    9.63
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8620   6.0656    0.2768  -0.0998  -0.01754  0.00082    -7.49 v+c    2.14
 E_band         3.50521485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0221  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0155  -0.0023   0.00092  0.00000     1.34 v+c    1.39
 E_band         1.26222518 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3530   2.5898    0.2767  -0.0028  -0.01289  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8131   3.9391    0.2940  -0.0050  -0.01329  0.00009    -0.67 v+c   -0.38
 E_band         2.15843656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.84 s     -1.76
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3601   3.5850    0.5212   0.0183  -0.01773 -0.00057    -0.22 cor   -1.75
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7226   5.0295    0.5407   0.0168  -0.01814 -0.00056     0.65 v+c   -1.10
 E_band         2.80031749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.69 s    -24.09
  p    1.8036   0.8184    0.0107   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2944   4.6082    0.8245   0.2411   0.07498 -0.00356    -2.39 cor  -23.98
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6379   6.1095    0.8416   0.2453   0.07463 -0.00358    11.26 v+c  -12.72
 E_band         3.45142393 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9756   9.0000             0.0191           -0.00061
 E_band         4.88188431 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320661328944     
 <SCF>:   QEL    21.895128080991164     
 <SCF>:   QEL    22.987732955872094     
 <SCF>:   QEL    24.065612143367847     
 <SCF>:   QEL    13.014624733035042     
 <SCF>:   QEL    21.939064499292314     
 <SCF>:   QEL    23.029491853947476     
 <SCF>:   QEL    24.109483245731425     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.8387D-06     B =  1.6349D-06
     rms-error for type  2:  V =  6.0580D-06     B =  4.7222D-06
     rms-error for type  3:  V =  3.2214D-07     B =  6.0103D-06
     rms-error for type  4:  V =  7.4169D-06     B =  2.6885D-06
     rms-error for type  5:  V =  4.3492D-06     B =  1.9287D-06
     rms-error for type  6:  V =  8.3331D-06     B =  3.7958D-06
     rms-error for type  7:  V =  4.3627D-06     B =  9.4815D-07
     rms-error for type  8:  V =  1.7834D-05     B =  3.7712D-06
     iter. 120     average:  V =  1.7834D-05     B =  6.0103D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.178E-04 0.601E-05 EF  0.69989  0.00000 D  28.976 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984651     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588719     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203573     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737236
          Cr     4  24   2  p  3/2     -40.103644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488667     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136355
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220261     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752912
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722395      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720248       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099717       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174988        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174057        -1182.132    -0.332
   1   2p1/2 -1/2   1   5      -3.99405311        -6004.258     0.332
   1   2p3/2  1/2  -2   3      -3.96173126         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406242         6005.964    -0.334
   1   2p3/2  3/2  -2   3      -3.96172195         3543.832     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    -355.61973539     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972754      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037741      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13010901       154130.627     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321008       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313844        -8619.160    -0.332
   2   2p1/2 -1/2   1   5     -31.68606848       -45064.569     0.331
   2   2p3/2  1/2  -2   3     -31.26306682         8611.828     0.333
   2   2p1/2  1/2   1   3     -31.68613875        45071.656    -0.332
   2   2p3/2  3/2  -2   3     -31.26299522        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828598       -21220.549    -1.000
   2   3s1/2  1/2  -1   3      -3.36750539        21220.305     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638576        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612637        -1002.364    -0.319
   2   3p1/2 -1/2   1   5      -1.68396642        -5173.096     0.319
   2   3p3/2  1/2  -2   3      -1.63586976          975.697     0.347
   2   3p1/2  1/2   1   3      -1.68422346         5199.822    -0.347
   2   3p3/2  3/2  -2   3      -1.63561585         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932623     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931439      2023733.384     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530926      -180154.370    -0.998
   3   2s1/2  1/2  -1   3     -42.98399213       180161.592     0.998
                                                      7.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923828       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889156       -10108.972    -0.331
   3   2p1/2 -1/2   1   5     -36.10884228       -52997.188     0.330
   3   2p3/2  1/2  -2   3     -35.58854529        10075.201     0.334
   3   2p1/2  1/2   1   3     -36.10918139        53029.720    -0.334
   3   2p3/2  3/2  -2   3     -35.58819947        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336119       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993571        25385.926     1.000
                                                     -2.238     0.000

   3   3p3/2 -3/2  -2  14      -2.01579359        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463444        -1259.326    -0.283
   3   3p1/2 -1/2   1   5      -2.07502194        -6261.772     0.283
   3   3p3/2  1/2  -2   4      -2.01351828         1148.768     0.380
   3   3p1/2  1/2   1   4      -2.07614141         6372.843    -0.380
   3   3p3/2  3/2  -2   3      -2.01244066         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.147
                                      (S)             5.175
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358625     -2312159.040    -0.990
   4   1s1/2  1/2  -1   2    -430.20356072      2312159.527     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045232      -209101.023    -0.998
   4   2s1/2  1/2  -1   3     -48.04759799       209116.860     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476417       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401581       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687247       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326917        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760270        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252424        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202289       -29942.665    -1.000
   4   3s1/2  1/2  -1   3      -4.48531034        29935.864     1.000
                                                     -6.801     0.000

   4   3p3/2 -3/2  -2  14      -2.38496325        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265992        -1543.707    -0.254
   4   3p1/2 -1/2   1   5      -2.45743783        -7445.667     0.254
   4   3p3/2  1/2  -2   4      -2.38049097         1337.913     0.406
   4   3p1/2  1/2   1   4      -2.45961657         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843534         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000791

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299817      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300477       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998284       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998576        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092858        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092942        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328567        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093025         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328482         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093109         3547.256     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    -355.64856761     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855513      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139158      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135305       154128.745     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400850       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399661        -8615.896    -0.333
   6   2p1/2 -1/2   1   5     -31.71697347       -45066.421     0.332
   6   2p3/2  1/2  -2   3     -31.29398472         8614.677     0.333
   6   2p1/2  1/2   1   3     -31.71698525        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29397283        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226062       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213537        21258.632     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837554        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833112         -993.971    -0.331
   6   3p1/2 -1/2   1   5      -1.70655875        -5199.530     0.331
   6   3p3/2  1/2  -2   3      -1.65828679          989.374     0.336
   6   3p1/2  1/2   1   3      -1.70660290         5204.091    -0.336
   6   3p3/2  3/2  -2   3      -1.65824253         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.284
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610610     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609823      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184665      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231361       180156.771     0.998
                                                     -2.618     0.000

   7   2p3/2 -3/2  -2   9     -35.61588355       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600466       -10086.088    -0.333
   7   2p1/2 -1/2   1   5     -36.13641389       -53018.911     0.332
   7   2p3/2  1/2  -2   3     -35.61612582        10097.902     0.332
   7   2p1/2  1/2   1   3     -36.13629536        53007.548    -0.331
   7   2p3/2  3/2  -2   3     -35.61624703        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401538       -25415.244    -1.000
   7   3s1/2  1/2  -1   3      -3.95521336        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512340        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550676        -1183.344    -0.350
   7   3p1/2 -1/2   1   5      -2.09747309        -6352.347     0.350
   7   3p3/2  1/2  -2   3      -2.03589493         1221.695     0.316
   7   3p1/2  1/2   1   3      -2.09708350         6313.771    -0.316
   7   3p3/2  3/2  -2   3      -2.03628812         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.720
                                      (S)            -1.729
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024322     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027803      2312161.867     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102634      -209130.371    -0.998
   8   2s1/2  1/2  -1   3     -48.06820280       209090.417     0.998
                                                    -39.954     0.000

   8   2p3/2 -3/2  -2   9     -40.11650176       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836479       -11642.844    -0.340
   8   2p1/2 -1/2   1   5     -40.75383899       -61966.352     0.339
   8   2p3/2  1/2  -2   3     -40.12023854        11817.336     0.325
   8   2p1/2  1/2   1   3     -40.75200670        61798.709    -0.324
   8   2p3/2  3/2  -2   3     -40.12212321        35183.482     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424318       -29944.660    -1.000
   8   3s1/2  1/2  -1   3      -4.51106754        29962.060     1.000
                                                     17.400    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677097        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150184        -1246.089    -0.501
   8   3p1/2 -1/2   1   5      -2.47518989        -7753.713     0.501
   8   3p3/2  1/2  -2   4      -2.39684379         1768.793     0.126
   8   3p1/2  1/2   1   4      -2.46982287         7227.074    -0.126
   8   3p3/2  3/2  -2   3      -2.40312011         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.620
                                      (S)           -23.723
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330476024
                  INT       -0.0330476024     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022243
                  INT       -0.0002022243     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054807
                  INT        0.0000054807     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190875230
                  INT       -0.0190875230     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010224421
                  INT       -0.0010224421     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085287
                  INT       -0.0001085287     RAT   1.0000000000
 IT   3  charge   DNS        0.0056394337
                  INT        0.0056394337     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040624025
                  INT       -0.0040624025     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727180
                  INT        0.0000727180     RAT   1.0000000000
 IT   4  charge   DNS        0.0164829810
                  INT        0.0164829810     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039624206
                  INT       -0.0039624206     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155457
                  INT       -0.0000155457     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332702052
                  INT       -0.0332702052     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701157
                  INT       -0.0002701157     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005135
                  INT        0.0000005135     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523805625
                  INT       -0.0523805625     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010425505
                  INT       -0.0010425505     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154181
                  INT        0.0000154181     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486113903
                  INT       -0.0486113903     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697018
                  INT       -0.0001697018     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869587
                  INT       -0.0000869587     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345158216
                  INT       -0.0345158216     RAT   1.0000000000
 IT   8  spin     DNS        0.0060289587
                  INT        0.0060289587     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690332
                  INT       -0.0004690332     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000107018
 <SCF>:     TOTDOSEF    28.9747199340  TOTDOSEFX   28.9747199340

 <CHRDNS>:  TOTNOS       9.0000107018  DQ           0.0000107018
 <CHRDNS>:  TOTDOS      28.9747199340  TOTDOSX     28.9747199340


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001070 els.
 E_F CORRECTION     -0.00000037
 NEW FERMI ENERGY    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5754   2.6067   -0.8069  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6296   3.8951   -0.8168  -0.0135   0.03977 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1330   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9797   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87468068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0980   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8611   6.0656    0.2725  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521762 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2725  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8124   3.9391    0.2895  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8153   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5134   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01787 -0.00055     0.64 v+c   -1.08
 E_band         2.80031225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.72
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8125   0.2375   0.07383 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8294   0.2416   0.07349 -0.00353    11.09 v+c  -12.53
 E_band         3.45143663 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9747   9.0000             0.0188           -0.00060
 E_band         4.88188408 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319073130982     
 <SCF>:   QEL    21.895133735830438     
 <SCF>:   QEL    22.987735249751889     
 <SCF>:   QEL    24.065614799707035     
 <SCF>:   QEL    13.014624300518010     
 <SCF>:   QEL    21.939064399594624     
 <SCF>:   QEL    23.029490702076011     
 <SCF>:   QEL    24.109481132493915     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98774  -0.01226   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.6233D-06     B =  1.4507D-06
     rms-error for type  2:  V =  4.0269D-05     B =  3.7676D-06
     rms-error for type  3:  V =  1.2924D-05     B =  6.1612D-06
     rms-error for type  4:  V =  2.8007D-06     B =  3.3645D-06
     rms-error for type  5:  V =  2.1136D-05     B =  1.9418D-06
     rms-error for type  6:  V =  3.0587D-05     B =  3.4863D-06
     rms-error for type  7:  V =  1.8416D-05     B =  9.7371D-07
     rms-error for type  8:  V =  9.2546D-05     B =  5.4055D-06
     iter. 121     average:  V =  9.2546D-05     B =  6.1612D-06

     execution time for last iteration        13.386 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.925E-04 0.616E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686103
          Ti     2  22   2  p  3/2     -31.263102     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588719     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203573     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737236
          Cr     4  24   2  p  3/2     -40.103644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488667     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220261     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064615     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752913
          Cr     8  24   2  p  3/2     -40.119313     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502656     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471734
          Cr     8  24   3  p  3/2      -2.394946     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722399      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720251       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099721       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097352        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174992        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174060        -1182.132    -0.332
   1   2p1/2 -1/2   1   5      -3.99405314        -6004.258     0.332
   1   2p3/2  1/2  -2   3      -3.96173129         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406246         6005.964    -0.334
   1   2p3/2  3/2  -2   3      -3.96172198         3543.832     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    -355.61973525     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972740      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037725      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13010886       154130.627     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320992       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313828        -8619.160    -0.332
   2   2p1/2 -1/2   1   5     -31.68606833       -45064.569     0.331
   2   2p3/2  1/2  -2   3     -31.26306666         8611.829     0.333
   2   2p1/2  1/2   1   3     -31.68613859        45071.656    -0.332
   2   2p3/2  3/2  -2   3     -31.26299507        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828578       -21220.549    -1.000
   2   3s1/2  1/2  -1   3      -3.36750523        21220.305     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638556        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612618        -1002.363    -0.319
   2   3p1/2 -1/2   1   5      -1.68396624        -5173.097     0.319
   2   3p3/2  1/2  -2   3      -1.63586959          975.697     0.347
   2   3p1/2  1/2   1   3      -1.68422327         5199.821    -0.347
   2   3p3/2  3/2  -2   3      -1.63561569         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932597     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931413      2023733.384     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530908      -180154.370    -0.998
   3   2s1/2  1/2  -1   3     -42.98399191       180161.592     0.998
                                                      7.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923808       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889135       -10108.972    -0.331
   3   2p1/2 -1/2   1   5     -36.10884207       -52997.187     0.330
   3   2p3/2  1/2  -2   3     -35.58854507        10075.201     0.334
   3   2p1/2  1/2   1   3     -36.10918118        53029.721    -0.334
   3   2p3/2  3/2  -2   3     -35.58819924        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336111       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993554        25385.926     1.000
                                                     -2.238     0.000

   3   3p3/2 -3/2  -2  14      -2.01579351        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463433        -1259.328    -0.283
   3   3p1/2 -1/2   1   5      -2.07502180        -6261.770     0.283
   3   3p3/2  1/2  -2   4      -2.01351814         1148.767     0.380
   3   3p1/2  1/2   1   4      -2.07614131         6372.844    -0.380
   3   3p3/2  3/2  -2   3      -2.01244050         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.147
                                      (S)             5.175
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001021

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358595     -2312159.040    -0.990
   4   1s1/2  1/2  -1   2    -430.20356043      2312159.527     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045211      -209101.023    -0.998
   4   2s1/2  1/2  -1   3     -48.04759779       209116.860     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476396       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401559       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687226       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326895        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760248        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252403        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202279       -29942.665    -1.000
   4   3s1/2  1/2  -1   3      -4.48531024        29935.864     1.000
                                                     -6.801     0.000

   4   3p3/2 -3/2  -2  14      -2.38496316        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265983        -1543.707    -0.254
   4   3p1/2 -1/2   1   5      -2.45743774        -7445.667     0.254
   4   3p3/2  1/2  -2   4      -2.38049088         1337.913     0.406
   4   3p1/2  1/2   1   4      -2.45961648         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843525         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000791

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299809      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300470       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998276       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998568        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092851        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092934        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328560        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093018         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328475         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093101         3547.256     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    -355.64856751     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855504      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139149      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135295       154128.745     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400841       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399652        -8615.897    -0.333
   6   2p1/2 -1/2   1   5     -31.71697338       -45066.421     0.332
   6   2p3/2  1/2  -2   3     -31.29398463         8614.677     0.333
   6   2p1/2  1/2   1   3     -31.71698516        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29397274        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226053       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213525        21258.632     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837545        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833102         -993.972    -0.331
   6   3p1/2 -1/2   1   5      -1.70655864        -5199.530     0.331
   6   3p3/2  1/2  -2   3      -1.65828668          989.374     0.336
   6   3p1/2  1/2   1   3      -1.70660280         5204.092    -0.336
   6   3p3/2  3/2  -2   3      -1.65824242         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.284
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610596     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609809      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184653      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231350       180156.770     0.998
                                                     -2.618     0.000

   7   2p3/2 -3/2  -2   9     -35.61588343       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600454       -10086.088    -0.333
   7   2p1/2 -1/2   1   5     -36.13641378       -53018.911     0.332
   7   2p3/2  1/2  -2   3     -35.61612570        10097.903     0.332
   7   2p1/2  1/2   1   3     -36.13629524        53007.548    -0.331
   7   2p3/2  3/2  -2   3     -35.61624692        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401529       -25415.244    -1.000
   7   3s1/2  1/2  -1   3      -3.95521329        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512331        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550668        -1183.344    -0.350
   7   3p1/2 -1/2   1   5      -2.09747301        -6352.347     0.350
   7   3p3/2  1/2  -2   3      -2.03589486         1221.696     0.316
   7   3p1/2  1/2   1   3      -2.09708342         6313.771    -0.316
   7   3p3/2  3/2  -2   3      -2.03628805         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.720
                                      (S)            -1.729
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024389     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027870      2312161.867     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102699      -209130.371    -0.998
   8   2s1/2  1/2  -1   3     -48.06820352       209090.417     0.998
                                                    -39.954     0.000

   8   2p3/2 -3/2  -2   9     -40.11650242       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836547       -11642.843    -0.340
   8   2p1/2 -1/2   1   5     -40.75383968       -61966.352     0.339
   8   2p3/2  1/2  -2   3     -40.12023924        11817.337     0.325
   8   2p1/2  1/2   1   3     -40.75200738        61798.708    -0.324
   8   2p3/2  3/2  -2   3     -40.12212393        35183.482     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424366       -29944.660    -1.000
   8   3s1/2  1/2  -1   3      -4.51106820        29962.061     1.000
                                                     17.400    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677144        -4286.089    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150235        -1246.088    -0.501
   8   3p1/2 -1/2   1   5      -2.47519049        -7753.714     0.501
   8   3p3/2  1/2  -2   4      -2.39684436         1768.798     0.126
   8   3p1/2  1/2   1   4      -2.46982342         7227.070    -0.126
   8   3p3/2  3/2  -2   3      -2.40312076         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.620
                                      (S)           -23.723
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330475108
                  INT       -0.0330475108     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022256
                  INT       -0.0002022256     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054805
                  INT        0.0000054805     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190882418
                  INT       -0.0190882418     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223788
                  INT       -0.0010223788     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085337
                  INT       -0.0001085337     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391140
                  INT        0.0056391140     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040624390
                  INT       -0.0040624390     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727200
                  INT        0.0000727200     RAT   1.0000000000
 IT   4  charge   DNS        0.0164830821
                  INT        0.0164830821     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039624805
                  INT       -0.0039624805     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155433
                  INT       -0.0000155433     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701718
                  INT       -0.0332701718     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701151
                  INT       -0.0002701151     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005133
                  INT        0.0000005133     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523804652
                  INT       -0.0523804652     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010425648
                  INT       -0.0010425648     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154192
                  INT        0.0000154192     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486111252
                  INT       -0.0486111252     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697084
                  INT       -0.0001697084     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869574
                  INT       -0.0000869574     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345150138
                  INT       -0.0345150138     RAT   1.0000000000
 IT   8  spin     DNS        0.0060290614
                  INT        0.0060290614     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690282
                  INT       -0.0004690282     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000008742
 <SCF>:     TOTDOSEF    28.9748768019  TOTDOSEFX   28.9748768019

 <CHRDNS>:  TOTNOS       9.0000008742  DQ           0.0000008742
 <CHRDNS>:  TOTDOS      28.9748768019  TOTDOSX     28.9748768019


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000087 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.69988989


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638320 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5754   2.6067   -0.8069  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8168  -0.0135   0.03977 -0.00041    -2.90 v+c   -1.69
 E_band         2.22561985 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9798   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2725  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2725  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2895  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5134   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01787 -0.00055     0.64 v+c   -1.08
 E_band         2.80031112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.72
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8125   0.2375   0.07384 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8294   0.2416   0.07349 -0.00353    11.09 v+c  -12.53
 E_band         3.45144581 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188392 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319078841513     
 <SCF>:   QEL    21.895129163169834     
 <SCF>:   QEL    22.987731043719108     
 <SCF>:   QEL    24.065611258012314     
 <SCF>:   QEL    13.014623803369865     
 <SCF>:   QEL    21.939062151544427     
 <SCF>:   QEL    23.029488673134715     
 <SCF>:   QEL    24.109497467143264     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10950   0.10950   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.2582D-05     B =  1.3921D-06
     rms-error for type  2:  V =  8.5620D-06     B =  3.6076D-06
     rms-error for type  3:  V =  1.4948D-05     B =  6.1102D-06
     rms-error for type  4:  V =  1.8561D-05     B =  3.3037D-06
     rms-error for type  5:  V =  8.8489D-06     B =  1.8904D-06
     rms-error for type  6:  V =  2.0864D-05     B =  3.4122D-06
     rms-error for type  7:  V =  3.0244D-05     B =  9.5971D-07
     rms-error for type  8:  V =  9.0033D-05     B =  5.4525D-06
     iter. 122     average:  V =  9.0033D-05     B =  6.1102D-06

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 122 ERR 0.900E-04 0.611E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619731     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984651     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588719     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203573     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737236
          Cr     4  24   2  p  3/2     -40.103644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488667     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136355
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220261     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064615     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752912
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471734
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722397      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720249       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099718       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097350        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174990        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174058        -1182.132    -0.332
   1   2p1/2 -1/2   1   5      -3.99405312        -6004.258     0.332
   1   2p3/2  1/2  -2   3      -3.96173127         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406244         6005.964    -0.334
   1   2p3/2  3/2  -2   3      -3.96172196         3543.832     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    -355.61973533     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972748      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037732      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13010894       154130.627     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26320999       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313836        -8619.160    -0.332
   2   2p1/2 -1/2   1   5     -31.68606840       -45064.570     0.331
   2   2p3/2  1/2  -2   3     -31.26306674         8611.829     0.333
   2   2p1/2  1/2   1   3     -31.68613867        45071.656    -0.332
   2   2p3/2  3/2  -2   3     -31.26299515        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828580       -21220.549    -1.000
   2   3s1/2  1/2  -1   3      -3.36750527        21220.305     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638558        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612621        -1002.363    -0.319
   2   3p1/2 -1/2   1   5      -1.68396627        -5173.097     0.319
   2   3p3/2  1/2  -2   3      -1.63586962          975.697     0.347
   2   3p1/2  1/2   1   3      -1.68422329         5199.821    -0.347
   2   3p3/2  3/2  -2   3      -1.63561573         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932600     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931417      2023733.384     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530915      -180154.369    -0.998
   3   2s1/2  1/2  -1   3     -42.98399196       180161.592     0.998
                                                      7.222    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923815       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889142       -10108.973    -0.331
   3   2p1/2 -1/2   1   5     -36.10884212       -52997.187     0.330
   3   2p3/2  1/2  -2   3     -35.58854513        10075.201     0.334
   3   2p1/2  1/2   1   3     -36.10918124        53029.721    -0.334
   3   2p3/2  3/2  -2   3     -35.58819930        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336119       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993558        25385.926     1.000
                                                     -2.238     0.000

   3   3p3/2 -3/2  -2  14      -2.01579359        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463440        -1259.329    -0.283
   3   3p1/2 -1/2   1   5      -2.07502185        -6261.769     0.283
   3   3p3/2  1/2  -2   4      -2.01351819         1148.767     0.380
   3   3p1/2  1/2   1   4      -2.07614137         6372.845    -0.380
   3   3p3/2  3/2  -2   3      -2.01244053         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.147
                                      (S)             5.175
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358596     -2312159.040    -0.990
   4   1s1/2  1/2  -1   2    -430.20356044      2312159.527     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045216      -209101.023    -0.998
   4   2s1/2  1/2  -1   3     -48.04759784       209116.860     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476401       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401564       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687230       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326900        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760253        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252407        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202285       -29942.665    -1.000
   4   3s1/2  1/2  -1   3      -4.48531031        29935.864     1.000
                                                     -6.801     0.000

   4   3p3/2 -3/2  -2  14      -2.38496322        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265989        -1543.707    -0.254
   4   3p1/2 -1/2   1   5      -2.45743780        -7445.667     0.254
   4   3p3/2  1/2  -2   4      -2.38049094         1337.913     0.406
   4   3p1/2  1/2   1   4      -2.45961654         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843531         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000791

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299811      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300471       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998278       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998570        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092852        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092936        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328561        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093019         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328476         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093103         3547.256     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    -355.64856759     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855512      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139158      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135303       154128.745     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400850       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399660        -8615.897    -0.333
   6   2p1/2 -1/2   1   5     -31.71697347       -45066.421     0.332
   6   2p3/2  1/2  -2   3     -31.29398471         8614.677     0.333
   6   2p1/2  1/2   1   3     -31.71698524        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29397282        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226060       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213531        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837551        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833109         -993.972    -0.331
   6   3p1/2 -1/2   1   5      -1.70655870        -5199.529     0.331
   6   3p3/2  1/2  -2   3      -1.65828674          989.373     0.336
   6   3p1/2  1/2   1   3      -1.70660287         5204.092    -0.336
   6   3p3/2  3/2  -2   3      -1.65824247         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.284
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610602     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609815      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184661      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231358       180156.770     0.998
                                                     -2.618     0.000

   7   2p3/2 -3/2  -2   9     -35.61588351       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600462       -10086.088    -0.333
   7   2p1/2 -1/2   1   5     -36.13641386       -53018.911     0.332
   7   2p3/2  1/2  -2   3     -35.61612578        10097.903     0.332
   7   2p1/2  1/2   1   3     -36.13629532        53007.548    -0.331
   7   2p3/2  3/2  -2   3     -35.61624700        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401536       -25415.244    -1.000
   7   3s1/2  1/2  -1   3      -3.95521337        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512338        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550675        -1183.344    -0.350
   7   3p1/2 -1/2   1   5      -2.09747309        -6352.348     0.350
   7   3p3/2  1/2  -2   3      -2.03589494         1221.696     0.316
   7   3p1/2  1/2   1   3      -2.09708349         6313.770    -0.316
   7   3p3/2  3/2  -2   3      -2.03628813         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.720
                                      (S)            -1.729
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024336     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027817      2312161.867     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102647      -209130.371    -0.998
   8   2s1/2  1/2  -1   3     -48.06820305       209090.417     0.998
                                                    -39.954     0.000

   8   2p3/2 -3/2  -2   9     -40.11650190       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836496       -11642.842    -0.340
   8   2p1/2 -1/2   1   5     -40.75383919       -61966.353     0.339
   8   2p3/2  1/2  -2   3     -40.12023874        11817.338     0.325
   8   2p1/2  1/2   1   3     -40.75200687        61798.707    -0.324
   8   2p3/2  3/2  -2   3     -40.12212344        35183.482     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424324       -29944.660    -1.000
   8   3s1/2  1/2  -1   3      -4.51106787        29962.060     1.000
                                                     17.400    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677103        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150197        -1246.088    -0.501
   8   3p1/2 -1/2   1   5      -2.47519015        -7753.715     0.501
   8   3p3/2  1/2  -2   4      -2.39684400         1768.800     0.126
   8   3p1/2  1/2   1   4      -2.46982305         7227.068    -0.126
   8   3p3/2  3/2  -2   3      -2.40312044         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.620
                                      (S)           -23.723
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474965
                  INT       -0.0330474965     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022287
                  INT       -0.0002022287     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054806
                  INT        0.0000054806     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190882256
                  INT       -0.0190882256     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223495
                  INT       -0.0010223495     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085362
                  INT       -0.0001085362     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392542
                  INT        0.0056392542     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040624501
                  INT       -0.0040624501     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727194
                  INT        0.0000727194     RAT   1.0000000000
 IT   4  charge   DNS        0.0164832343
                  INT        0.0164832343     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039624900
                  INT       -0.0039624900     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155443
                  INT       -0.0000155443     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701581
                  INT       -0.0332701581     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701159
                  INT       -0.0002701159     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005133
                  INT        0.0000005133     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523804125
                  INT       -0.0523804125     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010425725
                  INT       -0.0010425725     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154200
                  INT        0.0000154200     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110665
                  INT       -0.0486110665     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697171
                  INT       -0.0001697171     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869569
                  INT       -0.0000869569     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345152298
                  INT       -0.0345152298     RAT   1.0000000000
 IT   8  spin     DNS        0.0060290394
                  INT        0.0060290394     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690315
                  INT       -0.0004690315     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994871
 <SCF>:     TOTDOSEF    28.9748728188  TOTDOSEFX   28.9748728188

 <CHRDNS>:  TOTNOS       8.9999994871  DQ          -0.0000005129
 <CHRDNS>:  TOTDOS      28.9748728188  TOTDOSX     28.9748728188


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000051 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69988991


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8069  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8168  -0.0135   0.03977 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467947 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2725  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2725  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8124   3.9391    0.2895  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5134   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01787 -0.00055     0.64 v+c   -1.08
 E_band         2.80031217 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.72
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8125   0.2375   0.07383 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8294   0.2416   0.07349 -0.00353    11.09 v+c  -12.53
 E_band         3.45144017 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188402 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319084407727     
 <SCF>:   QEL    21.895130127520176     
 <SCF>:   QEL    22.987733323392781     
 <SCF>:   QEL    24.065613829411934     
 <SCF>:   QEL    13.014623989790810     
 <SCF>:   QEL    21.939063305446812     
 <SCF>:   QEL    23.029490530923749     
 <SCF>:   QEL    24.109487466780390     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.1897D-07     B =  1.3661D-06
     rms-error for type  2:  V =  6.5171D-06     B =  3.5715D-06
     rms-error for type  3:  V =  7.7203D-07     B =  6.0508D-06
     rms-error for type  4:  V =  1.0894D-06     B =  3.2384D-06
     rms-error for type  5:  V =  6.9228D-06     B =  1.8614D-06
     rms-error for type  6:  V =  6.8498D-06     B =  3.3719D-06
     rms-error for type  7:  V =  6.3818D-06     B =  9.4895D-07
     rms-error for type  8:  V =  2.2336D-05     B =  5.4693D-06
     iter. 123     average:  V =  2.2336D-05     B =  6.0508D-06

     execution time for last iteration        13.382 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 123 ERR 0.223E-04 0.605E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984651     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588719     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203573     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737236
          Cr     4  24   2  p  3/2     -40.103644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488667     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220261     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064615     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752912
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471734
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722396      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720248       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099718       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174990        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174058        -1182.132    -0.332
   1   2p1/2 -1/2   1   5      -3.99405312        -6004.258     0.332
   1   2p3/2  1/2  -2   3      -3.96173127         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406243         6005.964    -0.334
   1   2p3/2  3/2  -2   3      -3.96172196         3543.832     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    -355.61973544     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972759      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037742      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13010905       154130.627     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321009       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313846        -8619.160    -0.332
   2   2p1/2 -1/2   1   5     -31.68606851       -45064.570     0.331
   2   2p3/2  1/2  -2   3     -31.26306684         8611.829     0.333
   2   2p1/2  1/2   1   3     -31.68613877        45071.655    -0.332
   2   2p3/2  3/2  -2   3     -31.26299526        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828582       -21220.549    -1.000
   2   3s1/2  1/2  -1   3      -3.36750532        21220.305     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638559        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612623        -1002.362    -0.319
   2   3p1/2 -1/2   1   5      -1.68396631        -5173.098     0.319
   2   3p3/2  1/2  -2   3      -1.63586965          975.698     0.347
   2   3p1/2  1/2   1   3      -1.68422332         5199.820    -0.347
   2   3p3/2  3/2  -2   3      -1.63561578         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932593     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931409      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530914      -180154.369    -0.998
   3   2s1/2  1/2  -1   3     -42.98399192       180161.592     0.998
                                                      7.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923813       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889139       -10108.973    -0.331
   3   2p1/2 -1/2   1   5     -36.10884209       -52997.187     0.330
   3   2p3/2  1/2  -2   3     -35.58854510        10075.200     0.334
   3   2p1/2  1/2   1   3     -36.10918122        53029.721    -0.334
   3   2p3/2  3/2  -2   3     -35.58819926        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336123       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993554        25385.926     1.000
                                                     -2.238     0.000

   3   3p3/2 -3/2  -2  14      -2.01579363        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463441        -1259.330    -0.283
   3   3p1/2 -1/2   1   5      -2.07502184        -6261.768     0.283
   3   3p3/2  1/2  -2   4      -2.01351818         1148.766     0.380
   3   3p1/2  1/2   1   4      -2.07614139         6372.846    -0.380
   3   3p3/2  3/2  -2   3      -2.01244049         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.147
                                      (S)             5.175
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358580     -2312159.040    -0.990
   4   1s1/2  1/2  -1   2    -430.20356028      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045207      -209101.023    -0.998
   4   2s1/2  1/2  -1   3     -48.04759775       209116.860     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476391       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401554       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687221       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326890        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760243        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252398        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202283       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48531028        29935.864     1.000
                                                     -6.801     0.000

   4   3p3/2 -3/2  -2  14      -2.38496320        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265987        -1543.707    -0.254
   4   3p1/2 -1/2   1   5      -2.45743778        -7445.667     0.254
   4   3p3/2  1/2  -2   4      -2.38049092         1337.913     0.406
   4   3p1/2  1/2   1   4      -2.45961652         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843529         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000791

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299809      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300470       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998276       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998568        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092850        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092934        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328560        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093018         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328474         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093101         3547.256     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    -355.64856762     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855515      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139162      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135307       154128.745     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400853       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399664        -8615.897    -0.333
   6   2p1/2 -1/2   1   5     -31.71697350       -45066.420     0.332
   6   2p3/2  1/2  -2   3     -31.29398475         8614.677     0.333
   6   2p1/2  1/2   1   3     -31.71698528        45067.616    -0.332
   6   2p3/2  3/2  -2   2     -31.29397285        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226062       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213531        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837553        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833110         -993.973    -0.331
   6   3p1/2 -1/2   1   5      -1.70655871        -5199.529     0.331
   6   3p3/2  1/2  -2   3      -1.65828674          989.373     0.336
   6   3p1/2  1/2   1   3      -1.70660288         5204.092    -0.336
   6   3p3/2  3/2  -2   3      -1.65824247         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.284
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610595     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609808      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184657      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231355       180156.770     0.998
                                                     -2.618     0.000

   7   2p3/2 -3/2  -2   9     -35.61588346       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600457       -10086.088    -0.333
   7   2p1/2 -1/2   1   5     -36.13641382       -53018.911     0.332
   7   2p3/2  1/2  -2   3     -35.61612574        10097.903     0.332
   7   2p1/2  1/2   1   3     -36.13629527        53007.547    -0.331
   7   2p3/2  3/2  -2   3     -35.61624696        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401533       -25415.244    -1.000
   7   3s1/2  1/2  -1   3      -3.95521336        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512335        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550673        -1183.343    -0.350
   7   3p1/2 -1/2   1   5      -2.09747307        -6352.348     0.350
   7   3p3/2  1/2  -2   3      -2.03589492         1221.696     0.316
   7   3p1/2  1/2   1   3      -2.09708347         6313.770    -0.316
   7   3p3/2  3/2  -2   3      -2.03628812         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.720
                                      (S)            -1.729
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024329     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027809      2312161.867     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102640      -209130.372    -0.998
   8   2s1/2  1/2  -1   3     -48.06820304       209090.417     0.998
                                                    -39.955     0.000

   8   2p3/2 -3/2  -2   9     -40.11650183       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836490       -11642.841    -0.340
   8   2p1/2 -1/2   1   5     -40.75383915       -61966.354     0.339
   8   2p3/2  1/2  -2   3     -40.12023871        11817.339     0.325
   8   2p1/2  1/2   1   3     -40.75200682        61798.706    -0.324
   8   2p3/2  3/2  -2   3     -40.12212343        35183.482     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424315       -29944.660    -1.000
   8   3s1/2  1/2  -1   3      -4.51106795        29962.060     1.000
                                                     17.401    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677095        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150192        -1246.086    -0.501
   8   3p1/2 -1/2   1   5      -2.47519019        -7753.716     0.501
   8   3p3/2  1/2  -2   4      -2.39684401         1768.804     0.126
   8   3p1/2  1/2   1   4      -2.46982304         7227.063    -0.126
   8   3p3/2  3/2  -2   3      -2.40312052         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.620
                                      (S)           -23.724
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330475001
                  INT       -0.0330475001     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022304
                  INT       -0.0002022304     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054806
                  INT        0.0000054806     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190882064
                  INT       -0.0190882064     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223541
                  INT       -0.0010223541     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085378
                  INT       -0.0001085378     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392553
                  INT        0.0056392553     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040624974
                  INT       -0.0040624974     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727204
                  INT        0.0000727204     RAT   1.0000000000
 IT   4  charge   DNS        0.0164832179
                  INT        0.0164832179     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039625264
                  INT       -0.0039625264     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155440
                  INT       -0.0000155440     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701601
                  INT       -0.0332701601     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701187
                  INT       -0.0002701187     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005133
                  INT        0.0000005133     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523804181
                  INT       -0.0523804181     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010425849
                  INT       -0.0010425849     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154202
                  INT        0.0000154202     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110786
                  INT       -0.0486110786     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697191
                  INT       -0.0001697191     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869578
                  INT       -0.0000869578     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345152251
                  INT       -0.0345152251     RAT   1.0000000000
 IT   8  spin     DNS        0.0060290959
                  INT        0.0060290959     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690358
                  INT       -0.0004690358     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999486
 <SCF>:     TOTDOSEF    28.9748676326  TOTDOSEFX   28.9748676326

 <CHRDNS>:  TOTNOS       8.9999999486  DQ          -0.0000000514
 <CHRDNS>:  TOTDOS      28.9748676326  TOTDOSX     28.9748676326


 *******************************************************************************

 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    0.69988991


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8069  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8168  -0.0135   0.03977 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2725  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2725  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8124   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5134   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01787 -0.00055     0.64 v+c   -1.08
 E_band         2.80031204 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.72
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8125   0.2375   0.07383 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8294   0.2416   0.07349 -0.00353    11.09 v+c  -12.53
 E_band         3.45144037 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188403 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319081787906     
 <SCF>:   QEL    21.895130281165791     
 <SCF>:   QEL    22.987733457003433     
 <SCF>:   QEL    24.065613530286758     
 <SCF>:   QEL    13.014623938677476     
 <SCF>:   QEL    21.939063373623789     
 <SCF>:   QEL    23.029490278567355     
 <SCF>:   QEL    24.109487863115433     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.5305D-07     B =  1.3177D-06
     rms-error for type  2:  V =  8.4634D-06     B =  3.4502D-06
     rms-error for type  3:  V =  1.5220D-06     B =  5.9808D-06
     rms-error for type  4:  V =  3.5859D-06     B =  3.1619D-06
     rms-error for type  5:  V =  5.6518D-06     B =  1.8155D-06
     rms-error for type  6:  V =  7.0494D-06     B =  3.3047D-06
     rms-error for type  7:  V =  2.7221D-06     B =  9.3385D-07
     rms-error for type  8:  V =  1.7535D-05     B =  5.5053D-06
     iter. 124     average:  V =  1.7535D-05     B =  5.9808D-06

     execution time for last iteration        13.362 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 124 ERR 0.175E-04 0.598E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588719     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203573     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488667     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220261     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752912
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471734
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722395      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720247       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099718       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174989        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174057        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405311        -6004.258     0.332
   1   2p3/2  1/2  -2   3      -3.96173126         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406243         6005.964    -0.334
   1   2p3/2  3/2  -2   3      -3.96172195         3543.832     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    -355.61973562     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972777      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037756      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13010922       154130.627     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321025       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313862        -8619.159    -0.332
   2   2p1/2 -1/2   1   5     -31.68606867       -45064.570     0.331
   2   2p3/2  1/2  -2   3     -31.26306701         8611.829     0.333
   2   2p1/2  1/2   1   3     -31.68613893        45071.655    -0.332
   2   2p3/2  3/2  -2   3     -31.26299543        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828582       -21220.550    -1.000
   2   3s1/2  1/2  -1   3      -3.36750540        21220.306     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638558        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612625        -1002.361    -0.319
   2   3p1/2 -1/2   1   5      -1.68396635        -5173.099     0.319
   2   3p3/2  1/2  -2   3      -1.63586969          975.699     0.347
   2   3p1/2  1/2   1   3      -1.68422334         5199.819    -0.347
   2   3p3/2  3/2  -2   3      -1.63561584         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932575     -2023733.193    -0.991
   3   1s1/2  1/2  -1   2    -392.02931391      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530909      -180154.369    -0.998
   3   2s1/2  1/2  -1   3     -42.98399180       180161.592     0.998
                                                      7.223    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923806       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889130       -10108.974    -0.331
   3   2p1/2 -1/2   1   5     -36.10884198       -52997.186     0.330
   3   2p3/2  1/2  -2   3     -35.58854499        10075.200     0.334
   3   2p1/2  1/2   1   3     -36.10918113        53029.722    -0.334
   3   2p3/2  3/2  -2   3     -35.58819913        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336129       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993543        25385.925     1.000
                                                     -2.238     0.000

   3   3p3/2 -3/2  -2  14      -2.01579369        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463441        -1259.333    -0.283
   3   3p1/2 -1/2   1   5      -2.07502180        -6261.764     0.283
   3   3p3/2  1/2  -2   4      -2.01351813         1148.763     0.380
   3   3p1/2  1/2   1   4      -2.07614140         6372.848    -0.380
   3   3p3/2  3/2  -2   3      -2.01244039         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.147
                                      (S)             5.176
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358554     -2312159.040    -0.990
   4   1s1/2  1/2  -1   2    -430.20356001      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045195      -209101.022    -0.998
   4   2s1/2  1/2  -1   3     -48.04759764       209116.859     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476377       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401541       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687207       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326877        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760229        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252384        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202282       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48531028        29935.864     1.000
                                                     -6.801     0.000

   4   3p3/2 -3/2  -2  14      -2.38496320        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265987        -1543.707    -0.254
   4   3p1/2 -1/2   1   5      -2.45743777        -7445.667     0.254
   4   3p3/2  1/2  -2   4      -2.38049092         1337.913     0.406
   4   3p1/2  1/2   1   4      -2.45961652         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843528         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000791

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299807      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300467       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998273       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998565        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092847        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092931        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328557        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093015         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328471         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093098         3547.256     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    -355.64856767     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855520      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139168      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135311       154128.745     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400859       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399669        -8615.897    -0.333
   6   2p1/2 -1/2   1   5     -31.71697355       -45066.420     0.332
   6   2p3/2  1/2  -2   3     -31.29398479         8614.677     0.333
   6   2p1/2  1/2   1   3     -31.71698533        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29397290        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226066       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213530        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837556        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833111         -993.973    -0.331
   6   3p1/2 -1/2   1   5      -1.70655871        -5199.528     0.331
   6   3p3/2  1/2  -2   3      -1.65828674          989.372     0.336
   6   3p1/2  1/2   1   3      -1.70660289         5204.093    -0.336
   6   3p3/2  3/2  -2   3      -1.65824245         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610586     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609799      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184652      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231352       180156.770     0.998
                                                     -2.618     0.000

   7   2p3/2 -3/2  -2   9     -35.61588342       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600453       -10086.088    -0.333
   7   2p1/2 -1/2   1   5     -36.13641378       -53018.912     0.332
   7   2p3/2  1/2  -2   3     -35.61612570        10097.903     0.332
   7   2p1/2  1/2   1   3     -36.13629523        53007.547    -0.331
   7   2p3/2  3/2  -2   3     -35.61624693        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401531       -25415.244    -1.000
   7   3s1/2  1/2  -1   3      -3.95521338        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512333        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550672        -1183.343    -0.350
   7   3p1/2 -1/2   1   5      -2.09747308        -6352.348     0.350
   7   3p3/2  1/2  -2   3      -2.03589493         1221.697     0.316
   7   3p1/2  1/2   1   3      -2.09708346         6313.769    -0.316
   7   3p3/2  3/2  -2   3      -2.03628814         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.720
                                      (S)            -1.729
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024312     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027793      2312161.867     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102621      -209130.372    -0.998
   8   2s1/2  1/2  -1   3     -48.06820301       209090.416     0.998
                                                    -39.956     0.000

   8   2p3/2 -3/2  -2   9     -40.11650165       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836477       -11642.839    -0.340
   8   2p1/2 -1/2   1   5     -40.75383906       -61966.355     0.339
   8   2p3/2  1/2  -2   3     -40.12023861        11817.341     0.325
   8   2p1/2  1/2   1   3     -40.75200668        61798.704    -0.324
   8   2p3/2  3/2  -2   3     -40.12212337        35183.482     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424294       -29944.659    -1.000
   8   3s1/2  1/2  -1   3      -4.51106809        29962.060     1.000
                                                     17.401    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677074        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150181        -1246.084    -0.501
   8   3p1/2 -1/2   1   5      -2.47519024        -7753.718     0.501
   8   3p3/2  1/2  -2   4      -2.39684400         1768.813     0.126
   8   3p1/2  1/2   1   4      -2.46982299         7227.054    -0.126
   8   3p3/2  3/2  -2   3      -2.40312066         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.621
                                      (S)           -23.724
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474992
                  INT       -0.0330474992     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022342
                  INT       -0.0002022342     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054807
                  INT        0.0000054807     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190882258
                  INT       -0.0190882258     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223538
                  INT       -0.0010223538     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085417
                  INT       -0.0001085417     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392466
                  INT        0.0056392466     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040625956
                  INT       -0.0040625956     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727224
                  INT        0.0000727224     RAT   1.0000000000
 IT   4  charge   DNS        0.0164832129
                  INT        0.0164832129     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039626029
                  INT       -0.0039626029     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155435
                  INT       -0.0000155435     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701603
                  INT       -0.0332701603     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701244
                  INT       -0.0002701244     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005132
                  INT        0.0000005132     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523804220
                  INT       -0.0523804220     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010426116
                  INT       -0.0010426116     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154207
                  INT        0.0000154207     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110750
                  INT       -0.0486110750     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697245
                  INT       -0.0001697245     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869597
                  INT       -0.0000869597     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345152046
                  INT       -0.0345152046     RAT   1.0000000000
 IT   8  spin     DNS        0.0060292127
                  INT        0.0060292127     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690447
                  INT       -0.0004690447     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999417
 <SCF>:     TOTDOSEF    28.9748679690  TOTDOSEFX   28.9748679690

 <CHRDNS>:  TOTNOS       8.9999999417  DQ          -0.0000000583
 <CHRDNS>:  TOTDOS      28.9748679690  TOTDOSX     28.9748679690


 *******************************************************************************

 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    0.69988991


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8069  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8168  -0.0135   0.03978 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2725  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2725  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8124   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5134   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01787 -0.00055     0.64 v+c   -1.08
 E_band         2.80031212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.72
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8126   0.2375   0.07384 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8294   0.2416   0.07349 -0.00353    11.09 v+c  -12.53
 E_band         3.45144036 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188403 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319057619866     
 <SCF>:   QEL    21.895130094762852     
 <SCF>:   QEL    22.987733144170999     
 <SCF>:   QEL    24.065613889120733     
 <SCF>:   QEL    13.014623835902285     
 <SCF>:   QEL    21.939063239862808     
 <SCF>:   QEL    23.029490402635826     
 <SCF>:   QEL    24.109487941824707     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.8163D-07     B =  1.2164D-06
     rms-error for type  2:  V =  5.6163D-06     B =  3.2011D-06
     rms-error for type  3:  V =  2.3445D-06     B =  5.8305D-06
     rms-error for type  4:  V =  1.2431D-06     B =  2.9997D-06
     rms-error for type  5:  V =  4.1582D-06     B =  1.7188D-06
     rms-error for type  6:  V =  5.1473D-06     B =  3.1626D-06
     rms-error for type  7:  V =  4.3267D-06     B =  9.0245D-07
     rms-error for type  8:  V =  1.5808D-05     B =  5.5847D-06
     iter. 125     average:  V =  1.5808D-05     B =  5.8305D-06

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 125 ERR 0.158E-04 0.583E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029320     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203572     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049025     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056102     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752912
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722394      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720246       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099717       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097348        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174988        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174056        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405310        -6004.258     0.332
   1   2p3/2  1/2  -2   3      -3.96173125         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406242         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172194         3543.832     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    -355.61973595     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972809      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037783      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13010952       154130.627     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321052       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313890        -8619.159    -0.332
   2   2p1/2 -1/2   1   5     -31.68606897       -45064.571     0.331
   2   2p3/2  1/2  -2   3     -31.26306731         8611.830     0.333
   2   2p1/2  1/2   1   3     -31.68613922        45071.655    -0.332
   2   2p3/2  3/2  -2   3     -31.26299574        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828583       -21220.550    -1.000
   2   3s1/2  1/2  -1   3      -3.36750554        21220.306     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638558        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612628        -1002.358    -0.319
   2   3p1/2 -1/2   1   5      -1.68396643        -5173.102     0.319
   2   3p3/2  1/2  -2   3      -1.63586978          975.701     0.347
   2   3p1/2  1/2   1   3      -1.68422337         5199.817    -0.347
   2   3p3/2  3/2  -2   3      -1.63561596         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932548     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931364      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530904      -180154.368    -0.998
   3   2s1/2  1/2  -1   3     -42.98399164       180161.592     0.998
                                                      7.224    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923798       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889119       -10108.975    -0.331
   3   2p1/2 -1/2   1   5     -36.10884184       -52997.184     0.330
   3   2p3/2  1/2  -2   3     -35.58854485        10075.198     0.334
   3   2p1/2  1/2   1   3     -36.10918102        53029.723    -0.334
   3   2p3/2  3/2  -2   3     -35.58819896        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336144       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993527        25385.925     1.000
                                                     -2.238     0.000

   3   3p3/2 -3/2  -2  14      -2.01579384        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463445        -1259.339    -0.283
   3   3p1/2 -1/2   1   5      -2.07502175        -6261.759     0.283
   3   3p3/2  1/2  -2   4      -2.01351806         1148.759     0.380
   3   3p1/2  1/2   1   4      -2.07614145         6372.852    -0.380
   3   3p3/2  3/2  -2   3      -2.01244023         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.148
                                      (S)             5.176
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358503     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355951      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045170      -209101.022    -0.998
   4   2s1/2  1/2  -1   3     -48.04759739       209116.859     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476349       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401512       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687179       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326849        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760201        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252356        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202278       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48531023        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496316        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265983        -1543.707    -0.254
   4   3p1/2 -1/2   1   5      -2.45743773        -7445.666     0.254
   4   3p3/2  1/2  -2   4      -2.38049088         1337.913     0.406
   4   3p1/2  1/2   1   4      -2.45961648         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843524         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299804      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300464       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998269       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998560        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092843        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092927        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328552        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093010         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328467         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093093         3547.256     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    -355.64856775     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855528      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139179      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135319       154128.745     0.999
                                                      0.150    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400870       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399679        -8615.897    -0.333
   6   2p1/2 -1/2   1   5     -31.71697364       -45066.420     0.332
   6   2p3/2  1/2  -2   3     -31.29398489         8614.677     0.333
   6   2p1/2  1/2   1   3     -31.71698543        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29397298        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226072       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213528        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837562        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833114         -993.975    -0.331
   6   3p1/2 -1/2   1   5      -1.70655871        -5199.527     0.331
   6   3p3/2  1/2  -2   3      -1.65828675          989.371     0.336
   6   3p1/2  1/2   1   3      -1.70660293         5204.095    -0.336
   6   3p3/2  3/2  -2   3      -1.65824243         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.282
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610567     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609780      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184643      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231346       180156.770     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588331       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600444       -10086.087    -0.333
   7   2p1/2 -1/2   1   5     -36.13641369       -53018.912     0.332
   7   2p3/2  1/2  -2   3     -35.61612561        10097.903     0.332
   7   2p1/2  1/2   1   3     -36.13629514        53007.547    -0.331
   7   2p3/2  3/2  -2   3     -35.61624685        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401526       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521341        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512328        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550669        -1183.341    -0.350
   7   3p1/2 -1/2   1   5      -2.09747308        -6352.350     0.350
   7   3p3/2  1/2  -2   3      -2.03589493         1221.698     0.316
   7   3p1/2  1/2   1   3      -2.09708344         6313.768    -0.316
   7   3p3/2  3/2  -2   3      -2.03628817         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.720
                                      (S)            -1.729
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024284     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027765      2312161.866     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102590      -209130.372    -0.998
   8   2s1/2  1/2  -1   3     -48.06820299       209090.415     0.998
                                                    -39.957     0.000

   8   2p3/2 -3/2  -2   9     -40.11650136       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836455       -11642.836    -0.340
   8   2p1/2 -1/2   1   5     -40.75383891       -61966.359     0.339
   8   2p3/2  1/2  -2   3     -40.12023847        11817.344     0.325
   8   2p1/2  1/2   1   3     -40.75200647        61798.701    -0.324
   8   2p3/2  3/2  -2   3     -40.12212331        35183.482     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424257       -29944.658    -1.000
   8   3s1/2  1/2  -1   3      -4.51106837        29962.060     1.000
                                                     17.402    -0.000

   8   3p3/2 -3/2  -2  14      -2.38677039        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150161        -1246.079    -0.501
   8   3p1/2 -1/2   1   5      -2.47519036        -7753.723     0.501
   8   3p3/2  1/2  -2   4      -2.39684400         1768.829     0.126
   8   3p1/2  1/2   1   4      -2.46982290         7227.038    -0.126
   8   3p3/2  3/2  -2   3      -2.40312094         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.622
                                      (S)           -23.725
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474963
                  INT       -0.0330474963     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022414
                  INT       -0.0002022414     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054809
                  INT        0.0000054809     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190882599
                  INT       -0.0190882599     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223543
                  INT       -0.0010223543     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085487
                  INT       -0.0001085487     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392395
                  INT        0.0056392395     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040627759
                  INT       -0.0040627759     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727261
                  INT        0.0000727261     RAT   1.0000000000
 IT   4  charge   DNS        0.0164832071
                  INT        0.0164832071     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039627459
                  INT       -0.0039627459     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155425
                  INT       -0.0000155425     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701597
                  INT       -0.0332701597     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701348
                  INT       -0.0002701348     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005131
                  INT        0.0000005131     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523804216
                  INT       -0.0523804216     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010426609
                  INT       -0.0010426609     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154217
                  INT        0.0000154217     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110642
                  INT       -0.0486110642     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697351
                  INT       -0.0001697351     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869630
                  INT       -0.0000869630     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345151512
                  INT       -0.0345151512     RAT   1.0000000000
 IT   8  spin     DNS        0.0060294275
                  INT        0.0060294275     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690609
                  INT       -0.0004690609     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998928
 <SCF>:     TOTDOSEF    28.9748695434  TOTDOSEFX   28.9748695434

 <CHRDNS>:  TOTNOS       8.9999998928  DQ          -0.0000001072
 <CHRDNS>:  TOTDOS      28.9748695434  TOTDOSX     28.9748695434


 *******************************************************************************

 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    0.69988991


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8069  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8168  -0.0135   0.03978 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467945 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2725  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2725  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8124   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5134   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01787 -0.00055     0.64 v+c   -1.08
 E_band         2.80031212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.72
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8126   0.2375   0.07384 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8294   0.2416   0.07350 -0.00353    11.09 v+c  -12.53
 E_band         3.45144054 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188405 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319033630279     
 <SCF>:   QEL    21.895129936595573     
 <SCF>:   QEL    22.987733270251834     
 <SCF>:   QEL    24.065613667355969     
 <SCF>:   QEL    13.014623685412950     
 <SCF>:   QEL    21.939063171389236     
 <SCF>:   QEL    23.029490347335443     
 <SCF>:   QEL    24.109488418399252     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4788D-07     B =  1.0367D-06
     rms-error for type  2:  V =  3.3740D-06     B =  2.7534D-06
     rms-error for type  3:  V =  2.5985D-07     B =  5.5593D-06
     rms-error for type  4:  V =  7.7414D-07     B =  2.7197D-06
     rms-error for type  5:  V =  1.2292D-06     B =  1.5473D-06
     rms-error for type  6:  V =  3.1132D-06     B =  2.9081D-06
     rms-error for type  7:  V =  2.9451D-06     B =  8.4708D-07
     rms-error for type  8:  V =  9.3591D-06     B =  5.7357D-06
     iter. 126     average:  V =  9.3591D-06     B =  5.7357D-06

     execution time for last iteration        13.385 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 126 ERR 0.936E-05 0.574E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203572     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722393      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720244       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099716       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097346        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174988        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174055        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405309        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173124         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406241         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172192         3543.832     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    -355.61973641     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972855      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037821      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13010998       154130.627     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321092       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313932        -8619.158    -0.332
   2   2p1/2 -1/2   1   5     -31.68606941       -45064.572     0.331
   2   2p3/2  1/2  -2   3     -31.26306774         8611.831     0.333
   2   2p1/2  1/2   1   3     -31.68613964        45071.654    -0.332
   2   2p3/2  3/2  -2   3     -31.26299619        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828585       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750576        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638557        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612634        -1002.355    -0.319
   2   3p1/2 -1/2   1   5      -1.68396656        -5173.106     0.319
   2   3p3/2  1/2  -2   3      -1.63586990          975.705     0.347
   2   3p1/2  1/2   1   3      -1.68422343         5199.814    -0.347
   2   3p3/2  3/2  -2   3      -1.63561616         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932506     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931321      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530896      -180154.367    -0.998
   3   2s1/2  1/2  -1   3     -42.98399136       180161.592     0.998
                                                      7.225    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923786       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889101       -10108.978    -0.331
   3   2p1/2 -1/2   1   5     -36.10884161       -52997.181     0.330
   3   2p3/2  1/2  -2   3     -35.58854462        10075.195     0.334
   3   2p1/2  1/2   1   3     -36.10918084        53029.725    -0.334
   3   2p3/2  3/2  -2   3     -35.58819868        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336168       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993498        25385.925     1.000
                                                     -2.239     0.000

   3   3p3/2 -3/2  -2  14      -2.01579407        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463450        -1259.349    -0.283
   3   3p1/2 -1/2   1   5      -2.07502165        -6261.749     0.283
   3   3p3/2  1/2  -2   4      -2.01351794         1148.752     0.380
   3   3p1/2  1/2   1   4      -2.07614153         6372.859    -0.380
   3   3p3/2  3/2  -2   3      -2.01243995         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.149
                                      (S)             5.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358430     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355878      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045135      -209101.021    -0.998
   4   2s1/2  1/2  -1   3     -48.04759705       209116.858     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476310       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401474       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687140       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326810        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760162        61916.232    -0.335
   4   2p3/2  3/2  -2   3     -40.10252318        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202274       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531018        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496313        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265980        -1543.708    -0.254
   4   3p1/2 -1/2   1   5      -2.45743769        -7445.666     0.254
   4   3p3/2  1/2  -2   4      -2.38049084         1337.912     0.406
   4   3p1/2  1/2   1   4      -2.45961644         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843520         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299801      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300461       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998264       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998555        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092838        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092922        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328547        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093005         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328462         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093088         3547.256     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    -355.64856786     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855539      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139195      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135332       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400886       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399694        -8615.898    -0.333
   6   2p1/2 -1/2   1   5     -31.71697378       -45066.419     0.332
   6   2p3/2  1/2  -2   3     -31.29398502         8614.676     0.333
   6   2p1/2  1/2   1   3     -31.71698558        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29397311        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226083       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213526        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837572        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833119         -993.977    -0.331
   6   3p1/2 -1/2   1   5      -1.70655872        -5199.525     0.331
   6   3p3/2  1/2  -2   3      -1.65828675          989.369     0.336
   6   3p1/2  1/2   1   3      -1.70660298         5204.097    -0.336
   6   3p3/2  3/2  -2   3      -1.65824239         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610538     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609751      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184628      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231336       180156.769     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588315       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600429       -10086.087    -0.333
   7   2p1/2 -1/2   1   5     -36.13641355       -53018.912     0.332
   7   2p3/2  1/2  -2   3     -35.61612548        10097.904     0.332
   7   2p1/2  1/2   1   3     -36.13629498        53007.546    -0.331
   7   2p3/2  3/2  -2   3     -35.61624672        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401517       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521345        25416.156     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512319        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550665        -1183.340    -0.350
   7   3p1/2 -1/2   1   5      -2.09747308        -6352.352     0.350
   7   3p3/2  1/2  -2   3      -2.03589492         1221.700     0.316
   7   3p1/2  1/2   1   3      -2.09708339         6313.766    -0.316
   7   3p3/2  3/2  -2   3      -2.03628821         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024244     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027726      2312161.866     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102543      -209130.373    -0.998
   8   2s1/2  1/2  -1   3     -48.06820299       209090.413     0.998
                                                    -39.960     0.000

   8   2p3/2 -3/2  -2   9     -40.11650092       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836423       -11642.830    -0.340
   8   2p1/2 -1/2   1   5     -40.75383872       -61966.364     0.339
   8   2p3/2  1/2  -2   3     -40.12023827        11817.350     0.325
   8   2p1/2  1/2   1   3     -40.75200615        61798.695    -0.324
   8   2p3/2  3/2  -2   3     -40.12212324        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424194       -29944.657    -1.000
   8   3s1/2  1/2  -1   3      -4.51106885        29962.060     1.000
                                                     17.403    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676980        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150128        -1246.072    -0.501
   8   3p1/2 -1/2   1   5      -2.47519057        -7753.730     0.501
   8   3p3/2  1/2  -2   4      -2.39684401         1768.857     0.126
   8   3p1/2  1/2   1   4      -2.46982278         7227.010    -0.126
   8   3p3/2  3/2  -2   3      -2.40312142         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.623
                                      (S)           -23.726
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474921
                  INT       -0.0330474921     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022537
                  INT       -0.0002022537     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054811
                  INT        0.0000054811     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190883099
                  INT       -0.0190883099     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223581
                  INT       -0.0010223581     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085603
                  INT       -0.0001085603     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392265
                  INT        0.0056392265     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040630782
                  INT       -0.0040630782     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727322
                  INT        0.0000727322     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831986
                  INT        0.0164831986     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039629864
                  INT       -0.0039629864     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155409
                  INT       -0.0000155409     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701593
                  INT       -0.0332701593     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701524
                  INT       -0.0002701524     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005128
                  INT        0.0000005128     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523804226
                  INT       -0.0523804226     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010427437
                  INT       -0.0010427437     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154232
                  INT        0.0000154232     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110522
                  INT       -0.0486110522     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697536
                  INT       -0.0001697536     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869686
                  INT       -0.0000869686     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345150703
                  INT       -0.0345150703     RAT   1.0000000000
 IT   8  spin     DNS        0.0060297887
                  INT        0.0060297887     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690883
                  INT       -0.0004690883     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998692
 <SCF>:     TOTDOSEF    28.9748712120  TOTDOSEFX   28.9748712120

 <CHRDNS>:  TOTNOS       8.9999998692  DQ          -0.0000001308
 <CHRDNS>:  TOTDOS      28.9748712120  TOTDOSX     28.9748712120


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8070  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8169  -0.0135   0.03978 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0532   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5135   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8126   0.2375   0.07384 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8295   0.2416   0.07350 -0.00353    11.09 v+c  -12.53
 E_band         3.45144075 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188406 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964318993104895     
 <SCF>:   QEL    21.895129743012621     
 <SCF>:   QEL    22.987733184114507     
 <SCF>:   QEL    24.065613777162660     
 <SCF>:   QEL    13.014623504232928     
 <SCF>:   QEL    21.939063068827029     
 <SCF>:   QEL    23.029490107872196     
 <SCF>:   QEL    24.109489044064183     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.8990D-07     B =  7.5202D-07
     rms-error for type  2:  V =  1.7770D-07     B =  2.0326D-06
     rms-error for type  3:  V =  8.0546D-07     B =  5.1148D-06
     rms-error for type  4:  V =  1.4600D-06     B =  2.2882D-06
     rms-error for type  5:  V =  1.9479D-06     B =  1.2745D-06
     rms-error for type  6:  V =  7.7326D-07     B =  2.4962D-06
     rms-error for type  7:  V =  4.2778D-07     B =  7.6042D-07
     rms-error for type  8:  V =  4.7096D-07     B =  6.0017D-06
     iter. 127     average:  V =  1.9479D-06     B =  6.0017D-06

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 127 ERR 0.195E-05 0.600E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203572     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722394      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720245       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099717       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097347        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174988        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174056        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405310        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173124         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406241         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172193         3543.832     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    -355.61973638     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972852      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037820      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13010996       154130.627     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321091       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313931        -8619.158    -0.332
   2   2p1/2 -1/2   1   5     -31.68606939       -45064.572     0.331
   2   2p3/2  1/2  -2   3     -31.26306773         8611.831     0.333
   2   2p1/2  1/2   1   3     -31.68613962        45071.654    -0.332
   2   2p3/2  3/2  -2   3     -31.26299618        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828584       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750577        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638556        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612634        -1002.355    -0.319
   2   3p1/2 -1/2   1   5      -1.68396656        -5173.106     0.319
   2   3p3/2  1/2  -2   3      -1.63586991          975.705     0.347
   2   3p1/2  1/2   1   3      -1.68422343         5199.814    -0.347
   2   3p3/2  3/2  -2   3      -1.63561616         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932506     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931322      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530898      -180154.367    -0.998
   3   2s1/2  1/2  -1   3     -42.98399136       180161.592     0.998
                                                      7.225    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923787       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889102       -10108.978    -0.331
   3   2p1/2 -1/2   1   5     -36.10884161       -52997.181     0.330
   3   2p3/2  1/2  -2   3     -35.58854462        10075.195     0.334
   3   2p1/2  1/2   1   3     -36.10918085        53029.726    -0.334
   3   2p3/2  3/2  -2   3     -35.58819868        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336171       -25388.163    -1.000
   3   3s1/2  1/2  -1   3      -3.92993496        25385.925     1.000
                                                     -2.239     0.000

   3   3p3/2 -3/2  -2  14      -2.01579410        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463451        -1259.350    -0.283
   3   3p1/2 -1/2   1   5      -2.07502165        -6261.748     0.283
   3   3p3/2  1/2  -2   4      -2.01351794         1148.751     0.380
   3   3p1/2  1/2   1   4      -2.07614154         6372.860    -0.380
   3   3p3/2  3/2  -2   3      -2.01243993         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.149
                                      (S)             5.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358431     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355879      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045136      -209101.021    -0.998
   4   2s1/2  1/2  -1   3     -48.04759705       209116.858     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476310       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401474       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687140       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326811        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760162        61916.232    -0.335
   4   2p3/2  3/2  -2   3     -40.10252318        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202274       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531018        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496314        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265979        -1543.708    -0.254
   4   3p1/2 -1/2   1   5      -2.45743769        -7445.666     0.254
   4   3p3/2  1/2  -2   4      -2.38049083         1337.912     0.406
   4   3p1/2  1/2   1   4      -2.45961644         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843519         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299803      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300463       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998265       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998556        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092840        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092923        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328549        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093006         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328464         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093090         3547.256     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    -355.64856785     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855537      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139195      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135331       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400885       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399693        -8615.898    -0.333
   6   2p1/2 -1/2   1   5     -31.71697377       -45066.419     0.332
   6   2p3/2  1/2  -2   3     -31.29398501         8614.676     0.333
   6   2p1/2  1/2   1   3     -31.71698557        45067.617    -0.332
   6   2p3/2  3/2  -2   2     -31.29397310        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226083       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213525        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837572        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833119         -993.977    -0.331
   6   3p1/2 -1/2   1   5      -1.70655872        -5199.525     0.331
   6   3p3/2  1/2  -2   3      -1.65828675          989.369     0.336
   6   3p1/2  1/2   1   3      -1.70660298         5204.097    -0.336
   6   3p3/2  3/2  -2   3      -1.65824239         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610539     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609752      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184629      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231337       180156.769     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588316       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600429       -10086.087    -0.333
   7   2p1/2 -1/2   1   5     -36.13641356       -53018.912     0.332
   7   2p3/2  1/2  -2   3     -35.61612549        10097.904     0.332
   7   2p1/2  1/2   1   3     -36.13629499        53007.546    -0.331
   7   2p3/2  3/2  -2   3     -35.61624674        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401517       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521346        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512319        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550665        -1183.339    -0.350
   7   3p1/2 -1/2   1   5      -2.09747309        -6352.352     0.350
   7   3p3/2  1/2  -2   3      -2.03589493         1221.700     0.316
   7   3p1/2  1/2   1   3      -2.09708340         6313.766    -0.316
   7   3p3/2  3/2  -2   3      -2.03628822         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024246     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027728      2312161.866     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102542      -209130.374    -0.998
   8   2s1/2  1/2  -1   3     -48.06820303       209090.413     0.998
                                                    -39.960     0.000

   8   2p3/2 -3/2  -2   9     -40.11650092       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836424       -11642.830    -0.340
   8   2p1/2 -1/2   1   5     -40.75383874       -61966.364     0.339
   8   2p3/2  1/2  -2   3     -40.12023830        11817.351     0.325
   8   2p1/2  1/2   1   3     -40.75200616        61798.694    -0.324
   8   2p3/2  3/2  -2   3     -40.12212327        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424188       -29944.657    -1.000
   8   3s1/2  1/2  -1   3      -4.51106891        29962.060     1.000
                                                     17.403    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676974        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150126        -1246.071    -0.501
   8   3p1/2 -1/2   1   5      -2.47519060        -7753.731     0.501
   8   3p3/2  1/2  -2   4      -2.39684402         1768.860     0.126
   8   3p1/2  1/2   1   4      -2.46982277         7227.007    -0.126
   8   3p3/2  3/2  -2   3      -2.40312147         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.623
                                      (S)           -23.727
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474931
                  INT       -0.0330474931     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022552
                  INT       -0.0002022552     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054812
                  INT        0.0000054812     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190883053
                  INT       -0.0190883053     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223622
                  INT       -0.0010223622     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085614
                  INT       -0.0001085614     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392262
                  INT        0.0056392262     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040631093
                  INT       -0.0040631093     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727328
                  INT        0.0000727328     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831930
                  INT        0.0164831930     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039630129
                  INT       -0.0039630129     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155407
                  INT       -0.0000155407     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701600
                  INT       -0.0332701600     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701544
                  INT       -0.0002701544     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005128
                  INT        0.0000005128     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523804244
                  INT       -0.0523804244     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010427524
                  INT       -0.0010427524     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154234
                  INT        0.0000154234     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110526
                  INT       -0.0486110526     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697560
                  INT       -0.0001697560     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869692
                  INT       -0.0000869692     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345150672
                  INT       -0.0345150672     RAT   1.0000000000
 IT   8  spin     DNS        0.0060298277
                  INT        0.0060298277     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690914
                  INT       -0.0004690914     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000219
 <SCF>:     TOTDOSEF    28.9748700512  TOTDOSEFX   28.9748700512

 <CHRDNS>:  TOTNOS       9.0000000219  DQ           0.0000000219
 <CHRDNS>:  TOTDOS      28.9748700512  TOTDOSX     28.9748700512


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8070  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8169  -0.0135   0.03978 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5135   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5326   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031208 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8126   0.2375   0.07384 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8295   0.2416   0.07350 -0.00353    11.09 v+c  -12.53
 E_band         3.45144074 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188406 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319002911786     
 <SCF>:   QEL    21.895129777838637     
 <SCF>:   QEL    22.987733224779529     
 <SCF>:   QEL    24.065613620843653     
 <SCF>:   QEL    13.014623543975882     
 <SCF>:   QEL    21.939063060035032     
 <SCF>:   QEL    23.029490222893369     
 <SCF>:   QEL    24.109489023049161     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.8378D-07     B =  7.3835D-07
     rms-error for type  2:  V =  6.7492D-07     B =  1.9894D-06
     rms-error for type  3:  V =  9.6341D-08     B =  5.0795D-06
     rms-error for type  4:  V =  2.1286D-07     B =  2.2764D-06
     rms-error for type  5:  V =  1.6474D-06     B =  1.2612D-06
     rms-error for type  6:  V =  4.0319D-07     B =  2.4701D-06
     rms-error for type  7:  V =  7.3786D-07     B =  7.5489D-07
     rms-error for type  8:  V =  8.6102D-07     B =  6.0119D-06
     iter. 128     average:  V =  1.6474D-06     B =  6.0119D-06

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 128 ERR 0.165E-05 0.601E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203572     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722394      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720245       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099717       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097347        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174988        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174056        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405310        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173124         1180.424     0.334
   1   2p1/2  1/2   1   3      -3.99406242         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172193         3543.832     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    -355.61973640     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972854      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037821      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13010999       154130.627     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321092       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313932        -8619.158    -0.332
   2   2p1/2 -1/2   1   5     -31.68606941       -45064.572     0.331
   2   2p3/2  1/2  -2   3     -31.26306775         8611.831     0.333
   2   2p1/2  1/2   1   3     -31.68613964        45071.654    -0.332
   2   2p3/2  3/2  -2   3     -31.26299620        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828583       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750579        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638555        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612634        -1002.354    -0.319
   2   3p1/2 -1/2   1   5      -1.68396657        -5173.107     0.319
   2   3p3/2  1/2  -2   3      -1.63586992          975.705     0.347
   2   3p1/2  1/2   1   3      -1.68422343         5199.814    -0.347
   2   3p3/2  3/2  -2   3      -1.63561618         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932503     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931319      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530898      -180154.367    -0.998
   3   2s1/2  1/2  -1   3     -42.98399133       180161.592     0.998
                                                      7.225    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923787       -30275.501    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889101       -10108.979    -0.331
   3   2p1/2 -1/2   1   5     -36.10884159       -52997.181     0.330
   3   2p3/2  1/2  -2   3     -35.58854461        10075.195     0.334
   3   2p1/2  1/2   1   3     -36.10918084        53029.726    -0.334
   3   2p3/2  3/2  -2   3     -35.58819865        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336175       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993492        25385.925     1.000
                                                     -2.239     0.000

   3   3p3/2 -3/2  -2  14      -2.01579414        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463452        -1259.352    -0.283
   3   3p1/2 -1/2   1   5      -2.07502163        -6261.746     0.283
   3   3p3/2  1/2  -2   4      -2.01351792         1148.750     0.380
   3   3p1/2  1/2   1   4      -2.07614155         6372.861    -0.380
   3   3p3/2  3/2  -2   3      -2.01243989         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.149
                                      (S)             5.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358426     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355874      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045135      -209101.021    -0.998
   4   2s1/2  1/2  -1   3     -48.04759703       209116.858     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476309       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401472       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687138       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326809        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760160        61916.232    -0.335
   4   2p3/2  3/2  -2   3     -40.10252316        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202275       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531017        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496314        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265980        -1543.708    -0.254
   4   3p1/2 -1/2   1   5      -2.45743769        -7445.665     0.254
   4   3p3/2  1/2  -2   4      -2.38049083         1337.912     0.406
   4   3p1/2  1/2   1   4      -2.45961645         7652.990    -0.405
   4   3p3/2  3/2  -2   3      -2.37843518         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.480
                                      (S)             9.523
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299804      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300464       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998266       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998557        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092841        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092924        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328549        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093007         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328464         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093090         3547.256     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    -355.64856785     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855538      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139196      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135331       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400886       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399694        -8615.898    -0.333
   6   2p1/2 -1/2   1   5     -31.71697377       -45066.419     0.332
   6   2p3/2  1/2  -2   3     -31.29398502         8614.676     0.333
   6   2p1/2  1/2   1   3     -31.71698558        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29397310        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226084       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213524        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837573        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833120         -993.978    -0.331
   6   3p1/2 -1/2   1   5      -1.70655872        -5199.524     0.331
   6   3p3/2  1/2  -2   3      -1.65828675          989.368     0.336
   6   3p1/2  1/2   1   3      -1.70660298         5204.098    -0.336
   6   3p3/2  3/2  -2   3      -1.65824238         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610537     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609750      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184627      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231337       180156.769     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588314       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600428       -10086.086    -0.333
   7   2p1/2 -1/2   1   5     -36.13641355       -53018.912     0.332
   7   2p3/2  1/2  -2   3     -35.61612548        10097.904     0.332
   7   2p1/2  1/2   1   3     -36.13629498        53007.546    -0.331
   7   2p3/2  3/2  -2   3     -35.61624673        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401515       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521347        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512318        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550664        -1183.339    -0.350
   7   3p1/2 -1/2   1   5      -2.09747309        -6352.352     0.350
   7   3p3/2  1/2  -2   3      -2.03589493         1221.701     0.316
   7   3p1/2  1/2   1   3      -2.09708339         6313.765    -0.316
   7   3p3/2  3/2  -2   3      -2.03628822         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024244     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027726      2312161.866     0.990
                                                     -1.169     0.000

   8   2s1/2 -1/2  -1   7     -48.06102537      -209130.374    -0.998
   8   2s1/2  1/2  -1   3     -48.06820306       209090.413     0.998
                                                    -39.961     0.000

   8   2p3/2 -3/2  -2   9     -40.11650087       -35190.230    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836422       -11642.829    -0.340
   8   2p1/2 -1/2   1   5     -40.75383874       -61966.365     0.339
   8   2p3/2  1/2  -2   3     -40.12023830        11817.352     0.325
   8   2p1/2  1/2   1   3     -40.75200614        61798.693    -0.324
   8   2p3/2  3/2  -2   3     -40.12212330        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424178       -29944.657    -1.000
   8   3s1/2  1/2  -1   3      -4.51106901        29962.060     1.000
                                                     17.403    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676964        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150120        -1246.069    -0.501
   8   3p1/2 -1/2   1   5      -2.47519064        -7753.733     0.501
   8   3p3/2  1/2  -2   4      -2.39684402         1768.865     0.126
   8   3p1/2  1/2   1   4      -2.46982275         7227.002    -0.126
   8   3p3/2  3/2  -2   3      -2.40312156         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.623
                                      (S)           -23.727
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474922
                  INT       -0.0330474922     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022576
                  INT       -0.0002022576     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054812
                  INT        0.0000054812     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190883136
                  INT       -0.0190883136     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223649
                  INT       -0.0010223649     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085633
                  INT       -0.0001085633     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392254
                  INT        0.0056392254     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040631634
                  INT       -0.0040631634     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727339
                  INT        0.0000727339     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831936
                  INT        0.0164831936     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039630575
                  INT       -0.0039630575     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155404
                  INT       -0.0000155404     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701599
                  INT       -0.0332701599     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701577
                  INT       -0.0002701577     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005128
                  INT        0.0000005128     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523804236
                  INT       -0.0523804236     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010427675
                  INT       -0.0010427675     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154236
                  INT        0.0000154236     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110503
                  INT       -0.0486110503     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697601
                  INT       -0.0001697601     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869702
                  INT       -0.0000869702     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345150546
                  INT       -0.0345150546     RAT   1.0000000000
 IT   8  spin     DNS        0.0060298936
                  INT        0.0060298936     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004690964
                  INT       -0.0004690964     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000082
 <SCF>:     TOTDOSEF    28.9748705334  TOTDOSEFX   28.9748705334

 <CHRDNS>:  TOTNOS       9.0000000082  DQ           0.0000000082
 <CHRDNS>:  TOTDOS      28.9748705334  TOTDOSX     28.9748705334


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8070  -0.0128   0.03990 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8169  -0.0135   0.03978 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222333 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.28
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5135   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5327   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8127   0.2375   0.07385 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8295   0.2416   0.07350 -0.00353    11.09 v+c  -12.53
 E_band         3.45144072 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188405 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319003139462     
 <SCF>:   QEL    21.895129751329126     
 <SCF>:   QEL    22.987733227410132     
 <SCF>:   QEL    24.065613676457357     
 <SCF>:   QEL    13.014623560779889     
 <SCF>:   QEL    21.939063063576082     
 <SCF>:   QEL    23.029490173270890     
 <SCF>:   QEL    24.109489015695090     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.1792D-07     B =  7.0241D-07
     rms-error for type  2:  V =  1.9461D-07     B =  1.8898D-06
     rms-error for type  3:  V =  1.5785D-07     B =  5.0099D-06
     rms-error for type  4:  V =  3.6883D-07     B =  2.2300D-06
     rms-error for type  5:  V =  1.2723D-06     B =  1.2262D-06
     rms-error for type  6:  V =  5.3792D-07     B =  2.4113D-06
     rms-error for type  7:  V =  2.5815D-07     B =  7.4264D-07
     rms-error for type  8:  V =  7.0377D-07     B =  6.0449D-06
     iter. 129     average:  V =  1.2723D-06     B =  6.0449D-06

     execution time for last iteration        13.366 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 129 ERR 0.127E-05 0.604E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722395      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720246       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099718       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097347        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174989        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174057        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405310        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173125         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406242         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172193         3543.832     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    -355.61973642     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972856      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037824      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011004       154130.627     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321095       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313936        -8619.158    -0.332
   2   2p1/2 -1/2   1   5     -31.68606946       -45064.572     0.331
   2   2p3/2  1/2  -2   3     -31.26306779         8611.831     0.333
   2   2p1/2  1/2   1   3     -31.68613968        45071.653    -0.332
   2   2p3/2  3/2  -2   3     -31.26299625        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828582       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750584        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638554        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612635        -1002.353    -0.319
   2   3p1/2 -1/2   1   5      -1.68396660        -5173.108     0.319
   2   3p3/2  1/2  -2   3      -1.63586994          975.707     0.347
   2   3p1/2  1/2   1   3      -1.68422344         5199.813    -0.347
   2   3p3/2  3/2  -2   3      -1.63561623         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932495     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931311      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530900      -180154.367    -0.998
   3   2s1/2  1/2  -1   3     -42.98399126       180161.592     0.998
                                                      7.226    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923787       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889099       -10108.980    -0.331
   3   2p1/2 -1/2   1   5     -36.10884155       -52997.180     0.330
   3   2p3/2  1/2  -2   3     -35.58854456        10075.194     0.334
   3   2p1/2  1/2   1   3     -36.10918081        53029.727    -0.334
   3   2p3/2  3/2  -2   3     -35.58819858        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336186       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993480        25385.925     1.000
                                                     -2.239     0.000

   3   3p3/2 -3/2  -2  14      -2.01579425        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463455        -1259.356    -0.283
   3   3p1/2 -1/2   1   5      -2.07502160        -6261.742     0.283
   3   3p3/2  1/2  -2   4      -2.01351788         1148.747     0.380
   3   3p1/2  1/2   1   4      -2.07614159         6372.864    -0.380
   3   3p3/2  3/2  -2   3      -2.01243977         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.149
                                      (S)             5.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358416     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355863      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045131      -209101.021    -0.998
   4   2s1/2  1/2  -1   3     -48.04759699       209116.858     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476304       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401468       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687133       -61849.418     0.328
   4   2p3/2  1/2  -2   3     -40.10326804        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760156        61916.232    -0.335
   4   2p3/2  3/2  -2   3     -40.10252311        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202277       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531015        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496316        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265980        -1543.709    -0.254
   4   3p1/2 -1/2   1   5      -2.45743768        -7445.665     0.254
   4   3p3/2  1/2  -2   4      -2.38049082         1337.912     0.406
   4   3p1/2  1/2   1   4      -2.45961645         7652.991    -0.405
   4   3p3/2  3/2  -2   3      -2.37843516         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.481
                                      (S)             9.524
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299807      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300467       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998268       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998559        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092843        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092926        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328551        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093009         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328466         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093092         3547.256     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    -355.64856784     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855537      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139198      -154128.595    -0.999
   6   2s1/2  1/2  -1   2     -38.16135331       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400888       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399695        -8615.898    -0.333
   6   2p1/2 -1/2   1   5     -31.71697378       -45066.419     0.332
   6   2p3/2  1/2  -2   3     -31.29398503         8614.676     0.333
   6   2p1/2  1/2   1   3     -31.71698559        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29397310        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226087       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213522        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837576        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833121         -993.978    -0.331
   6   3p1/2 -1/2   1   5      -1.70655871        -5199.523     0.331
   6   3p3/2  1/2  -2   3      -1.65828675          989.367     0.336
   6   3p1/2  1/2   1   3      -1.70660300         5204.098    -0.336
   6   3p3/2  3/2  -2   3      -1.65824236         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610532     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609745      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184624      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231336       180156.769     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588311       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600426       -10086.086    -0.333
   7   2p1/2 -1/2   1   5     -36.13641353       -53018.913     0.332
   7   2p3/2  1/2  -2   3     -35.61612546        10097.904     0.332
   7   2p1/2  1/2   1   3     -36.13629496        53007.545    -0.331
   7   2p3/2  3/2  -2   3     -35.61624672        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401513       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521350        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512315        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550663        -1183.338    -0.350
   7   3p1/2 -1/2   1   5      -2.09747310        -6352.353     0.350
   7   3p3/2  1/2  -2   3      -2.03589494         1221.702     0.316
   7   3p1/2  1/2   1   3      -2.09708338         6313.764    -0.316
   7   3p3/2  3/2  -2   3      -2.03628825         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024240     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027722      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102524      -209130.374    -0.998
   8   2s1/2  1/2  -1   3     -48.06820316       209090.412     0.998
                                                    -39.962     0.000

   8   2p3/2 -3/2  -2   9     -40.11650077       -35190.231    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836417       -11642.826    -0.340
   8   2p1/2 -1/2   1   5     -40.75383875       -61966.368     0.339
   8   2p3/2  1/2  -2   3     -40.12023831        11817.355     0.325
   8   2p1/2  1/2   1   3     -40.75200610        61798.691    -0.324
   8   2p3/2  3/2  -2   3     -40.12212337        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424150       -29944.657    -1.000
   8   3s1/2  1/2  -1   3      -4.51106926        29962.061     1.000
                                                     17.404    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676937        -4286.088    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150106        -1246.066    -0.501
   8   3p1/2 -1/2   1   5      -2.47519076        -7753.736     0.501
   8   3p3/2  1/2  -2   4      -2.39684404         1768.878     0.126
   8   3p1/2  1/2   1   4      -2.46982270         7226.988    -0.126
   8   3p3/2  3/2  -2   3      -2.40312181         4290.024     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.624
                                      (S)           -23.727
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001535


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474904
                  INT       -0.0330474904     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022639
                  INT       -0.0002022639     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054814
                  INT        0.0000054814     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190883313
                  INT       -0.0190883313     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010223736
                  INT       -0.0010223736     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085684
                  INT       -0.0001085684     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392213
                  INT        0.0056392213     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040633047
                  INT       -0.0040633047     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727367
                  INT        0.0000727367     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831917
                  INT        0.0164831917     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039631752
                  INT       -0.0039631752     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155397
                  INT       -0.0000155397     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701599
                  INT       -0.0332701599     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701663
                  INT       -0.0002701663     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005127
                  INT        0.0000005127     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523804225
                  INT       -0.0523804225     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010428069
                  INT       -0.0010428069     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154243
                  INT        0.0000154243     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110430
                  INT       -0.0486110430     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001697708
                  INT       -0.0001697708     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869728
                  INT       -0.0000869728     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345150210
                  INT       -0.0345150210     RAT   1.0000000000
 IT   8  spin     DNS        0.0060300670
                  INT        0.0060300670     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004691098
                  INT       -0.0004691098     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000236
 <SCF>:     TOTDOSEF    28.9748716935  TOTDOSEFX   28.9748716935

 <CHRDNS>:  TOTNOS       9.0000000236  DQ           0.0000000236
 <CHRDNS>:  TOTDOS      28.9748716935  TOTDOSX     28.9748716935


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8070  -0.0128   0.03991 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8169  -0.0135   0.03978 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3505  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.29 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3524   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5135   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5327   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2965   4.6082    0.8127   0.2375   0.07385 -0.00351    -2.35 cor  -23.62
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6399   6.1095    0.8295   0.2416   0.07351 -0.00353    11.09 v+c  -12.54
 E_band         3.45144068 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188404 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319010273700     
 <SCF>:   QEL    21.895129731155880     
 <SCF>:   QEL    22.987733212903503     
 <SCF>:   QEL    24.065613669340081     
 <SCF>:   QEL    13.014623604188138     
 <SCF>:   QEL    21.939063051095260     
 <SCF>:   QEL    23.029490186744063     
 <SCF>:   QEL    24.109489026220054     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.0082D-07     B =  6.1408D-07
     rms-error for type  2:  V =  1.5794D-07     B =  1.6406D-06
     rms-error for type  3:  V =  2.4155D-07     B =  4.8320D-06
     rms-error for type  4:  V =  3.4206D-07     B =  2.1218D-06
     rms-error for type  5:  V =  7.0821D-07     B =  1.1400D-06
     rms-error for type  6:  V =  2.4119D-07     B =  2.2638D-06
     rms-error for type  7:  V =  3.3272D-07     B =  7.1211D-07
     rms-error for type  8:  V =  4.5974D-07     B =  6.1267D-06
     iter. 130     average:  V =  7.0821D-07     B =  6.1267D-06

     execution time for last iteration        13.393 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 130 ERR 0.708E-06 0.613E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722397      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720247       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099720       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174991        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174059        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405312        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173126         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406244         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172195         3543.832     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    -355.61973645     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972859      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037830      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011016       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321101       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313944        -8619.157    -0.332
   2   2p1/2 -1/2   1   5     -31.68606954       -45064.573     0.331
   2   2p3/2  1/2  -2   3     -31.26306788         8611.832     0.333
   2   2p1/2  1/2   1   3     -31.68613975        45071.653    -0.332
   2   2p3/2  3/2  -2   3     -31.26299635        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828577       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750598        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638548        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612636        -1002.349    -0.319
   2   3p1/2 -1/2   1   5      -1.68396667        -5173.111     0.319
   2   3p3/2  1/2  -2   3      -1.63587001          975.710     0.347
   2   3p1/2  1/2   1   3      -1.68422344         5199.810    -0.347
   2   3p3/2  3/2  -2   3      -1.63561636         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932476     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931292      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530907      -180154.366    -0.998
   3   2s1/2  1/2  -1   3     -42.98399106       180161.593     0.998
                                                      7.227    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923790       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889095       -10108.983    -0.331
   3   2p1/2 -1/2   1   5     -36.10884143       -52997.176     0.330
   3   2p3/2  1/2  -2   3     -35.58854445        10075.190     0.334
   3   2p1/2  1/2   1   3     -36.10918077        53029.730    -0.334
   3   2p3/2  3/2  -2   3     -35.58819840        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336221       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993445        25385.924     1.000
                                                     -2.239     0.000

   3   3p3/2 -3/2  -2  14      -2.01579458        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463464        -1259.369    -0.283
   3   3p1/2 -1/2   1   5      -2.07502150        -6261.729     0.283
   3   3p3/2  1/2  -2   4      -2.01351775         1148.737     0.380
   3   3p1/2  1/2   1   4      -2.07614172         6372.874    -0.380
   3   3p3/2  3/2  -2   3      -2.01243943         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.150
                                      (S)             5.179
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358388     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355836      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045125      -209101.020    -0.998
   4   2s1/2  1/2  -1   3     -48.04759688       209116.858     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476295       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401458       -11763.772    -0.330
   4   2p1/2 -1/2   1   5     -40.73687122       -61849.417     0.328
   4   2p3/2  1/2  -2   3     -40.10326793        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760145        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252299        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202283       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531009        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496322        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265981        -1543.711    -0.254
   4   3p1/2 -1/2   1   5      -2.45743767        -7445.662     0.254
   4   3p3/2  1/2  -2   4      -2.38049079         1337.910     0.406
   4   3p1/2  1/2   1   4      -2.45961648         7652.992    -0.405
   4   3p3/2  3/2  -2   3      -2.37843510         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.481
                                      (S)             9.524
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299814      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300474       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998274       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998565        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092849        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092932        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328557        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093015         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328472         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093098         3547.256     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    -355.64856781     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855534      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139202      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135331       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400891       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399697        -8615.899    -0.333
   6   2p1/2 -1/2   1   5     -31.71697379       -45066.418     0.332
   6   2p3/2  1/2  -2   3     -31.29398504         8614.675     0.333
   6   2p1/2  1/2   1   3     -31.71698561        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29397310        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226096       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213516        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837585        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833125         -993.981    -0.331
   6   3p1/2 -1/2   1   5      -1.70655870        -5199.521     0.331
   6   3p3/2  1/2  -2   3      -1.65828673          989.365     0.336
   6   3p1/2  1/2   1   3      -1.70660303         5204.101    -0.336
   6   3p3/2  3/2  -2   3      -1.65824230         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610520     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609732      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184617      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231335       180156.769     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588303       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600420       -10086.085    -0.333
   7   2p1/2 -1/2   1   5     -36.13641349       -53018.913     0.332
   7   2p3/2  1/2  -2   3     -35.61612542        10097.905     0.332
   7   2p1/2  1/2   1   3     -36.13629490        53007.545    -0.331
   7   2p3/2  3/2  -2   3     -35.61624669        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401504       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521358        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512307        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550660        -1183.336    -0.350
   7   3p1/2 -1/2   1   5      -2.09747312        -6352.356     0.350
   7   3p3/2  1/2  -2   3      -2.03589496         1221.705     0.316
   7   3p1/2  1/2   1   3      -2.09708335         6313.761    -0.316
   7   3p3/2  3/2  -2   3      -2.03628833         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024232     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027714      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102485      -209130.376    -0.998
   8   2s1/2  1/2  -1   3     -48.06820348       209090.410     0.998
                                                    -39.966     0.000

   8   2p3/2 -3/2  -2   9     -40.11650045       -35190.231    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836404       -11642.818    -0.340
   8   2p1/2 -1/2   1   5     -40.75383881       -61966.376     0.339
   8   2p3/2  1/2  -2   3     -40.12023836        11817.364     0.325
   8   2p1/2  1/2   1   3     -40.75200597        61798.682    -0.324
   8   2p3/2  3/2  -2   3     -40.12212361        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424063       -29944.656    -1.000
   8   3s1/2  1/2  -1   3      -4.51107004        29962.062     1.000
                                                     17.406    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676853        -4286.087    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150062        -1246.054    -0.501
   8   3p1/2 -1/2   1   5      -2.47519112        -7753.748     0.501
   8   3p3/2  1/2  -2   4      -2.39684410         1768.919     0.126
   8   3p1/2  1/2   1   4      -2.46982256         7226.947    -0.126
   8   3p3/2  3/2  -2   3      -2.40312256         4290.025     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.626
                                      (S)           -23.730
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001536


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474846
                  INT       -0.0330474846     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022840
                  INT       -0.0002022840     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054818
                  INT        0.0000054818     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190883860
                  INT       -0.0190883860     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010224038
                  INT       -0.0010224038     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085841
                  INT       -0.0001085841     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392111
                  INT        0.0056392111     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040637435
                  INT       -0.0040637435     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727453
                  INT        0.0000727453     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831878
                  INT        0.0164831878     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039635429
                  INT       -0.0039635429     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155376
                  INT       -0.0000155376     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701596
                  INT       -0.0332701596     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701932
                  INT       -0.0002701932     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005124
                  INT        0.0000005124     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523804180
                  INT       -0.0523804180     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010429296
                  INT       -0.0010429296     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154264
                  INT        0.0000154264     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110214
                  INT       -0.0486110214     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001698052
                  INT       -0.0001698052     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869810
                  INT       -0.0000869810     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345149184
                  INT       -0.0345149184     RAT   1.0000000000
 IT   8  spin     DNS        0.0060306077
                  INT        0.0060306077     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004691517
                  INT       -0.0004691517     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000683
 <SCF>:     TOTDOSEF    28.9748750670  TOTDOSEFX   28.9748750670

 <CHRDNS>:  TOTNOS       9.0000000683  DQ           0.0000000683
 <CHRDNS>:  TOTDOS      28.9748750670  TOTDOSX     28.9748750670


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8071  -0.0128   0.03991 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8170  -0.0135   0.03979 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3506  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5135   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5327   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.48 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2964   4.6082    0.8128   0.2375   0.07386 -0.00351    -2.35 cor  -23.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6398   6.1095    0.8296   0.2417   0.07351 -0.00353    11.09 v+c  -12.54
 E_band         3.45144054 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188401 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319033466143     
 <SCF>:   QEL    21.895129668880958     
 <SCF>:   QEL    22.987733220543269     
 <SCF>:   QEL    24.065613707717564     
 <SCF>:   QEL    13.014623728073826     
 <SCF>:   QEL    21.939063042779512     
 <SCF>:   QEL    23.029490149734443     
 <SCF>:   QEL    24.109488983432811     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0181D-07     B =  3.6505D-07
     rms-error for type  2:  V =  1.1949D-06     B =  9.0718D-07
     rms-error for type  3:  V =  2.2858D-07     B =  4.2955D-06
     rms-error for type  4:  V =  6.5799D-07     B =  1.8409D-06
     rms-error for type  5:  V =  1.2214D-06     B =  8.9110D-07
     rms-error for type  6:  V =  6.6520D-08     B =  1.8270D-06
     rms-error for type  7:  V =  1.0299D-07     B =  6.2310D-07
     rms-error for type  8:  V =  2.3839D-07     B =  6.3718D-06
     iter. 131     average:  V =  1.2214D-06     B =  6.3718D-06

     execution time for last iteration        13.390 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 131 ERR 0.122E-05 0.637E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722397      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720247       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099720       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174991        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174059        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405312        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173126         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406244         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172195         3543.832     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    -355.61973644     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972858      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037829      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011016       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321101       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313943        -8619.157    -0.332
   2   2p1/2 -1/2   1   5     -31.68606954       -45064.573     0.331
   2   2p3/2  1/2  -2   3     -31.26306788         8611.832     0.333
   2   2p1/2  1/2   1   3     -31.68613975        45071.653    -0.332
   2   2p3/2  3/2  -2   3     -31.26299635        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828576       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750599        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638547        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612636        -1002.349    -0.319
   2   3p1/2 -1/2   1   5      -1.68396667        -5173.112     0.319
   2   3p3/2  1/2  -2   3      -1.63587002          975.710     0.347
   2   3p1/2  1/2   1   3      -1.68422344         5199.809    -0.347
   2   3p3/2  3/2  -2   3      -1.63561637         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932475     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931291      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530908      -180154.366    -0.998
   3   2s1/2  1/2  -1   3     -42.98399104       180161.593     0.998
                                                      7.227    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923791       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889095       -10108.984    -0.331
   3   2p1/2 -1/2   1   5     -36.10884143       -52997.176     0.330
   3   2p3/2  1/2  -2   3     -35.58854444        10075.190     0.334
   3   2p1/2  1/2   1   3     -36.10918077        53029.731    -0.334
   3   2p3/2  3/2  -2   3     -35.58819838        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336225       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993441        25385.924     1.000
                                                     -2.239     0.000

   3   3p3/2 -3/2  -2  14      -2.01579463        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463465        -1259.370    -0.283
   3   3p1/2 -1/2   1   5      -2.07502149        -6261.727     0.283
   3   3p3/2  1/2  -2   4      -2.01351773         1148.736     0.380
   3   3p1/2  1/2   1   4      -2.07614174         6372.875    -0.380
   3   3p3/2  3/2  -2   3      -2.01243939         3598.715     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.150
                                      (S)             5.179
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358387     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355835      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045125      -209101.020    -0.998
   4   2s1/2  1/2  -1   3     -48.04759687       209116.858     0.998
                                                     15.837    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476295       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401457       -11763.773    -0.330
   4   2p1/2 -1/2   1   5     -40.73687121       -61849.417     0.328
   4   2p3/2  1/2  -2   3     -40.10326792        11694.243     0.336
   4   2p1/2  1/2   1   3     -40.73760145        61916.233    -0.335
   4   2p3/2  3/2  -2   3     -40.10252298        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202284       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531008        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496323        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265982        -1543.712    -0.254
   4   3p1/2 -1/2   1   5      -2.45743766        -7445.662     0.254
   4   3p3/2  1/2  -2   4      -2.38049079         1337.910     0.406
   4   3p1/2  1/2   1   4      -2.45961648         7652.993    -0.405
   4   3p3/2  3/2  -2   3      -2.37843509         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.481
                                      (S)             9.524
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299814      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300473       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998273       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998564        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092848        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092931        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328556        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093014         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328472         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093097         3547.256     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    -355.64856781     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855533      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139202      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135330       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400891       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399697        -8615.899    -0.333
   6   2p1/2 -1/2   1   5     -31.71697379       -45066.418     0.332
   6   2p3/2  1/2  -2   3     -31.29398503         8614.675     0.333
   6   2p1/2  1/2   1   3     -31.71698561        45067.618    -0.332
   6   2p3/2  3/2  -2   2     -31.29397310        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226097       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213516        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837585        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833125         -993.981    -0.331
   6   3p1/2 -1/2   1   5      -1.70655869        -5199.521     0.331
   6   3p3/2  1/2  -2   3      -1.65828673          989.365     0.336
   6   3p1/2  1/2   1   3      -1.70660303         5204.101    -0.336
   6   3p3/2  3/2  -2   3      -1.65824229         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.285
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610519     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609732      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184616      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231335       180156.769     0.998
                                                     -2.619     0.000

   7   2p3/2 -3/2  -2   9     -35.61588303       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600419       -10086.085    -0.333
   7   2p1/2 -1/2   1   5     -36.13641349       -53018.914     0.332
   7   2p3/2  1/2  -2   3     -35.61612541        10097.905     0.332
   7   2p1/2  1/2   1   3     -36.13629489        53007.544    -0.331
   7   2p3/2  3/2  -2   3     -35.61624669        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401503       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521359        25416.157     1.000
                                                      0.913    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512306        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550660        -1183.335    -0.350
   7   3p1/2 -1/2   1   5      -2.09747312        -6352.356     0.350
   7   3p3/2  1/2  -2   3      -2.03589496         1221.705     0.316
   7   3p1/2  1/2   1   3      -2.09708335         6313.761    -0.316
   7   3p3/2  3/2  -2   3      -2.03628834         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024231     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027713      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102480      -209130.377    -0.998
   8   2s1/2  1/2  -1   3     -48.06820352       209090.410     0.998
                                                    -39.967     0.000

   8   2p3/2 -3/2  -2   9     -40.11650041       -35190.231    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836402       -11642.816    -0.340
   8   2p1/2 -1/2   1   5     -40.75383882       -61966.377     0.339
   8   2p3/2  1/2  -2   3     -40.12023837        11817.365     0.325
   8   2p1/2  1/2   1   3     -40.75200595        61798.681    -0.324
   8   2p3/2  3/2  -2   3     -40.12212364        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49424052       -29944.655    -1.000
   8   3s1/2  1/2  -1   3      -4.51107014        29962.062     1.000
                                                     17.406    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676842        -4286.087    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150056        -1246.053    -0.501
   8   3p1/2 -1/2   1   5      -2.47519117        -7753.749     0.501
   8   3p3/2  1/2  -2   4      -2.39684411         1768.925     0.126
   8   3p1/2  1/2   1   4      -2.46982254         7226.941    -0.126
   8   3p3/2  3/2  -2   3      -2.40312267         4290.025     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.627
                                      (S)           -23.730
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001536


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474830
                  INT       -0.0330474830     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002022869
                  INT       -0.0002022869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054819
                  INT        0.0000054819     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190883968
                  INT       -0.0190883968     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010224096
                  INT       -0.0010224096     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085861
                  INT       -0.0001085861     RAT   1.0000000000
 IT   3  charge   DNS        0.0056392086
                  INT        0.0056392086     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040638015
                  INT       -0.0040638015     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727465
                  INT        0.0000727465     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831892
                  INT        0.0164831892     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039635936
                  INT       -0.0039635936     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155373
                  INT       -0.0000155373     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701591
                  INT       -0.0332701591     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002701969
                  INT       -0.0002701969     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005123
                  INT        0.0000005123     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523804158
                  INT       -0.0523804158     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010429461
                  INT       -0.0010429461     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154266
                  INT        0.0000154266     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486110153
                  INT       -0.0486110153     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001698104
                  INT       -0.0001698104     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869821
                  INT       -0.0000869821     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345149005
                  INT       -0.0345149005     RAT   1.0000000000
 IT   8  spin     DNS        0.0060306812
                  INT        0.0060306812     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004691574
                  INT       -0.0004691574     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999911
 <SCF>:     TOTDOSEF    28.9748766182  TOTDOSEFX   28.9748766182

 <CHRDNS>:  TOTNOS       8.9999999911  DQ          -0.0000000089
 <CHRDNS>:  TOTDOS      28.9748766182  TOTDOSX     28.9748766182


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638329 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8071  -0.0128   0.03991 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8170  -0.0135   0.03979 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3506  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467941 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5135   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5327   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.49 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2964   4.6082    0.8128   0.2375   0.07386 -0.00351    -2.35 cor  -23.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6398   6.1095    0.8296   0.2417   0.07351 -0.00353    11.09 v+c  -12.54
 E_band         3.45144053 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188401 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319037305708     
 <SCF>:   QEL    21.895129674137042     
 <SCF>:   QEL    22.987733212879512     
 <SCF>:   QEL    24.065613682877053     
 <SCF>:   QEL    13.014623713217096     
 <SCF>:   QEL    21.939063038261093     
 <SCF>:   QEL    23.029490176015013     
 <SCF>:   QEL    24.109488988752279     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.9043D-08     B =  3.4532D-07
     rms-error for type  2:  V =  1.0362D-06     B =  8.3835D-07
     rms-error for type  3:  V =  2.4137D-07     B =  4.2361D-06
     rms-error for type  4:  V =  4.2319D-07     B =  1.8287D-06
     rms-error for type  5:  V =  9.1927D-07     B =  8.7024D-07
     rms-error for type  6:  V =  8.9754D-08     B =  1.7843D-06
     rms-error for type  7:  V =  1.4638D-07     B =  6.1415D-07
     rms-error for type  8:  V =  2.5784D-07     B =  6.3887D-06
     iter. 132     average:  V =  1.0362D-06     B =  6.3887D-06

     execution time for last iteration        13.389 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 132 ERR 0.104E-05 0.639E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722397      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720247       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099720       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174992        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174059        -1182.133    -0.332
   1   2p1/2 -1/2   1   5      -3.99405312        -6004.257     0.332
   1   2p3/2  1/2  -2   3      -3.96173127         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406245         6005.965    -0.334
   1   2p3/2  3/2  -2   3      -3.96172195         3543.832     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    -355.61973640     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972853      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037827      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011017       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321099       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313942        -8619.156    -0.332
   2   2p1/2 -1/2   1   5     -31.68606954       -45064.573     0.331
   2   2p3/2  1/2  -2   3     -31.26306788         8611.832     0.333
   2   2p1/2  1/2   1   3     -31.68613973        45071.652    -0.332
   2   2p3/2  3/2  -2   3     -31.26299636        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828572       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750606        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638543        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612635        -1002.347    -0.319
   2   3p1/2 -1/2   1   5      -1.68396670        -5173.114     0.319
   2   3p3/2  1/2  -2   3      -1.63587005          975.712     0.347
   2   3p1/2  1/2   1   3      -1.68422343         5199.807    -0.347
   2   3p3/2  3/2  -2   3      -1.63561644         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932467     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931283      2023733.382     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530916      -180154.365    -0.998
   3   2s1/2  1/2  -1   3     -42.98399091       180161.593     0.998
                                                      7.228    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923795       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889094       -10108.986    -0.331
   3   2p1/2 -1/2   1   5     -36.10884136       -52997.173     0.330
   3   2p3/2  1/2  -2   3     -35.58854437        10075.187     0.334
   3   2p1/2  1/2   1   3     -36.10918076        53029.733    -0.334
   3   2p3/2  3/2  -2   3     -35.58819826        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336252       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993414        25385.924     1.000
                                                     -2.240     0.000

   3   3p3/2 -3/2  -2  14      -2.01579489        -3599.240    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463472        -1259.381    -0.283
   3   3p1/2 -1/2   1   5      -2.07502141        -6261.717     0.283
   3   3p3/2  1/2  -2   4      -2.01351762         1148.729     0.380
   3   3p1/2  1/2   1   4      -2.07614183         6372.882    -0.380
   3   3p3/2  3/2  -2   3      -2.01243912         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.151
                                      (S)             5.179
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001022

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358378     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355825      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045125      -209101.020    -0.998
   4   2s1/2  1/2  -1   3     -48.04759681       209116.858     0.998
                                                     15.838    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476294       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401454       -11763.773    -0.330
   4   2p1/2 -1/2   1   5     -40.73687117       -61849.416     0.328
   4   2p3/2  1/2  -2   3     -40.10326787        11694.242     0.336
   4   2p1/2  1/2   1   3     -40.73760142        61916.234    -0.335
   4   2p3/2  3/2  -2   3     -40.10252292        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202291       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48531000        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496331        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265983        -1543.715    -0.254
   4   3p1/2 -1/2   1   5      -2.45743764        -7445.659     0.254
   4   3p3/2  1/2  -2   4      -2.38049075         1337.908     0.406
   4   3p1/2  1/2   1   4      -2.45961651         7652.994    -0.405
   4   3p3/2  3/2  -2   3      -2.37843501         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.481
                                      (S)             9.524
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299814      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300473       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998273       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998564        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092848        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092931        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328556        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98093014         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328471         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093097         3547.256     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    -355.64856777     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855529      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139203      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135327       154128.745     0.999
                                                      0.151    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400891       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399696        -8615.899    -0.333
   6   2p1/2 -1/2   1   5     -31.71697377       -45066.418     0.332
   6   2p3/2  1/2  -2   3     -31.29398501         8614.674     0.333
   6   2p1/2  1/2   1   3     -31.71698560        45067.619    -0.332
   6   2p3/2  3/2  -2   2     -31.29397307        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226102       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213510        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837590        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833126         -993.983    -0.331
   6   3p1/2 -1/2   1   5      -1.70655868        -5199.519     0.331
   6   3p3/2  1/2  -2   3      -1.65828671          989.363     0.336
   6   3p1/2  1/2   1   3      -1.70660305         5204.103    -0.336
   6   3p3/2  3/2  -2   3      -1.65824224         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.283
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000242

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610514     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609726      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184611      -180159.388    -0.998
   7   2s1/2  1/2  -1   3     -43.01231336       180156.769     0.998
                                                     -2.620     0.000

   7   2p3/2 -3/2  -2   9     -35.61588298       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600416       -10086.085    -0.333
   7   2p1/2 -1/2   1   5     -36.13641347       -53018.914     0.332
   7   2p3/2  1/2  -2   3     -35.61612540        10097.906     0.332
   7   2p1/2  1/2   1   3     -36.13629486        53007.544    -0.331
   7   2p3/2  3/2  -2   3     -35.61624668        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401495       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521365        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512299        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550657        -1183.333    -0.350
   7   3p1/2 -1/2   1   5      -2.09747314        -6352.358     0.350
   7   3p3/2  1/2  -2   3      -2.03589498         1221.707     0.316
   7   3p1/2  1/2   1   3      -2.09708332         6313.759    -0.316
   7   3p3/2  3/2  -2   3      -2.03628840         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.721
                                      (S)            -1.730
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024226     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027709      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102447      -209130.378    -0.998
   8   2s1/2  1/2  -1   3     -48.06820379       209090.409     0.998
                                                    -39.970     0.000

   8   2p3/2 -3/2  -2   9     -40.11650014       -35190.231    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836391       -11642.809    -0.340
   8   2p1/2 -1/2   1   5     -40.75383886       -61966.384     0.339
   8   2p3/2  1/2  -2   3     -40.12023841        11817.372     0.325
   8   2p1/2  1/2   1   3     -40.75200585        61798.674    -0.324
   8   2p3/2  3/2  -2   3     -40.12212384        35183.481     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423979       -29944.655    -1.000
   8   3s1/2  1/2  -1   3      -4.51107080        29962.062     1.000
                                                     17.408    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676771        -4286.087    -1.000
   8   3p3/2 -1/2  -2   4      -2.39150019        -1246.043    -0.501
   8   3p1/2 -1/2   1   5      -2.47519147        -7753.759     0.501
   8   3p3/2  1/2  -2   4      -2.39684416         1768.960     0.126
   8   3p1/2  1/2   1   4      -2.46982242         7226.907    -0.126
   8   3p3/2  3/2  -2   3      -2.40312330         4290.025     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.629
                                      (S)           -23.732
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001536


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474776
                  INT       -0.0330474776     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002023044
                  INT       -0.0002023044     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054823
                  INT        0.0000054823     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190884422
                  INT       -0.0190884422     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010224464
                  INT       -0.0010224464     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001085985
                  INT       -0.0001085985     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391995
                  INT        0.0056391995     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040641655
                  INT       -0.0040641655     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727535
                  INT        0.0000727535     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831869
                  INT        0.0164831869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039639072
                  INT       -0.0039639072     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155357
                  INT       -0.0000155357     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701584
                  INT       -0.0332701584     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002702198
                  INT       -0.0002702198     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005121
                  INT        0.0000005121     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523804100
                  INT       -0.0523804100     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010430485
                  INT       -0.0010430485     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154283
                  INT        0.0000154283     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486109948
                  INT       -0.0486109948     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001698416
                  INT       -0.0001698416     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000869889
                  INT       -0.0000869889     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345148109
                  INT       -0.0345148109     RAT   1.0000000000
 IT   8  spin     DNS        0.0060311393
                  INT        0.0060311393     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004691929
                  INT       -0.0004691929     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999797
 <SCF>:     TOTDOSEF    28.9748799987  TOTDOSEFX   28.9748799987

 <CHRDNS>:  TOTNOS       8.9999999797  DQ          -0.0000000203
 <CHRDNS>:  TOTDOS      28.9748799987  TOTDOSX     28.9748799987


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8072  -0.0128   0.03991 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8171  -0.0135   0.03979 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.56 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1331   3.5932   -0.3506  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3486  -0.0553   0.01314  0.00074    -5.20 v+c   -0.05
 E_band         2.87467942 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.52
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8612   6.0656    0.2726  -0.0982  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0217  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00118 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2726  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2896  -0.0050  -0.01309  0.00009    -0.66 v+c   -0.38
 E_band         2.15843342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5136   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5328   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.49 s    -23.73
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2964   4.6082    0.8128   0.2376   0.07386 -0.00351    -2.35 cor  -23.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6398   6.1095    0.8297   0.2417   0.07352 -0.00353    11.09 v+c  -12.54
 E_band         3.45144042 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188401 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319057300848     
 <SCF>:   QEL    21.895129674837747     
 <SCF>:   QEL    22.987733220082529     
 <SCF>:   QEL    24.065613686476691     
 <SCF>:   QEL    13.014623705503185     
 <SCF>:   QEL    21.939063043120328     
 <SCF>:   QEL    23.029490171030435     
 <SCF>:   QEL    24.109488937377691     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.1907D-08     B =  2.1799D-07
     rms-error for type  2:  V =  1.0083D-06     B =  3.6936D-07
     rms-error for type  3:  V =  2.1026D-07     B =  3.8497D-06
     rms-error for type  4:  V =  3.4800D-07     B =  1.7312D-06
     rms-error for type  5:  V =  8.2723D-07     B =  7.2383D-07
     rms-error for type  6:  V =  4.5856D-08     B =  1.4963D-06
     rms-error for type  7:  V =  8.2066D-08     B =  5.5505D-07
     rms-error for type  8:  V =  1.9809D-07     B =  6.5216D-06
     iter. 133     average:  V =  1.0083D-06     B =  6.5216D-06

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 133 ERR 0.101E-05 0.652E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722398      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720247       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099722       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174993        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174060        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405313        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173127         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406245         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172195         3543.832     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    -355.61973626     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972838      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037820      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011019       154130.626     0.999
                                                      1.427    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321091       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313936        -8619.155    -0.332
   2   2p1/2 -1/2   1   5     -31.68606950       -45064.574     0.331
   2   2p3/2  1/2  -2   3     -31.26306784         8611.834     0.333
   2   2p1/2  1/2   1   3     -31.68613968        45071.651    -0.332
   2   2p3/2  3/2  -2   3     -31.26299635        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828560       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750623        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638532        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612633        -1002.342    -0.319
   2   3p1/2 -1/2   1   5      -1.68396677        -5173.119     0.319
   2   3p3/2  1/2  -2   3      -1.63587013          975.716     0.347
   2   3p1/2  1/2   1   3      -1.68422341         5199.803    -0.347
   2   3p3/2  3/2  -2   3      -1.63561661         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.211
                                      (S)             1.220
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932449     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931264      2023733.382     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530938      -180154.363    -0.998
   3   2s1/2  1/2  -1   3     -42.98399053       180161.595     0.998
                                                      7.232    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923810       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889093       -10108.994    -0.331
   3   2p1/2 -1/2   1   5     -36.10884120       -52997.166     0.330
   3   2p3/2  1/2  -2   3     -35.58854421        10075.179     0.334
   3   2p1/2  1/2   1   3     -36.10918075        53029.740    -0.334
   3   2p3/2  3/2  -2   3     -35.58819793        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336329       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993333        25385.924     1.000
                                                     -2.241     0.000

   3   3p3/2 -3/2  -2  14      -2.01579564        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463493        -1259.410    -0.283
   3   3p1/2 -1/2   1   5      -2.07502118        -6261.687     0.283
   3   3p3/2  1/2  -2   4      -2.01351732         1148.707     0.380
   3   3p1/2  1/2   1   4      -2.07614212         6372.904    -0.380
   3   3p3/2  3/2  -2   3      -2.01243834         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.153
                                      (S)             5.182
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001023

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358355     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355802      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045127      -209101.019    -0.998
   4   2s1/2  1/2  -1   3     -48.04759664       209116.858     0.998
                                                     15.839    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476292       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401448       -11763.776    -0.330
   4   2p1/2 -1/2   1   5     -40.73687105       -61849.414     0.328
   4   2p3/2  1/2  -2   3     -40.10326776        11694.239     0.336
   4   2p1/2  1/2   1   3     -40.73760135        61916.236    -0.335
   4   2p3/2  3/2  -2   3     -40.10252275        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202315       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48530974        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496354        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265988        -1543.724    -0.254
   4   3p1/2 -1/2   1   5      -2.45743756        -7445.649     0.254
   4   3p3/2  1/2  -2   4      -2.38049064         1337.902     0.406
   4   3p1/2  1/2   1   4      -2.45961660         7653.000    -0.405
   4   3p3/2  3/2  -2   3      -2.37843475         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.482
                                      (S)             9.525
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299811      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300470       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998270       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998561        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092846        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092928        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328553        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093011         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328469         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093094         3547.256     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    -355.64856765     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855517      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139203      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135318       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400889       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399692        -8615.901    -0.333
   6   2p1/2 -1/2   1   5     -31.71697370       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398494         8614.673     0.333
   6   2p1/2  1/2   1   3     -31.71698555        45067.620    -0.332
   6   2p3/2  3/2  -2   2     -31.29397297        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226115       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213495        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837603        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833130         -993.988    -0.331
   6   3p1/2 -1/2   1   5      -1.70655861        -5199.514     0.331
   6   3p3/2  1/2  -2   3      -1.65828665          989.358     0.336
   6   3p1/2  1/2   1   3      -1.70660309         5204.108    -0.336
   6   3p3/2  3/2  -2   3      -1.65824208         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610501     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609714      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184598      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231338       180156.768     0.998
                                                     -2.621     0.000

   7   2p3/2 -3/2  -2   9     -35.61588286       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600408       -10086.083    -0.333
   7   2p1/2 -1/2   1   5     -36.13641342       -53018.916     0.332
   7   2p3/2  1/2  -2   3     -35.61612535        10097.908     0.332
   7   2p1/2  1/2   1   3     -36.13629478        53007.542    -0.331
   7   2p3/2  3/2  -2   3     -35.61624668        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401475       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521382        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512279        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550649        -1183.328    -0.350
   7   3p1/2 -1/2   1   5      -2.09747319        -6352.364     0.350
   7   3p3/2  1/2  -2   3      -2.03589502         1221.714     0.316
   7   3p1/2  1/2   1   3      -2.09708325         6313.752    -0.316
   7   3p3/2  3/2  -2   3      -2.03628856         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024211     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027695      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102348      -209130.383    -0.998
   8   2s1/2  1/2  -1   3     -48.06820457       209090.404     0.998
                                                    -39.980     0.000

   8   2p3/2 -3/2  -2   9     -40.11649935       -35190.232    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836357       -11642.789    -0.340
   8   2p1/2 -1/2   1   5     -40.75383898       -61966.404     0.339
   8   2p3/2  1/2  -2   3     -40.12023853        11817.394     0.325
   8   2p1/2  1/2   1   3     -40.75200552        61798.653    -0.324
   8   2p3/2  3/2  -2   3     -40.12212443        35183.480     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423762       -29944.652    -1.000
   8   3s1/2  1/2  -1   3      -4.51107275        29962.064     1.000
                                                     17.412    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676561        -4286.087    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149908        -1246.015    -0.502
   8   3p1/2 -1/2   1   5      -2.47519237        -7753.788     0.501
   8   3p3/2  1/2  -2   4      -2.39684431         1769.062     0.126
   8   3p1/2  1/2   1   4      -2.46982207         7226.803    -0.126
   8   3p3/2  3/2  -2   3      -2.40312519         4290.025     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.634
                                      (S)           -23.738
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001536


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474609
                  INT       -0.0330474609     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002023565
                  INT       -0.0002023565     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054835
                  INT        0.0000054835     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190885791
                  INT       -0.0190885791     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010225633
                  INT       -0.0010225633     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001086346
                  INT       -0.0001086346     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391711
                  INT        0.0056391711     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040652378
                  INT       -0.0040652378     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727743
                  INT        0.0000727743     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831802
                  INT        0.0164831802     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039648376
                  INT       -0.0039648376     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155312
                  INT       -0.0000155312     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701560
                  INT       -0.0332701560     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002702877
                  INT       -0.0002702877     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005114
                  INT        0.0000005114     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523803917
                  INT       -0.0523803917     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010433507
                  INT       -0.0010433507     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154330
                  INT        0.0000154330     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486109308
                  INT       -0.0486109308     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001699349
                  INT       -0.0001699349     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870089
                  INT       -0.0000870089     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345145415
                  INT       -0.0345145415     RAT   1.0000000000
 IT   8  spin     DNS        0.0060324968
                  INT        0.0060324968     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004692981
                  INT       -0.0004692981     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998804
 <SCF>:     TOTDOSEF    28.9748908675  TOTDOSEFX   28.9748908675

 <CHRDNS>:  TOTNOS       8.9999998804  DQ          -0.0000001196
 <CHRDNS>:  TOTDOS      28.9748908675  TOTDOSX     28.9748908675


 *******************************************************************************

 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    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8074  -0.0128   0.03992 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8173  -0.0135   0.03980 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3506  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3487  -0.0553   0.01314  0.00074    -5.21 v+c   -0.05
 E_band         2.87467944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2726  -0.0983  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222337 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2727  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2897  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5137   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5329   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.49 s    -23.74
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2964   4.6082    0.8130   0.2376   0.07388 -0.00351    -2.35 cor  -23.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6398   6.1095    0.8299   0.2417   0.07354 -0.00353    11.09 v+c  -12.54
 E_band         3.45144013 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188402 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319113768839     
 <SCF>:   QEL    21.895129674207414     
 <SCF>:   QEL    22.987733231151086     
 <SCF>:   QEL    24.065613639650934     
 <SCF>:   QEL    13.014623642057837     
 <SCF>:   QEL    21.939063049837390     
 <SCF>:   QEL    23.029490215023973     
 <SCF>:   QEL    24.109488817052426     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.8027D-07     B =  3.0613D-07
     rms-error for type  2:  V =  6.9049D-07     B =  9.1551D-07
     rms-error for type  3:  V =  7.5816D-08     B =  2.7602D-06
     rms-error for type  4:  V =  3.8966D-07     B =  1.6220D-06
     rms-error for type  5:  V =  2.6784D-07     B =  3.4681D-07
     rms-error for type  6:  V =  7.5368D-08     B =  7.0853D-07
     rms-error for type  7:  V =  4.2553D-07     B =  3.9604D-07
     rms-error for type  8:  V =  4.7061D-07     B =  6.8842D-06
     iter. 134     average:  V =  6.9049D-07     B =  6.8842D-06

     execution time for last iteration        13.382 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 134 ERR 0.690E-06 0.688E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220260     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722397      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720246       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099721       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097349        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174993        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174059        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405312        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173127         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406245         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172194         3543.832     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    -355.61973626     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972838      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037819      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011017       154130.626     0.999
                                                      1.427    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321090       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313936        -8619.155    -0.332
   2   2p1/2 -1/2   1   5     -31.68606950       -45064.574     0.331
   2   2p3/2  1/2  -2   3     -31.26306783         8611.833     0.333
   2   2p1/2  1/2   1   3     -31.68613967        45071.651    -0.332
   2   2p3/2  3/2  -2   3     -31.26299634        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828561       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750621        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638533        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612633        -1002.343    -0.319
   2   3p1/2 -1/2   1   5      -1.68396676        -5173.118     0.319
   2   3p3/2  1/2  -2   3      -1.63587012          975.716     0.347
   2   3p1/2  1/2   1   3      -1.68422341         5199.803    -0.347
   2   3p3/2  3/2  -2   3      -1.63561659         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.211
                                      (S)             1.220
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932452     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931267      2023733.382     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530938      -180154.363    -0.998
   3   2s1/2  1/2  -1   3     -42.98399054       180161.595     0.998
                                                      7.232    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923811       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889093       -10108.994    -0.331
   3   2p1/2 -1/2   1   5     -36.10884121       -52997.166     0.330
   3   2p3/2  1/2  -2   3     -35.58854422        10075.180     0.334
   3   2p1/2  1/2   1   3     -36.10918075        53029.740    -0.334
   3   2p3/2  3/2  -2   3     -35.58819795        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336327       -25388.164    -1.000
   3   3s1/2  1/2  -1   3      -3.92993335        25385.924     1.000
                                                     -2.241     0.000

   3   3p3/2 -3/2  -2  14      -2.01579563        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463492        -1259.410    -0.283
   3   3p1/2 -1/2   1   5      -2.07502118        -6261.688     0.283
   3   3p3/2  1/2  -2   4      -2.01351732         1148.708     0.380
   3   3p1/2  1/2   1   4      -2.07614211         6372.903    -0.380
   3   3p3/2  3/2  -2   3      -2.01243835         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.153
                                      (S)             5.182
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001023

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358359     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355806      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045129      -209101.019    -0.998
   4   2s1/2  1/2  -1   3     -48.04759664       209116.858     0.998
                                                     15.839    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476294       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401449       -11763.776    -0.330
   4   2p1/2 -1/2   1   5     -40.73687106       -61849.413     0.328
   4   2p3/2  1/2  -2   3     -40.10326777        11694.239     0.336
   4   2p1/2  1/2   1   3     -40.73760137        61916.236    -0.335
   4   2p3/2  3/2  -2   3     -40.10252275        35187.817     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202316       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48530972        29935.863     1.000
                                                     -6.800     0.000

   4   3p3/2 -3/2  -2  14      -2.38496355        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265988        -1543.725    -0.254
   4   3p1/2 -1/2   1   5      -2.45743756        -7445.648     0.254
   4   3p3/2  1/2  -2   4      -2.38049063         1337.902     0.406
   4   3p1/2  1/2   1   4      -2.45961660         7653.001    -0.405
   4   3p3/2  3/2  -2   3      -2.37843473         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.482
                                      (S)             9.525
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299811      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300470       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998270       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998560        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092845        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092928        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328553        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093011         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328468         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093093         3547.256     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    -355.64856766     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855518      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139202      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135318       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400889       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399691        -8615.901    -0.333
   6   2p1/2 -1/2   1   5     -31.71697370       -45066.417     0.332
   6   2p3/2  1/2  -2   3     -31.29398494         8614.673     0.333
   6   2p1/2  1/2   1   3     -31.71698555        45067.620    -0.332
   6   2p3/2  3/2  -2   2     -31.29397297        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226114       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213495        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837602        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833129         -993.988    -0.331
   6   3p1/2 -1/2   1   5      -1.70655861        -5199.514     0.331
   6   3p3/2  1/2  -2   3      -1.65828665          989.358     0.336
   6   3p1/2  1/2   1   3      -1.70660308         5204.108    -0.336
   6   3p3/2  3/2  -2   3      -1.65824208         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610503     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609715      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184599      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231338       180156.768     0.998
                                                     -2.621     0.000

   7   2p3/2 -3/2  -2   9     -35.61588287       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600409       -10086.083    -0.333
   7   2p1/2 -1/2   1   5     -36.13641343       -53018.916     0.332
   7   2p3/2  1/2  -2   3     -35.61612536        10097.908     0.332
   7   2p1/2  1/2   1   3     -36.13629478        53007.542    -0.331
   7   2p3/2  3/2  -2   3     -35.61624668        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401475       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521381        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512279        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550649        -1183.328    -0.350
   7   3p1/2 -1/2   1   5      -2.09747318        -6352.363     0.350
   7   3p3/2  1/2  -2   3      -2.03589502         1221.713     0.316
   7   3p1/2  1/2   1   3      -2.09708325         6313.753    -0.316
   7   3p3/2  3/2  -2   3      -2.03628856         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024211     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027695      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102348      -209130.383    -0.998
   8   2s1/2  1/2  -1   3     -48.06820455       209090.404     0.998
                                                    -39.980     0.000

   8   2p3/2 -3/2  -2   9     -40.11649934       -35190.232    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836356       -11642.789    -0.340
   8   2p1/2 -1/2   1   5     -40.75383897       -61966.404     0.339
   8   2p3/2  1/2  -2   3     -40.12023852        11817.394     0.325
   8   2p1/2  1/2   1   3     -40.75200551        61798.653    -0.324
   8   2p3/2  3/2  -2   3     -40.12212441        35183.480     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423763       -29944.652    -1.000
   8   3s1/2  1/2  -1   3      -4.51107274        29962.064     1.000
                                                     17.412    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676562        -4286.087    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149909        -1246.015    -0.502
   8   3p1/2 -1/2   1   5      -2.47519237        -7753.788     0.501
   8   3p3/2  1/2  -2   4      -2.39684431         1769.062     0.126
   8   3p1/2  1/2   1   4      -2.46982207         7226.804    -0.126
   8   3p3/2  3/2  -2   3      -2.40312518         4290.025     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.634
                                      (S)           -23.738
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001536


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474619
                  INT       -0.0330474619     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002023564
                  INT       -0.0002023564     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054835
                  INT        0.0000054835     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190885735
                  INT       -0.0190885735     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010225696
                  INT       -0.0010225696     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001086339
                  INT       -0.0001086339     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391716
                  INT        0.0056391716     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040652293
                  INT       -0.0040652293     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727741
                  INT        0.0000727741     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831769
                  INT        0.0164831769     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039648344
                  INT       -0.0039648344     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155313
                  INT       -0.0000155313     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701564
                  INT       -0.0332701564     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002702874
                  INT       -0.0002702874     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005114
                  INT        0.0000005114     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523803931
                  INT       -0.0523803931     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010433483
                  INT       -0.0010433483     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154328
                  INT        0.0000154328     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486109338
                  INT       -0.0486109338     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001699350
                  INT       -0.0001699350     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870088
                  INT       -0.0000870088     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345145457
                  INT       -0.0345145457     RAT   1.0000000000
 IT   8  spin     DNS        0.0060324920
                  INT        0.0060324920     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004692978
                  INT       -0.0004692978     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999688
 <SCF>:     TOTDOSEF    28.9748896632  TOTDOSEFX   28.9748896632

 <CHRDNS>:  TOTNOS       8.9999999688  DQ          -0.0000000312
 <CHRDNS>:  TOTDOS      28.9748896632  TOTDOSX     28.9748896632


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000003 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69988992


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8074  -0.0128   0.03992 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6297   3.8951   -0.8173  -0.0135   0.03980 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3506  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3487  -0.0553   0.01314  0.00074    -5.21 v+c   -0.05
 E_band         2.87467944 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0981   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2726  -0.0983  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0135  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2727  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2897  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5137   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7218   5.0295    0.5329   0.0165  -0.01788 -0.00055     0.64 v+c   -1.08
 E_band         2.80031218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.49 s    -23.74
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2964   4.6082    0.8130   0.2376   0.07388 -0.00351    -2.35 cor  -23.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6398   6.1095    0.8299   0.2417   0.07354 -0.00353    11.09 v+c  -12.54
 E_band         3.45144014 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188403 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319109761567     
 <SCF>:   QEL    21.895129676486331     
 <SCF>:   QEL    22.987733224781255     
 <SCF>:   QEL    24.065613646533357     
 <SCF>:   QEL    13.014623644008939     
 <SCF>:   QEL    21.939063051698213     
 <SCF>:   QEL    23.029490212973538     
 <SCF>:   QEL    24.109488820553484     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.2345D-07     B =  2.7889D-07
     rms-error for type  2:  V =  6.2318D-07     B =  8.3391D-07
     rms-error for type  3:  V =  1.2628D-07     B =  2.8026D-06
     rms-error for type  4:  V =  2.8679D-07     B =  1.6551D-06
     rms-error for type  5:  V =  2.4934D-07     B =  3.7440D-07
     rms-error for type  6:  V =  5.4772D-08     B =  7.5278D-07
     rms-error for type  7:  V =  3.8891D-07     B =  4.0287D-07
     rms-error for type  8:  V =  4.6078D-07     B =  6.8395D-06
     iter. 135     average:  V =  6.2318D-07     B =  6.8395D-06

     execution time for last iteration        13.412 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 135 ERR 0.623E-06 0.684E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064614     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119312     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722395      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720244       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099719       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097346        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174990        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174057        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405310        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173124         1180.423     0.334
   1   2p1/2  1/2   1   3      -3.99406243         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172192         3543.832     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    -355.61973623     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972835      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037815      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011012       154130.626     0.999
                                                      1.427    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321086       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313931        -8619.155    -0.332
   2   2p1/2 -1/2   1   5     -31.68606945       -45064.574     0.331
   2   2p3/2  1/2  -2   3     -31.26306779         8611.833     0.333
   2   2p1/2  1/2   1   3     -31.68613963        45071.651    -0.332
   2   2p3/2  3/2  -2   3     -31.26299629        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828562       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750617        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638533        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612633        -1002.343    -0.319
   2   3p1/2 -1/2   1   5      -1.68396675        -5173.118     0.319
   2   3p3/2  1/2  -2   3      -1.63587010          975.715     0.347
   2   3p1/2  1/2   1   3      -1.68422341         5199.804    -0.347
   2   3p3/2  3/2  -2   3      -1.63561656         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.211
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932458     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931273      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530949      -180154.363    -0.998
   3   2s1/2  1/2  -1   3     -42.98399045       180161.595     0.998
                                                      7.233    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923820       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889097       -10108.996    -0.331
   3   2p1/2 -1/2   1   5     -36.10884120       -52997.163     0.330
   3   2p3/2  1/2  -2   3     -35.58854421        10075.177     0.334
   3   2p1/2  1/2   1   3     -36.10918079        53029.743    -0.334
   3   2p3/2  3/2  -2   3     -35.58819789        30276.723     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336351       -25388.165    -1.000
   3   3s1/2  1/2  -1   3      -3.92993309        25385.923     1.000
                                                     -2.241     0.000

   3   3p3/2 -3/2  -2  14      -2.01579586        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463498        -1259.419    -0.283
   3   3p1/2 -1/2   1   5      -2.07502110        -6261.679     0.283
   3   3p3/2  1/2  -2   4      -2.01351722         1148.701     0.380
   3   3p1/2  1/2   1   4      -2.07614219         6372.910    -0.380
   3   3p3/2  3/2  -2   3      -2.01243810         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.154
                                      (S)             5.183
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001023

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358368     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355815      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045138      -209101.019    -0.998
   4   2s1/2  1/2  -1   3     -48.04759657       209116.859     0.998
                                                     15.840    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476303       -35185.144    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401454       -11763.778    -0.330
   4   2p1/2 -1/2   1   5     -40.73687106       -61849.412     0.328
   4   2p3/2  1/2  -2   3     -40.10326777        11694.237     0.336
   4   2p1/2  1/2   1   3     -40.73760141        61916.238    -0.335
   4   2p3/2  3/2  -2   3     -40.10252271        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202334       -29942.663    -1.000
   4   3s1/2  1/2  -1   3      -4.48530952        29935.863     1.000
                                                     -6.801     0.000

   4   3p3/2 -3/2  -2  14      -2.38496372        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38265992        -1543.732    -0.254
   4   3p1/2 -1/2   1   5      -2.45743750        -7445.641     0.254
   4   3p3/2  1/2  -2   4      -2.38049055         1337.897     0.406
   4   3p1/2  1/2   1   4      -2.45961666         7653.005    -0.405
   4   3p3/2  3/2  -2   3      -2.37843454         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.483
                                      (S)             9.526
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299808      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300467       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998269       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998559        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092844        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092926        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328551        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093009         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328467         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093092         3547.256     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    -355.64856765     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855517      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139200      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135314       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400887       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399689        -8615.901    -0.333
   6   2p1/2 -1/2   1   5     -31.71697367       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398492         8614.673     0.333
   6   2p1/2  1/2   1   3     -31.71698553        45067.620    -0.332
   6   2p3/2  3/2  -2   2     -31.29397294        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226115       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213491        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837603        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833129         -993.989    -0.331
   6   3p1/2 -1/2   1   5      -1.70655859        -5199.513     0.331
   6   3p3/2  1/2  -2   3      -1.65828662          989.357     0.336
   6   3p1/2  1/2   1   3      -1.70660307         5204.109    -0.336
   6   3p3/2  3/2  -2   3      -1.65824204         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610507     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609719      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184597      -180159.389    -0.998
   7   2s1/2  1/2  -1   3     -43.01231341       180156.768     0.998
                                                     -2.621     0.000

   7   2p3/2 -3/2  -2   9     -35.61588286       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600409       -10086.082    -0.333
   7   2p1/2 -1/2   1   5     -36.13641344       -53018.916     0.332
   7   2p3/2  1/2  -2   3     -35.61612537        10097.908     0.332
   7   2p1/2  1/2   1   3     -36.13629479        53007.542    -0.331
   7   2p3/2  3/2  -2   3     -35.61624671        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401468       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521386        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512272        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550646        -1183.326    -0.350
   7   3p1/2 -1/2   1   5      -2.09747319        -6352.365     0.350
   7   3p3/2  1/2  -2   3      -2.03589502         1221.715     0.316
   7   3p1/2  1/2   1   3      -2.09708321         6313.751    -0.316
   7   3p3/2  3/2  -2   3      -2.03628860         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024203     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027687      2312161.866     0.990
                                                     -1.170     0.000

   8   2s1/2 -1/2  -1   7     -48.06102302      -209130.385    -0.998
   8   2s1/2  1/2  -1   3     -48.06820480       209090.402     0.998
                                                    -39.984     0.000

   8   2p3/2 -3/2  -2   9     -40.11649896       -35190.232    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836337       -11642.780    -0.340
   8   2p1/2 -1/2   1   5     -40.75383897       -61966.412     0.339
   8   2p3/2  1/2  -2   3     -40.12023851        11817.403     0.325
   8   2p1/2  1/2   1   3     -40.75200532        61798.644    -0.324
   8   2p3/2  3/2  -2   3     -40.12212459        35183.479     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423675       -29944.651    -1.000
   8   3s1/2  1/2  -1   3      -4.51107351        29962.065     1.000
                                                     17.414    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676477        -4286.086    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149863        -1246.003    -0.502
   8   3p1/2 -1/2   1   5      -2.47519272        -7753.800     0.501
   8   3p3/2  1/2  -2   4      -2.39684436         1769.103     0.126
   8   3p1/2  1/2   1   4      -2.46982191         7226.762    -0.126
   8   3p3/2  3/2  -2   3      -2.40312594         4290.025     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.636
                                      (S)           -23.740
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001536


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474540
                  INT       -0.0330474540     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002023784
                  INT       -0.0002023784     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054840
                  INT        0.0000054840     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190886317
                  INT       -0.0190886317     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010226506
                  INT       -0.0010226506     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001086459
                  INT       -0.0001086459     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391593
                  INT        0.0056391593     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040656397
                  INT       -0.0040656397     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000727818
                  INT        0.0000727818     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831746
                  INT        0.0164831746     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039652164
                  INT       -0.0039652164     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155303
                  INT       -0.0000155303     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701551
                  INT       -0.0332701551     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002703149
                  INT       -0.0002703149     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005112
                  INT        0.0000005112     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523803829
                  INT       -0.0523803829     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010434645
                  INT       -0.0010434645     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154343
                  INT        0.0000154343     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486109047
                  INT       -0.0486109047     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001699758
                  INT       -0.0001699758     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870166
                  INT       -0.0000870166     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345144309
                  INT       -0.0345144309     RAT   1.0000000000
 IT   8  spin     DNS        0.0060330466
                  INT        0.0060330466     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004693407
                  INT       -0.0004693407     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998079
 <SCF>:     TOTDOSEF    28.9748951765  TOTDOSEFX   28.9748951765

 <CHRDNS>:  TOTNOS       8.9999998079  DQ          -0.0000001921
 <CHRDNS>:  TOTDOS      28.9748951765  TOTDOSX     28.9748951765


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000019 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988993


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0083   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.80
 E_band         1.28638339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8074  -0.0128   0.03993 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8173  -0.0135   0.03981 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.18
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3506  -0.0533   0.01315  0.00076     0.39 cor    5.15
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3487  -0.0553   0.01314  0.00074    -5.21 v+c   -0.05
 E_band         2.87467947 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2656  -0.0952  -0.01729  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2726  -0.0983  -0.01726  0.00081    -7.38 v+c    2.10
 E_band         3.50521691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0083   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2727  -0.0027  -0.01270  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2897  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5138   0.0180  -0.01748 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5329   0.0165  -0.01788 -0.00055     0.64 v+c   -1.09
 E_band         2.80031223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.49 s    -23.74
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2964   4.6082    0.8131   0.2376   0.07389 -0.00351    -2.35 cor  -23.64
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6398   6.1095    0.8300   0.2418   0.07355 -0.00353    11.09 v+c  -12.54
 E_band         3.45144006 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188407 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319110807372     
 <SCF>:   QEL    21.895129660697030     
 <SCF>:   QEL    22.987733222837644     
 <SCF>:   QEL    24.065613655809635     
 <SCF>:   QEL    13.014623650495700     
 <SCF>:   QEL    21.939063065421717     
 <SCF>:   QEL    23.029490213934487     
 <SCF>:   QEL    24.109488785842256     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.5424D-07     B =  2.7789D-07
     rms-error for type  2:  V =  5.0617D-07     B =  9.2328D-07
     rms-error for type  3:  V =  1.2009D-07     B =  2.5800D-06
     rms-error for type  4:  V =  1.1894D-07     B =  1.8225D-06
     rms-error for type  5:  V =  2.6415D-07     B =  3.7579D-07
     rms-error for type  6:  V =  1.2911D-07     B =  6.6995D-07
     rms-error for type  7:  V =  2.6748D-07     B =  3.7700D-07
     rms-error for type  8:  V =  5.5033D-07     B =  6.7560D-06
     iter. 136     average:  V =  5.5033D-07     B =  6.7560D-06

     execution time for last iteration        13.386 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 136 ERR 0.550E-06 0.676E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722386      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720234       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099711       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097337        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174982        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174049        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405301        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173116         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406234         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172183         3543.832     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    -355.61973620     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972831      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037806      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13010996       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321077       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313920        -8619.156    -0.332
   2   2p1/2 -1/2   1   5     -31.68606932       -45064.573     0.331
   2   2p3/2  1/2  -2   3     -31.26306766         8611.832     0.333
   2   2p1/2  1/2   1   3     -31.68613952        45071.652    -0.332
   2   2p3/2  3/2  -2   3     -31.26299614        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828567       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750604        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638540        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612633        -1002.346    -0.319
   2   3p1/2 -1/2   1   5      -1.68396669        -5173.114     0.319
   2   3p3/2  1/2  -2   3      -1.63587004          975.712     0.347
   2   3p1/2  1/2   1   3      -1.68422341         5199.807    -0.347
   2   3p3/2  3/2  -2   3      -1.63561645         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932483     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931298      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530984      -180154.361    -0.998
   3   2s1/2  1/2  -1   3     -42.98399017       180161.598     0.998
                                                      7.236    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923851       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889112       -10109.005    -0.331
   3   2p1/2 -1/2   1   5     -36.10884118       -52997.156     0.330
   3   2p3/2  1/2  -2   3     -35.58854418        10075.169     0.334
   3   2p1/2  1/2   1   3     -36.10918094        53029.751    -0.334
   3   2p3/2  3/2  -2   3     -35.58819769        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336430       -25388.165    -1.000
   3   3s1/2  1/2  -1   3      -3.92993221        25385.923     1.000
                                                     -2.242     0.000

   3   3p3/2 -3/2  -2  14      -2.01579664        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463517        -1259.450    -0.283
   3   3p1/2 -1/2   1   5      -2.07502083        -6261.647     0.283
   3   3p3/2  1/2  -2   4      -2.01351687         1148.678     0.381
   3   3p1/2  1/2   1   4      -2.07614246         6372.933    -0.380
   3   3p3/2  3/2  -2   3      -2.01243724         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.157
                                      (S)             5.185
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001023

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358402     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355848      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045173      -209101.018    -0.998
   4   2s1/2  1/2  -1   3     -48.04759633       209116.861     0.998
                                                     15.843    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476335       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401470       -11763.785    -0.330
   4   2p1/2 -1/2   1   5     -40.73687107       -61849.405     0.328
   4   2p3/2  1/2  -2   3     -40.10326777        11694.230     0.336
   4   2p1/2  1/2   1   3     -40.73760157        61916.245    -0.335
   4   2p3/2  3/2  -2   3     -40.10252256        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202399       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48530878        29935.862     1.000
                                                     -6.802     0.000

   4   3p3/2 -3/2  -2  14      -2.38496436        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266005        -1543.759    -0.254
   4   3p1/2 -1/2   1   5      -2.45743728        -7445.614     0.254
   4   3p3/2  1/2  -2   4      -2.38049023         1337.881     0.406
   4   3p1/2  1/2   1   4      -2.45961690         7653.021    -0.405
   4   3p3/2  3/2  -2   3      -2.37843382         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.485
                                      (S)             9.528
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299801      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300460       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998264       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998554        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092839        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092921        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328546        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093004         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328462         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093087         3547.256     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    -355.64856766     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855518      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139195      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135305       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400883       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399683        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697360       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398484         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698547        45067.621    -0.332
   6   2p3/2  3/2  -2   2     -31.29397286        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213477        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837605        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833126         -993.991    -0.331
   6   3p1/2 -1/2   1   5      -1.70655851        -5199.510     0.331
   6   3p3/2  1/2  -2   3      -1.65828654          989.355     0.336
   6   3p1/2  1/2   1   3      -1.70660304         5204.111    -0.336
   6   3p3/2  3/2  -2   3      -1.65824191         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610523     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609734      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184591      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01231350       180156.768     0.998
                                                     -2.622     0.000

   7   2p3/2 -3/2  -2   9     -35.61588283       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600410       -10086.080    -0.333
   7   2p1/2 -1/2   1   5     -36.13641349       -53018.918     0.332
   7   2p3/2  1/2  -2   3     -35.61612542        10097.910     0.332
   7   2p1/2  1/2   1   3     -36.13629480        53007.540    -0.331
   7   2p3/2  3/2  -2   3     -35.61624680        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401444       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521400        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512249        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550634        -1183.320    -0.350
   7   3p1/2 -1/2   1   5      -2.09747321        -6352.371     0.350
   7   3p3/2  1/2  -2   3      -2.03589503         1221.722     0.316
   7   3p1/2  1/2   1   3      -2.09708311         6313.744    -0.316
   7   3p3/2  3/2  -2   3      -2.03628874         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024174     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027659      2312161.866     0.990
                                                     -1.171     0.000

   8   2s1/2 -1/2  -1   7     -48.06102142      -209130.392    -0.998
   8   2s1/2  1/2  -1   3     -48.06820567       209090.395     0.998
                                                    -39.997     0.000

   8   2p3/2 -3/2  -2   9     -40.11649763       -35190.234    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836267       -11642.751    -0.340
   8   2p1/2 -1/2   1   5     -40.75383893       -61966.440     0.339
   8   2p3/2  1/2  -2   3     -40.12023846        11817.434     0.325
   8   2p1/2  1/2   1   3     -40.75200465        61798.615    -0.324
   8   2p3/2  3/2  -2   3     -40.12212520        35183.478     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423366       -29944.648    -1.000
   8   3s1/2  1/2  -1   3      -4.51107622        29962.067     1.000
                                                     17.420    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676177        -4286.086    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149704        -1245.963    -0.502
   8   3p1/2 -1/2   1   5      -2.47519396        -7753.841     0.501
   8   3p3/2  1/2  -2   4      -2.39684454         1769.249     0.126
   8   3p1/2  1/2   1   4      -2.46982138         7226.615    -0.126
   8   3p3/2  3/2  -2   3      -2.40312858         4290.026     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.645
                                      (S)           -23.748
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001537


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474272
                  INT       -0.0330474272     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002024559
                  INT       -0.0002024559     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054857
                  INT        0.0000054857     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190888266
                  INT       -0.0190888266     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010229486
                  INT       -0.0010229486     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001086869
                  INT       -0.0001086869     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391165
                  INT        0.0056391165     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040670728
                  INT       -0.0040670728     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728085
                  INT        0.0000728085     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831616
                  INT        0.0164831616     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039665593
                  INT       -0.0039665593     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155272
                  INT       -0.0000155272     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701508
                  INT       -0.0332701508     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002704113
                  INT       -0.0002704113     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005105
                  INT        0.0000005105     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523803489
                  INT       -0.0523803489     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010438693
                  INT       -0.0010438693     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154394
                  INT        0.0000154394     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486108055
                  INT       -0.0486108055     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001701186
                  INT       -0.0001701186     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870438
                  INT       -0.0000870438     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345140307
                  INT       -0.0345140307     RAT   1.0000000000
 IT   8  spin     DNS        0.0060349989
                  INT        0.0060349989     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004694918
                  INT       -0.0004694918     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993645
 <SCF>:     TOTDOSEF    28.9749131807  TOTDOSEFX   28.9749131807

 <CHRDNS>:  TOTNOS       8.9999993645  DQ          -0.0000006355
 <CHRDNS>:  TOTDOS      28.9749131807  TOTDOSX     28.9749131807


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000064 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8077  -0.0128   0.03994 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8176  -0.0135   0.03982 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3507  -0.0533   0.01316  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3488  -0.0554   0.01314  0.00074    -5.21 v+c   -0.05
 E_band         2.87467955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2657  -0.0953  -0.01730  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2726  -0.0983  -0.01727  0.00081    -7.38 v+c    2.10
 E_band         3.50521701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2728  -0.0027  -0.01271  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2898  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5139   0.0180  -0.01749 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5331   0.0166  -0.01789 -0.00055     0.64 v+c   -1.09
 E_band         2.80031240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.49 s    -23.75
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2963   4.6082    0.8134   0.2377   0.07391 -0.00351    -2.35 cor  -23.64
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6397   6.1095    0.8302   0.2418   0.07357 -0.00353    11.10 v+c  -12.55
 E_band         3.45143975 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188419 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319102933564     
 <SCF>:   QEL    21.895129686288278     
 <SCF>:   QEL    22.987733204963192     
 <SCF>:   QEL    24.065613687202060     
 <SCF>:   QEL    13.014623682298735     
 <SCF>:   QEL    21.939063106729378     
 <SCF>:   QEL    23.029490218228435     
 <SCF>:   QEL    24.109488682571460     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.7109D-07     B =  2.4106D-07
     rms-error for type  2:  V =  8.5539D-07     B =  1.0981D-06
     rms-error for type  3:  V =  2.5349D-07     B =  1.8840D-06
     rms-error for type  4:  V =  5.2581D-07     B =  2.4513D-06
     rms-error for type  5:  V =  1.9273D-07     B =  4.2383D-07
     rms-error for type  6:  V =  5.0172D-07     B =  4.6573D-07
     rms-error for type  7:  V =  1.6516D-07     B =  3.1379D-07
     rms-error for type  8:  V =  6.3692D-07     B =  6.4050D-06
     iter. 137     average:  V =  8.5539D-07     B =  6.4050D-06

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 137 ERR 0.855E-06 0.641E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722386      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720235       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099711       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097337        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174983        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174049        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405301        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173116         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406234         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172183         3543.832     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    -355.61973626     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972837      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037811      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011001       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321082       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313925        -8619.156    -0.332
   2   2p1/2 -1/2   1   5     -31.68606937       -45064.573     0.331
   2   2p3/2  1/2  -2   3     -31.26306771         8611.832     0.333
   2   2p1/2  1/2   1   3     -31.68613957        45071.652    -0.332
   2   2p3/2  3/2  -2   3     -31.26299619        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828570       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750605        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638542        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612635        -1002.347    -0.319
   2   3p1/2 -1/2   1   5      -1.68396670        -5173.114     0.319
   2   3p3/2  1/2  -2   3      -1.63587005          975.712     0.347
   2   3p1/2  1/2   1   3      -1.68422343         5199.807    -0.347
   2   3p3/2  3/2  -2   3      -1.63561645         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932482     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931296      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530985      -180154.361    -0.998
   3   2s1/2  1/2  -1   3     -42.98399015       180161.598     0.998
                                                      7.236    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923851       -30275.500    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889112       -10109.005    -0.331
   3   2p1/2 -1/2   1   5     -36.10884117       -52997.155     0.330
   3   2p3/2  1/2  -2   3     -35.58854417        10075.169     0.334
   3   2p1/2  1/2   1   3     -36.10918094        53029.751    -0.334
   3   2p3/2  3/2  -2   3     -35.58819768        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336433       -25388.165    -1.000
   3   3s1/2  1/2  -1   3      -3.92993218        25385.923     1.000
                                                     -2.242     0.000

   3   3p3/2 -3/2  -2  14      -2.01579667        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463518        -1259.451    -0.283
   3   3p1/2 -1/2   1   5      -2.07502082        -6261.646     0.283
   3   3p3/2  1/2  -2   4      -2.01351686         1148.678     0.381
   3   3p1/2  1/2   1   4      -2.07614247         6372.934    -0.380
   3   3p3/2  3/2  -2   3      -2.01243722         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.157
                                      (S)             5.185
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001023

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358399     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355845      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045174      -209101.018    -0.998
   4   2s1/2  1/2  -1   3     -48.04759629       209116.861     0.998
                                                     15.843    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476334       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401468       -11763.786    -0.330
   4   2p1/2 -1/2   1   5     -40.73687105       -61849.404     0.328
   4   2p3/2  1/2  -2   3     -40.10326775        11694.230     0.336
   4   2p1/2  1/2   1   3     -40.73760156        61916.245    -0.335
   4   2p3/2  3/2  -2   3     -40.10252253        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202403       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48530873        29935.862     1.000
                                                     -6.802     0.000

   4   3p3/2 -3/2  -2  14      -2.38496440        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266006        -1543.761    -0.254
   4   3p1/2 -1/2   1   5      -2.45743727        -7445.612     0.254
   4   3p3/2  1/2  -2   4      -2.38049021         1337.880     0.406
   4   3p1/2  1/2   1   4      -2.45961691         7653.022    -0.405
   4   3p3/2  3/2  -2   3      -2.37843378         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.485
                                      (S)             9.528
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299802      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300462       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998265       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998555        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092840        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092922        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328547        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093005         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328463         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093088         3547.256     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    -355.64856769     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855520      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139197      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135307       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400885       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399685        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697362       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398486         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698549        45067.621    -0.332
   6   2p3/2  3/2  -2   2     -31.29397288        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213478        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837606        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833126         -993.991    -0.331
   6   3p1/2 -1/2   1   5      -1.70655851        -5199.510     0.331
   6   3p3/2  1/2  -2   3      -1.65828655          989.355     0.336
   6   3p1/2  1/2   1   3      -1.70660305         5204.111    -0.336
   6   3p3/2  3/2  -2   3      -1.65824191         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610522     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609733      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184591      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01231350       180156.768     0.998
                                                     -2.622     0.000

   7   2p3/2 -3/2  -2   9     -35.61588283       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600410       -10086.080    -0.333
   7   2p1/2 -1/2   1   5     -36.13641349       -53018.918     0.332
   7   2p3/2  1/2  -2   3     -35.61612542        10097.910     0.332
   7   2p1/2  1/2   1   3     -36.13629480        53007.540    -0.331
   7   2p3/2  3/2  -2   3     -35.61624680        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401443       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521401        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512248        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550634        -1183.320    -0.350
   7   3p1/2 -1/2   1   5      -2.09747321        -6352.371     0.350
   7   3p3/2  1/2  -2   3      -2.03589503         1221.722     0.316
   7   3p1/2  1/2   1   3      -2.09708311         6313.744    -0.316
   7   3p3/2  3/2  -2   3      -2.03628875         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024172     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027657      2312161.866     0.990
                                                     -1.171     0.000

   8   2s1/2 -1/2  -1   7     -48.06102135      -209130.392    -0.998
   8   2s1/2  1/2  -1   3     -48.06820571       209090.394     0.998
                                                    -39.998     0.000

   8   2p3/2 -3/2  -2   9     -40.11649757       -35190.234    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836264       -11642.750    -0.340
   8   2p1/2 -1/2   1   5     -40.75383892       -61966.441     0.339
   8   2p3/2  1/2  -2   3     -40.12023846        11817.435     0.325
   8   2p1/2  1/2   1   3     -40.75200462        61798.613    -0.324
   8   2p3/2  3/2  -2   3     -40.12212522        35183.478     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423353       -29944.647    -1.000
   8   3s1/2  1/2  -1   3      -4.51107634        29962.067     1.000
                                                     17.420    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676165        -4286.086    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149698        -1245.961    -0.502
   8   3p1/2 -1/2   1   5      -2.47519402        -7753.842     0.501
   8   3p3/2  1/2  -2   4      -2.39684455         1769.255     0.126
   8   3p1/2  1/2   1   4      -2.46982136         7226.609    -0.126
   8   3p3/2  3/2  -2   3      -2.40312870         4290.026     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.645
                                      (S)           -23.748
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001537


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474326
                  INT       -0.0330474326     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002024588
                  INT       -0.0002024588     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054858
                  INT        0.0000054858     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190888013
                  INT       -0.0190888013     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010229710
                  INT       -0.0010229710     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001086880
                  INT       -0.0001086880     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391190
                  INT        0.0056391190     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040671333
                  INT       -0.0040671333     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728096
                  INT        0.0000728096     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831388
                  INT        0.0164831388     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039666165
                  INT       -0.0039666165     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155274
                  INT       -0.0000155274     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701539
                  INT       -0.0332701539     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002704155
                  INT       -0.0002704155     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005105
                  INT        0.0000005105     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523803596
                  INT       -0.0523803596     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010438847
                  INT       -0.0010438847     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154395
                  INT        0.0000154395     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486108218
                  INT       -0.0486108218     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001701220
                  INT       -0.0001701220     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870451
                  INT       -0.0000870451     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345140388
                  INT       -0.0345140388     RAT   1.0000000000
 IT   8  spin     DNS        0.0060350885
                  INT        0.0060350885     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004694988
                  INT       -0.0004694988     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000359
 <SCF>:     TOTDOSEF    28.9749056414  TOTDOSEFX   28.9749056414

 <CHRDNS>:  TOTNOS       9.0000000359  DQ           0.0000000359
 <CHRDNS>:  TOTDOS      28.9749056414  TOTDOSX     28.9749056414


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8077  -0.0128   0.03994 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8176  -0.0135   0.03982 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562031 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3507  -0.0533   0.01316  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3488  -0.0554   0.01314  0.00074    -5.21 v+c   -0.05
 E_band         2.87467956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2657  -0.0953  -0.01730  0.00082     0.71 cor    9.48
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2726  -0.0983  -0.01727  0.00081    -7.38 v+c    2.10
 E_band         3.50521699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2728  -0.0027  -0.01271  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2898  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5139   0.0180  -0.01749 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5331   0.0166  -0.01789 -0.00055     0.64 v+c   -1.09
 E_band         2.80031240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.50 s    -23.75
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2963   4.6082    0.8134   0.2377   0.07392 -0.00351    -2.35 cor  -23.65
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6397   6.1095    0.8302   0.2419   0.07357 -0.00353    11.10 v+c  -12.55
 E_band         3.45143973 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188418 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319096696816     
 <SCF>:   QEL    21.895129697540476     
 <SCF>:   QEL    22.987733225683488     
 <SCF>:   QEL    24.065613666939658     
 <SCF>:   QEL    13.014623694868199     
 <SCF>:   QEL    21.939063101141915     
 <SCF>:   QEL    23.029490224954788     
 <SCF>:   QEL    24.109488695663899     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.1809D-07     B =  2.3729D-07
     rms-error for type  2:  V =  8.8877D-07     B =  1.0756D-06
     rms-error for type  3:  V =  9.0717D-08     B =  1.8878D-06
     rms-error for type  4:  V =  3.6901D-07     B =  2.4630D-06
     rms-error for type  5:  V =  3.7071D-08     B =  4.2894D-07
     rms-error for type  6:  V =  3.3584D-07     B =  4.7503D-07
     rms-error for type  7:  V =  1.1974D-07     B =  3.1663D-07
     rms-error for type  8:  V =  3.8632D-07     B =  6.3946D-06
     iter. 138     average:  V =  8.8877D-07     B =  6.3946D-06

     execution time for last iteration        13.385 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 138 ERR 0.889E-06 0.639E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686104
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722385      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720233       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099709       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097336        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174981        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174047        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405300        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173114         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406233         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172181         3543.832     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    -355.61973633     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972845      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037815      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011002       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321087       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313929        -8619.157    -0.332
   2   2p1/2 -1/2   1   5     -31.68606940       -45064.573     0.331
   2   2p3/2  1/2  -2   3     -31.26306774         8611.832     0.333
   2   2p1/2  1/2   1   3     -31.68613961        45071.653    -0.332
   2   2p3/2  3/2  -2   3     -31.26299621        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828575       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750601        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638548        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612637        -1002.349    -0.319
   2   3p1/2 -1/2   1   5      -1.68396670        -5173.112     0.319
   2   3p3/2  1/2  -2   3      -1.63587004          975.711     0.347
   2   3p1/2  1/2   1   3      -1.68422345         5199.809    -0.347
   2   3p3/2  3/2  -2   3      -1.63561641         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932486     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931301      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98530993      -180154.361    -0.998
   3   2s1/2  1/2  -1   3     -42.98399008       180161.598     0.998
                                                      7.237    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923858       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889115       -10109.007    -0.331
   3   2p1/2 -1/2   1   5     -36.10884116       -52997.153     0.330
   3   2p3/2  1/2  -2   3     -35.58854416        10075.167     0.334
   3   2p1/2  1/2   1   3     -36.10918097        53029.753    -0.334
   3   2p3/2  3/2  -2   3     -35.58819763        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336453       -25388.165    -1.000
   3   3s1/2  1/2  -1   3      -3.92993197        25385.923     1.000
                                                     -2.242     0.000

   3   3p3/2 -3/2  -2  14      -2.01579686        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463523        -1259.459    -0.283
   3   3p1/2 -1/2   1   5      -2.07502076        -6261.638     0.283
   3   3p3/2  1/2  -2   4      -2.01351678         1148.672     0.381
   3   3p1/2  1/2   1   4      -2.07614254         6372.939    -0.380
   3   3p3/2  3/2  -2   3      -2.01243701         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.157
                                      (S)             5.186
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001024

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358404     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355850      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045184      -209101.017    -0.998
   4   2s1/2  1/2  -1   3     -48.04759619       209116.862     0.998
                                                     15.844    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476343       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401471       -11763.788    -0.330
   4   2p1/2 -1/2   1   5     -40.73687103       -61849.402     0.328
   4   2p3/2  1/2  -2   3     -40.10326773        11694.227     0.336
   4   2p1/2  1/2   1   3     -40.73760159        61916.248    -0.335
   4   2p3/2  3/2  -2   3     -40.10252246        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202425       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48530849        29935.861     1.000
                                                     -6.803     0.000

   4   3p3/2 -3/2  -2  14      -2.38496462        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266011        -1543.770    -0.254
   4   3p1/2 -1/2   1   5      -2.45743720        -7445.603     0.254
   4   3p3/2  1/2  -2   4      -2.38049011         1337.875     0.406
   4   3p1/2  1/2   1   4      -2.45961700         7653.028    -0.405
   4   3p3/2  3/2  -2   3      -2.37843354         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.485
                                      (S)             9.528
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299802      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300461       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998264       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998554        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092839        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092922        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328547        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093005         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328462         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093087         3547.256     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    -355.64856772     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855524      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139199      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135307       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400886       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399687        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697363       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398488         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698551        45067.621    -0.332
   6   2p3/2  3/2  -2   2     -31.29397289        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213476        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837606        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833126         -993.992    -0.331
   6   3p1/2 -1/2   1   5      -1.70655851        -5199.510     0.331
   6   3p3/2  1/2  -2   3      -1.65828654          989.354     0.336
   6   3p1/2  1/2   1   3      -1.70660305         5204.112    -0.336
   6   3p3/2  3/2  -2   3      -1.65824190         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610525     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609736      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184589      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01231352       180156.768     0.998
                                                     -2.622     0.000

   7   2p3/2 -3/2  -2   9     -35.61588282       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600410       -10086.080    -0.333
   7   2p1/2 -1/2   1   5     -36.13641350       -53018.919     0.332
   7   2p3/2  1/2  -2   3     -35.61612543        10097.911     0.332
   7   2p1/2  1/2   1   3     -36.13629480        53007.539    -0.331
   7   2p3/2  3/2  -2   3     -35.61624682        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401438       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521404        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512243        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550632        -1183.319    -0.350
   7   3p1/2 -1/2   1   5      -2.09747322        -6352.373     0.350
   7   3p3/2  1/2  -2   3      -2.03589504         1221.724     0.316
   7   3p1/2  1/2   1   3      -2.09708308         6313.742    -0.316
   7   3p3/2  3/2  -2   3      -2.03628878         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.722
                                      (S)            -1.731
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024163     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027648      2312161.866     0.990
                                                     -1.171     0.000

   8   2s1/2 -1/2  -1   7     -48.06102090      -209130.394    -0.998
   8   2s1/2  1/2  -1   3     -48.06820595       209090.393     0.998
                                                    -40.002     0.000

   8   2p3/2 -3/2  -2   9     -40.11649720       -35190.234    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836244       -11642.742    -0.340
   8   2p1/2 -1/2   1   5     -40.75383891       -61966.449     0.339
   8   2p3/2  1/2  -2   3     -40.12023844        11817.444     0.325
   8   2p1/2  1/2   1   3     -40.75200443        61798.605    -0.324
   8   2p3/2  3/2  -2   3     -40.12212538        35183.478     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423266       -29944.646    -1.000
   8   3s1/2  1/2  -1   3      -4.51107710        29962.068     1.000
                                                     17.422    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676081        -4286.085    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149653        -1245.950    -0.502
   8   3p1/2 -1/2   1   5      -2.47519437        -7753.854     0.501
   8   3p3/2  1/2  -2   4      -2.39684460         1769.296     0.126
   8   3p1/2  1/2   1   4      -2.46982121         7226.568    -0.126
   8   3p3/2  3/2  -2   3      -2.40312944         4290.026     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.647
                                      (S)           -23.751
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001537


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474251
                  INT       -0.0330474251     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002024802
                  INT       -0.0002024802     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054863
                  INT        0.0000054863     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190888567
                  INT       -0.0190888567     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010230654
                  INT       -0.0010230654     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001086986
                  INT       -0.0001086986     RAT   1.0000000000
 IT   3  charge   DNS        0.0056391063
                  INT        0.0056391063     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040675253
                  INT       -0.0040675253     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728168
                  INT        0.0000728168     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831324
                  INT        0.0164831324     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039669925
                  INT       -0.0039669925     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155271
                  INT       -0.0000155271     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701528
                  INT       -0.0332701528     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002704422
                  INT       -0.0002704422     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005104
                  INT        0.0000005104     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523803513
                  INT       -0.0523803513     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010439939
                  INT       -0.0010439939     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154408
                  INT        0.0000154408     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486107944
                  INT       -0.0486107944     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001701594
                  INT       -0.0001701594     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870527
                  INT       -0.0000870527     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345139261
                  INT       -0.0345139261     RAT   1.0000000000
 IT   8  spin     DNS        0.0060356408
                  INT        0.0060356408     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004695412
                  INT       -0.0004695412     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999152
 <SCF>:     TOTDOSEF    28.9749110227  TOTDOSEFX   28.9749110227

 <CHRDNS>:  TOTNOS       8.9999999152  DQ          -0.0000000848
 <CHRDNS>:  TOTDOS      28.9749110227  TOTDOSX     28.9749110227


 *******************************************************************************

 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    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5755   2.6067   -0.8078  -0.0128   0.03995 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8177  -0.0135   0.03982 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3508  -0.0533   0.01316  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3488  -0.0554   0.01314  0.00074    -5.21 v+c   -0.05
 E_band         2.87467956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.07 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2657  -0.0953  -0.01730  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2727  -0.0983  -0.01727  0.00081    -7.38 v+c    2.10
 E_band         3.50521699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2728  -0.0027  -0.01271  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2898  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5140   0.0180  -0.01749 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5332   0.0166  -0.01789 -0.00055     0.64 v+c   -1.09
 E_band         2.80031244 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.50 s    -23.75
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2963   4.6082    0.8135   0.2377   0.07392 -0.00351    -2.35 cor  -23.65
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6397   6.1095    0.8303   0.2419   0.07358 -0.00353    11.10 v+c  -12.55
 E_band         3.45143965 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188419 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319089599785     
 <SCF>:   QEL    21.895129647565511     
 <SCF>:   QEL    22.987733205019374     
 <SCF>:   QEL    24.065613673571640     
 <SCF>:   QEL    13.014623711565838     
 <SCF>:   QEL    21.939063105447719     
 <SCF>:   QEL    23.029490239909201     
 <SCF>:   QEL    24.109488705252840     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  6.5153D-07     B =  2.1201D-07
     rms-error for type  2:  V =  5.2820D-07     B =  1.0121D-06
     rms-error for type  3:  V =  1.0920D-07     B =  1.7808D-06
     rms-error for type  4:  V =  6.6639D-07     B =  2.6410D-06
     rms-error for type  5:  V =  5.5413D-08     B =  4.6913D-07
     rms-error for type  6:  V =  1.9125D-07     B =  4.8078D-07
     rms-error for type  7:  V =  1.4218D-07     B =  3.1878D-07
     rms-error for type  8:  V =  2.5019D-07     B =  6.2731D-06
     iter. 139     average:  V =  6.6639D-07     B =  6.2731D-06

     execution time for last iteration        13.390 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 139 ERR 0.666E-06 0.627E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722384      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720232       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099709       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097335        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174980        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174047        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405299        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173113         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406232         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172180         3543.832     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    -355.61973639     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972850      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037820      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011002       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321091       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313932        -8619.157    -0.332
   2   2p1/2 -1/2   1   5     -31.68606942       -45064.572     0.331
   2   2p3/2  1/2  -2   3     -31.26306776         8611.831     0.333
   2   2p1/2  1/2   1   3     -31.68613964        45071.653    -0.332
   2   2p3/2  3/2  -2   3     -31.26299622        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828582       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750596        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638555        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612640        -1002.351    -0.319
   2   3p1/2 -1/2   1   5      -1.68396669        -5173.110     0.319
   2   3p3/2  1/2  -2   3      -1.63587003          975.709     0.347
   2   3p1/2  1/2   1   3      -1.68422348         5199.811    -0.347
   2   3p3/2  3/2  -2   3      -1.63561636         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932492     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931306      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531001      -180154.361    -0.998
   3   2s1/2  1/2  -1   3     -42.98399004       180161.599     0.998
                                                      7.238    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923865       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889119       -10109.008    -0.331
   3   2p1/2 -1/2   1   5     -36.10884117       -52997.152     0.330
   3   2p3/2  1/2  -2   3     -35.58854417        10075.165     0.334
   3   2p1/2  1/2   1   3     -36.10918101        53029.755    -0.334
   3   2p3/2  3/2  -2   3     -35.58819760        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336468       -25388.165    -1.000
   3   3s1/2  1/2  -1   3      -3.92993181        25385.923     1.000
                                                     -2.243     0.000

   3   3p3/2 -3/2  -2  14      -2.01579701        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463528        -1259.465    -0.283
   3   3p1/2 -1/2   1   5      -2.07502071        -6261.632     0.283
   3   3p3/2  1/2  -2   4      -2.01351671         1148.668     0.381
   3   3p1/2  1/2   1   4      -2.07614260         6372.944    -0.380
   3   3p3/2  3/2  -2   3      -2.01243685         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.158
                                      (S)             5.186
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001024

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358412     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355858      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045196      -209101.017    -0.998
   4   2s1/2  1/2  -1   3     -48.04759612       209116.862     0.998
                                                     15.845    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476354       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401477       -11763.791    -0.330
   4   2p1/2 -1/2   1   5     -40.73687103       -61849.400     0.328
   4   2p3/2  1/2  -2   3     -40.10326773        11694.225     0.336
   4   2p1/2  1/2   1   3     -40.73760165        61916.250    -0.335
   4   2p3/2  3/2  -2   3     -40.10252241        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202449       -29942.664    -1.000
   4   3s1/2  1/2  -1   3      -4.48530825        29935.861     1.000
                                                     -6.803     0.000

   4   3p3/2 -3/2  -2  14      -2.38496485        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266016        -1543.779    -0.254
   4   3p1/2 -1/2   1   5      -2.45743714        -7445.594     0.254
   4   3p3/2  1/2  -2   4      -2.38049002         1337.869     0.406
   4   3p1/2  1/2   1   4      -2.45961709         7653.033    -0.405
   4   3p3/2  3/2  -2   3      -2.37843331         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.486
                                      (S)             9.529
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299802      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300461       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998264       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998554        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092839        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092922        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328546        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093004         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328462         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093087         3547.256     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    -355.64856775     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855527      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139200      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135308       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400887       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399688        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697364       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398489         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698552        45067.621    -0.332
   6   2p3/2  3/2  -2   2     -31.29397290        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213476        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837606        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833126         -993.992    -0.331
   6   3p1/2 -1/2   1   5      -1.70655850        -5199.510     0.331
   6   3p3/2  1/2  -2   3      -1.65828654          989.354     0.336
   6   3p1/2  1/2   1   3      -1.70660304         5204.112    -0.336
   6   3p3/2  3/2  -2   3      -1.65824189         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610528     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609740      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184589      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01231354       180156.768     0.998
                                                     -2.622     0.000

   7   2p3/2 -3/2  -2   9     -35.61588282       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600411       -10086.079    -0.333
   7   2p1/2 -1/2   1   5     -36.13641352       -53018.919     0.332
   7   2p3/2  1/2  -2   3     -35.61612545        10097.911     0.332
   7   2p1/2  1/2   1   3     -36.13629481        53007.539    -0.331
   7   2p3/2  3/2  -2   3     -35.61624684        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401434       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521408        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512239        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550630        -1183.318    -0.350
   7   3p1/2 -1/2   1   5      -2.09747323        -6352.374     0.350
   7   3p3/2  1/2  -2   3      -2.03589505         1221.725     0.316
   7   3p1/2  1/2   1   3      -2.09708307         6313.741    -0.316
   7   3p3/2  3/2  -2   3      -2.03628881         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.723
                                      (S)            -1.732
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024159     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027644      2312161.866     0.990
                                                     -1.171     0.000

   8   2s1/2 -1/2  -1   7     -48.06102052      -209130.396    -0.998
   8   2s1/2  1/2  -1   3     -48.06820618       209090.391     0.998
                                                    -40.005     0.000

   8   2p3/2 -3/2  -2   9     -40.11649689       -35190.234    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836229       -11642.734    -0.340
   8   2p1/2 -1/2   1   5     -40.75383892       -61966.456     0.339
   8   2p3/2  1/2  -2   3     -40.12023845        11817.451     0.325
   8   2p1/2  1/2   1   3     -40.75200428        61798.598    -0.324
   8   2p3/2  3/2  -2   3     -40.12212555        35183.478     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423190       -29944.646    -1.000
   8   3s1/2  1/2  -1   3      -4.51107778        29962.069     1.000
                                                     17.423    -0.000

   8   3p3/2 -3/2  -2  14      -2.38676007        -4286.085    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149615        -1245.940    -0.502
   8   3p1/2 -1/2   1   5      -2.47519469        -7753.864     0.501
   8   3p3/2  1/2  -2   4      -2.39684465         1769.332     0.126
   8   3p1/2  1/2   1   4      -2.46982108         7226.532    -0.126
   8   3p3/2  3/2  -2   3      -2.40313011         4290.026     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.649
                                      (S)           -23.753
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001537


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474200
                  INT       -0.0330474200     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002024990
                  INT       -0.0002024990     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054867
                  INT        0.0000054867     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190888951
                  INT       -0.0190888951     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010231599
                  INT       -0.0010231599     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001087071
                  INT       -0.0001087071     RAT   1.0000000000
 IT   3  charge   DNS        0.0056390969
                  INT        0.0056390969     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040678676
                  INT       -0.0040678676     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728229
                  INT        0.0000728229     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831214
                  INT        0.0164831214     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039673277
                  INT       -0.0039673277     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155272
                  INT       -0.0000155272     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701525
                  INT       -0.0332701525     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002704658
                  INT       -0.0002704658     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005103
                  INT        0.0000005103     RAT   1.0000000002
 IT   6  charge   DNS       -0.0523803465
                  INT       -0.0523803465     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010440881
                  INT       -0.0010440881     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154418
                  INT        0.0000154418     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486107756
                  INT       -0.0486107756     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001701912
                  INT       -0.0001701912     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870594
                  INT       -0.0000870594     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345138330
                  INT       -0.0345138330     RAT   1.0000000000
 IT   8  spin     DNS        0.0060361368
                  INT        0.0060361368     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004695792
                  INT       -0.0004695792     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999823
 <SCF>:     TOTDOSEF    28.9749138449  TOTDOSEFX   28.9749138449

 <CHRDNS>:  TOTNOS       8.9999999823  DQ          -0.0000000177
 <CHRDNS>:  TOTDOS      28.9749138449  TOTDOSX     28.9749138449


 *******************************************************************************

 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    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8079  -0.0128   0.03995 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8178  -0.0135   0.03983 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562027 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3508  -0.0533   0.01316  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3488  -0.0554   0.01315  0.00074    -5.21 v+c   -0.05
 E_band         2.87467956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2657  -0.0953  -0.01730  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2727  -0.0983  -0.01727  0.00081    -7.38 v+c    2.10
 E_band         3.50521699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2728  -0.0027  -0.01271  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2899  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3594   3.5850    0.5140   0.0180  -0.01749 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5332   0.0166  -0.01789 -0.00055     0.64 v+c   -1.09
 E_band         2.80031245 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.50 s    -23.75
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2963   4.6082    0.8135   0.2378   0.07393 -0.00351    -2.35 cor  -23.65
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6397   6.1095    0.8304   0.2419   0.07359 -0.00353    11.10 v+c  -12.55
 E_band         3.45143954 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188418 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319087479668     
 <SCF>:   QEL    21.895129643665076     
 <SCF>:   QEL    22.987733200883675     
 <SCF>:   QEL    24.065613692682962     
 <SCF>:   QEL    13.014623711973476     
 <SCF>:   QEL    21.939063124361819     
 <SCF>:   QEL    23.029490231846470     
 <SCF>:   QEL    24.109488666535139     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  8.0109D-07     B =  1.8593D-07
     rms-error for type  2:  V =  5.8284D-07     B =  8.5799D-07
     rms-error for type  3:  V =  1.3371D-07     B =  1.7529D-06
     rms-error for type  4:  V =  9.2185D-07     B =  2.8197D-06
     rms-error for type  5:  V =  8.8904D-08     B =  5.3354D-07
     rms-error for type  6:  V =  3.9243D-07     B =  5.3707D-07
     rms-error for type  7:  V =  2.8720D-07     B =  3.3499D-07
     rms-error for type  8:  V =  2.8431D-07     B =  6.1335D-06
     iter. 140     average:  V =  9.2185D-07     B =  6.1335D-06

     execution time for last iteration        13.397 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 140 ERR 0.922E-06 0.613E-05 EF  0.69989  0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752911
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722386      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720234       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099710       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097335        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174981        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174047        -1182.134    -0.332
   1   2p1/2 -1/2   1   5      -3.99405299        -6004.256     0.332
   1   2p3/2  1/2  -2   3      -3.96173114         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406233         6005.966    -0.334
   1   2p3/2  3/2  -2   3      -3.96172181         3543.832     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    -355.61973647     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972859      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037828      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011009       154130.627     0.999
                                                      1.428    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321100       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313940        -8619.158    -0.332
   2   2p1/2 -1/2   1   5     -31.68606950       -45064.572     0.331
   2   2p3/2  1/2  -2   3     -31.26306783         8611.831     0.333
   2   2p1/2  1/2   1   3     -31.68613972        45071.654    -0.332
   2   2p3/2  3/2  -2   3     -31.26299629        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828589       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750595        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638561        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612644        -1002.352    -0.319
   2   3p1/2 -1/2   1   5      -1.68396670        -5173.109     0.319
   2   3p3/2  1/2  -2   3      -1.63587005          975.707     0.347
   2   3p1/2  1/2   1   3      -1.68422352         5199.812    -0.347
   2   3p3/2  3/2  -2   3      -1.63561635         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.212
                                      (S)             1.221
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000581

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932490     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931304      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531008      -180154.360    -0.998
   3   2s1/2  1/2  -1   3     -42.98398997       180161.599     0.998
                                                      7.239    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923870       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889120       -10109.010    -0.331
   3   2p1/2 -1/2   1   5     -36.10884114       -52997.150     0.330
   3   2p3/2  1/2  -2   3     -35.58854415        10075.164     0.334
   3   2p1/2  1/2   1   3     -36.10918102        53029.756    -0.334
   3   2p3/2  3/2  -2   3     -35.58819755        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336486       -25388.165    -1.000
   3   3s1/2  1/2  -1   3      -3.92993164        25385.923     1.000
                                                     -2.243     0.000

   3   3p3/2 -3/2  -2  14      -2.01579719        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463533        -1259.471    -0.283
   3   3p1/2 -1/2   1   5      -2.07502067        -6261.626     0.283
   3   3p3/2  1/2  -2   4      -2.01351665         1148.663     0.381
   3   3p1/2  1/2   1   4      -2.07614267         6372.948    -0.380
   3   3p3/2  3/2  -2   3      -2.01243669         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.158
                                      (S)             5.187
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001024

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358408     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355854      2312159.525     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045204      -209101.016    -0.998
   4   2s1/2  1/2  -1   3     -48.04759601       209116.863     0.998
                                                     15.847    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476360       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401478       -11763.793    -0.330
   4   2p1/2 -1/2   1   5     -40.73687100       -61849.397     0.328
   4   2p3/2  1/2  -2   3     -40.10326769        11694.223     0.336
   4   2p1/2  1/2   1   3     -40.73760166        61916.252    -0.335
   4   2p3/2  3/2  -2   3     -40.10252232        35187.818     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202471       -29942.665    -1.000
   4   3s1/2  1/2  -1   3      -4.48530803        29935.861     1.000
                                                     -6.804     0.000

   4   3p3/2 -3/2  -2  14      -2.38496506        -4285.016    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266022        -1543.787    -0.254
   4   3p1/2 -1/2   1   5      -2.45743709        -7445.586     0.254
   4   3p3/2  1/2  -2   4      -2.38048993         1337.864     0.406
   4   3p1/2  1/2   1   4      -2.45961718         7653.039    -0.405
   4   3p3/2  3/2  -2   3      -2.37843310         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.487
                                      (S)             9.530
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299803      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300462       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998265       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998555        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092840        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092922        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328547        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093005         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328463         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093088         3547.256     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    -355.64856778     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855529      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139203      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135310       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400890       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399691        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697367       -45066.416     0.332
   6   2p3/2  1/2  -2   3     -31.29398491         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698555        45067.621    -0.332
   6   2p3/2  3/2  -2   2     -31.29397292        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226119       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213476        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837608        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833127         -993.992    -0.331
   6   3p1/2 -1/2   1   5      -1.70655851        -5199.510     0.331
   6   3p3/2  1/2  -2   3      -1.65828654          989.354     0.336
   6   3p1/2  1/2   1   3      -1.70660306         5204.112    -0.336
   6   3p3/2  3/2  -2   3      -1.65824189         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.286
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610527     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609738      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184587      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01231356       180156.768     0.998
                                                     -2.622     0.000

   7   2p3/2 -3/2  -2   9     -35.61588281       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600410       -10086.079    -0.333
   7   2p1/2 -1/2   1   5     -36.13641352       -53018.920     0.332
   7   2p3/2  1/2  -2   3     -35.61612545        10097.912     0.332
   7   2p1/2  1/2   1   3     -36.13629480        53007.539    -0.331
   7   2p3/2  3/2  -2   3     -35.61624685        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401430       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521412        25416.157     1.000
                                                      0.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512235        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550629        -1183.316    -0.350
   7   3p1/2 -1/2   1   5      -2.09747324        -6352.375     0.350
   7   3p3/2  1/2  -2   3      -2.03589506         1221.726     0.316
   7   3p1/2  1/2   1   3      -2.09708306         6313.740    -0.316
   7   3p3/2  3/2  -2   3      -2.03628885         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.723
                                      (S)            -1.732
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024154     -2312163.036    -0.990
   8   1s1/2  1/2  -1   2    -430.22027640      2312161.866     0.990
                                                     -1.171     0.000

   8   2s1/2 -1/2  -1   7     -48.06102016      -209130.398    -0.998
   8   2s1/2  1/2  -1   3     -48.06820644       209090.389     0.998
                                                    -40.009     0.000

   8   2p3/2 -3/2  -2   9     -40.11649660       -35190.235    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836216       -11642.727    -0.340
   8   2p1/2 -1/2   1   5     -40.75383895       -61966.463     0.339
   8   2p3/2  1/2  -2   3     -40.12023848        11817.459     0.325
   8   2p1/2  1/2   1   3     -40.75200416        61798.591    -0.324
   8   2p3/2  3/2  -2   3     -40.12212575        35183.477     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49423115       -29944.645    -1.000
   8   3s1/2  1/2  -1   3      -4.51107846        29962.069     1.000
                                                     17.425    -0.000

   8   3p3/2 -3/2  -2  14      -2.38675934        -4286.085    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149576        -1245.930    -0.502
   8   3p1/2 -1/2   1   5      -2.47519501        -7753.874     0.501
   8   3p3/2  1/2  -2   4      -2.39684471         1769.368     0.126
   8   3p1/2  1/2   1   4      -2.46982096         7226.495    -0.126
   8   3p3/2  3/2  -2   3      -2.40313077         4290.026     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.651
                                      (S)           -23.755
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001537


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330474154
                  INT       -0.0330474154     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002025171
                  INT       -0.0002025171     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054871
                  INT        0.0000054871     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190889334
                  INT       -0.0190889334     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010232454
                  INT       -0.0010232454     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001087163
                  INT       -0.0001087163     RAT   1.0000000000
 IT   3  charge   DNS        0.0056390874
                  INT        0.0056390874     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040682128
                  INT       -0.0040682128     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728293
                  INT        0.0000728293     RAT   1.0000000000
 IT   4  charge   DNS        0.0164831088
                  INT        0.0164831088     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039676587
                  INT       -0.0039676587     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155273
                  INT       -0.0000155273     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701524
                  INT       -0.0332701524     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002704890
                  INT       -0.0002704890     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005102
                  INT        0.0000005102     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523803434
                  INT       -0.0523803434     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010441817
                  INT       -0.0010441817     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154429
                  INT        0.0000154429     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486107578
                  INT       -0.0486107578     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001702192
                  INT       -0.0001702192     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870662
                  INT       -0.0000870662     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345137418
                  INT       -0.0345137418     RAT   1.0000000000
 IT   8  spin     DNS        0.0060366323
                  INT        0.0060366323     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004696170
                  INT       -0.0004696170     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000896
 <SCF>:     TOTDOSEF    28.9749165713  TOTDOSEFX   28.9749165713

 <CHRDNS>:  TOTNOS       9.0000000896  DQ           0.0000000896
 <CHRDNS>:  TOTDOS      28.9749165713  TOTDOSX     28.9749165713


 *******************************************************************************

 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    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0386   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0704  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8079  -0.0128   0.03995 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8178  -0.0135   0.03983 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562023 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3508  -0.0533   0.01316  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9799   4.9877   -0.3489  -0.0554   0.01315  0.00074    -5.21 v+c   -0.05
 E_band         2.87467955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2657  -0.0953  -0.01730  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2727  -0.0983  -0.01727  0.00081    -7.38 v+c    2.10
 E_band         3.50521696 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0110  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2728  -0.0027  -0.01271  0.00008     0.03 cor    0.28
  f    0.3504   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2899  -0.0050  -0.01310  0.00009    -0.66 v+c   -0.38
 E_band         2.15843366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5141   0.0180  -0.01749 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5333   0.0166  -0.01789 -0.00055     0.64 v+c   -1.09
 E_band         2.80031247 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.50 s    -23.75
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2963   4.6082    0.8136   0.2378   0.07394 -0.00351    -2.35 cor  -23.65
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6397   6.1095    0.8305   0.2419   0.07359 -0.00353    11.10 v+c  -12.55
 E_band         3.45143942 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188415 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319097281395     
 <SCF>:   QEL    21.895129614688738     
 <SCF>:   QEL    22.987733196330957     
 <SCF>:   QEL    24.065613674335964     
 <SCF>:   QEL    13.014623712510943     
 <SCF>:   QEL    21.939063128861140     
 <SCF>:   QEL    23.029490254794833     
 <SCF>:   QEL    24.109488644288966     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328588

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  6.6907D-07     B =  1.8369D-07
     rms-error for type  2:  V =  2.5341D-07     B =  8.3161D-07
     rms-error for type  3:  V =  9.2287D-08     B =  1.6854D-06
     rms-error for type  4:  V =  7.9060D-07     B =  2.8969D-06
     rms-error for type  5:  V =  7.2168D-08     B =  5.4068D-07
     rms-error for type  6:  V =  2.8808D-07     B =  5.3132D-07
     rms-error for type  7:  V =  1.0703D-07     B =  3.3605D-07
     rms-error for type  8:  V =  3.0727D-07     B =  6.0877D-06
     iter. 141     average:  V =  7.9060D-07     B =  6.0877D-06

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 141 ERR 0.791E-06 0.609E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328588    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752910
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502655     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394945     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722388      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720235       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099710       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097335        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174982        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174048        -1182.135    -0.332
   1   2p1/2 -1/2   1   5      -3.99405299        -6004.255     0.332
   1   2p3/2  1/2  -2   3      -3.96173114         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406233         6005.967    -0.334
   1   2p3/2  3/2  -2   3      -3.96172181         3543.832     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    -355.61973671     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972882      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037851      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011019       154130.628     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321122       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313959        -8619.159    -0.332
   2   2p1/2 -1/2   1   5     -31.68606965       -45064.570     0.331
   2   2p3/2  1/2  -2   3     -31.26306799         8611.829     0.333
   2   2p1/2  1/2   1   3     -31.68613991        45071.655    -0.332
   2   2p3/2  3/2  -2   3     -31.26299641        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828614       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750585        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638585        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612656        -1002.358    -0.319
   2   3p1/2 -1/2   1   5      -1.68396671        -5173.102     0.319
   2   3p3/2  1/2  -2   3      -1.63587005          975.702     0.347
   2   3p1/2  1/2   1   3      -1.68422365         5199.818    -0.347
   2   3p3/2  3/2  -2   3      -1.63561624         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932493     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931307      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531037      -180154.359    -0.998
   3   2s1/2  1/2  -1   3     -42.98398969       180161.600     0.998
                                                      7.242    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923894       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889128       -10109.018    -0.331
   3   2p1/2 -1/2   1   5     -36.10884108       -52997.143     0.330
   3   2p3/2  1/2  -2   3     -35.58854408        10075.156     0.334
   3   2p1/2  1/2   1   3     -36.10918110        53029.763    -0.334
   3   2p3/2  3/2  -2   3     -35.58819733        30276.724     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336560       -25388.166    -1.000
   3   3s1/2  1/2  -1   3      -3.92993090        25385.922     1.000
                                                     -2.244     0.000

   3   3p3/2 -3/2  -2  14      -2.01579791        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463553        -1259.499    -0.283
   3   3p1/2 -1/2   1   5      -2.07502046        -6261.598     0.283
   3   3p3/2  1/2  -2   4      -2.01351638         1148.643     0.381
   3   3p1/2  1/2   1   4      -2.07614295         6372.969    -0.380
   3   3p3/2  3/2  -2   3      -2.01243596         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.161
                                      (S)             5.189
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001024

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358413     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355857      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045246      -209101.014    -0.998
   4   2s1/2  1/2  -1   3     -48.04759561       209116.865     0.998
                                                     15.851    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476392       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401490       -11763.803    -0.330
   4   2p1/2 -1/2   1   5     -40.73687090       -61849.388     0.328
   4   2p3/2  1/2  -2   3     -40.10326759        11694.213     0.336
   4   2p1/2  1/2   1   3     -40.73760177        61916.262    -0.335
   4   2p3/2  3/2  -2   3     -40.10252201        35187.819     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202565       -29942.666    -1.000
   4   3s1/2  1/2  -1   3      -4.48530707        29935.860     1.000
                                                     -6.806     0.000

   4   3p3/2 -3/2  -2  14      -2.38496598        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266045        -1543.824    -0.254
   4   3p1/2 -1/2   1   5      -2.45743685        -7445.549     0.254
   4   3p3/2  1/2  -2   4      -2.38048955         1337.842     0.406
   4   3p1/2  1/2   1   4      -2.45961755         7653.061    -0.406
   4   3p3/2  3/2  -2   3      -2.37843216         4283.484     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.489
                                      (S)             9.532
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299804      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300464       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998265       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998555        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092840        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092923        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328548        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093006         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328463         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093088         3547.256     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    -355.64856787     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855537      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139209      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135314       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400897       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399696        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697372       -45066.415     0.332
   6   2p3/2  1/2  -2   3     -31.29398496         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698560        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397296        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226123       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213473        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833129         -993.994    -0.331
   6   3p1/2 -1/2   1   5      -1.70655850        -5199.508     0.331
   6   3p3/2  1/2  -2   3      -1.65828653          989.353     0.336
   6   3p1/2  1/2   1   3      -1.70660307         5204.113    -0.336
   6   3p3/2  3/2  -2   3      -1.65824186         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610528     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609739      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184580      -180159.390    -0.998
   7   2s1/2  1/2  -1   3     -43.01231362       180156.767     0.998
                                                     -2.623     0.000

   7   2p3/2 -3/2  -2   9     -35.61588275       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600408       -10086.077    -0.333
   7   2p1/2 -1/2   1   5     -36.13641353       -53018.921     0.332
   7   2p3/2  1/2  -2   3     -35.61612546        10097.913     0.332
   7   2p1/2  1/2   1   3     -36.13629478        53007.537    -0.331
   7   2p3/2  3/2  -2   3     -35.61624690        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401411       -25415.243    -1.000
   7   3s1/2  1/2  -1   3      -3.95521428        25416.157     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512217        -3605.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550621        -1183.311    -0.350
   7   3p1/2 -1/2   1   5      -2.09747329        -6352.380     0.350
   7   3p3/2  1/2  -2   3      -2.03589510         1221.732     0.316
   7   3p1/2  1/2   1   3      -2.09708299         6313.734    -0.316
   7   3p3/2  3/2  -2   3      -2.03628901         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.723
                                      (S)            -1.732
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024135     -2312163.037    -0.990
   8   1s1/2  1/2  -1   2    -430.22027622      2312161.865     0.990
                                                     -1.171     0.000

   8   2s1/2 -1/2  -1   7     -48.06101858      -209130.405    -0.998
   8   2s1/2  1/2  -1   3     -48.06820750       209090.382     0.998
                                                    -40.023     0.000

   8   2p3/2 -3/2  -2   9     -40.11649531       -35190.236    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836156       -11642.696    -0.340
   8   2p1/2 -1/2   1   5     -40.75383905       -61966.493     0.339
   8   2p3/2  1/2  -2   3     -40.12023857        11817.492     0.325
   8   2p1/2  1/2   1   3     -40.75200358        61798.559    -0.324
   8   2p3/2  3/2  -2   3     -40.12212653        35183.476     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49422788       -29944.641    -1.000
   8   3s1/2  1/2  -1   3      -4.51108141        29962.072     1.000
                                                     17.431    -0.000

   8   3p3/2 -3/2  -2  14      -2.38675617        -4286.084    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149410        -1245.886    -0.502
   8   3p1/2 -1/2   1   5      -2.47519638        -7753.918     0.501
   8   3p3/2  1/2  -2   4      -2.39684494         1769.524     0.126
   8   3p1/2  1/2   1   4      -2.46982043         7226.338    -0.126
   8   3p3/2  3/2  -2   3      -2.40313364         4290.027     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.660
                                      (S)           -23.764
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001538


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473907
                  INT       -0.0330473907     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002025964
                  INT       -0.0002025964     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054890
                  INT        0.0000054890     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190891202
                  INT       -0.0190891202     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010236154
                  INT       -0.0010236154     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001087558
                  INT       -0.0001087558     RAT   1.0000000000
 IT   3  charge   DNS        0.0056390441
                  INT        0.0056390441     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040697050
                  INT       -0.0040697050     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728566
                  INT        0.0000728566     RAT   1.0000000000
 IT   4  charge   DNS        0.0164830717
                  INT        0.0164830717     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039690943
                  INT       -0.0039690943     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155275
                  INT       -0.0000155275     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701496
                  INT       -0.0332701496     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002705899
                  INT       -0.0002705899     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005099
                  INT        0.0000005099     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523803191
                  INT       -0.0523803191     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010445899
                  INT       -0.0010445899     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154478
                  INT        0.0000154478     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486106659
                  INT       -0.0486106659     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001703476
                  INT       -0.0001703476     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000870954
                  INT       -0.0000870954     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345133293
                  INT       -0.0345133293     RAT   1.0000000000
 IT   8  spin     DNS        0.0060387674
                  INT        0.0060387674     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004697801
                  INT       -0.0004697801     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000509
 <SCF>:     TOTDOSEF    28.9749333567  TOTDOSEFX   28.9749333567

 <CHRDNS>:  TOTNOS       9.0000000509  DQ           0.0000000509
 <CHRDNS>:  TOTDOS      28.9749333567  TOTDOSX     28.9749333567


 *******************************************************************************

 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    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0705  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8082  -0.0128   0.03997 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8181  -0.0135   0.03984 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562014 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3509  -0.0534   0.01316  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9800   4.9877   -0.3490  -0.0554   0.01315  0.00074    -5.21 v+c   -0.05
 E_band         2.87467955 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2658  -0.0953  -0.01730  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2728  -0.0983  -0.01727  0.00081    -7.39 v+c    2.10
 E_band         3.50521690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2729  -0.0027  -0.01271  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2900  -0.0050  -0.01311  0.00009    -0.66 v+c   -0.38
 E_band         2.15843371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5142   0.0180  -0.01750 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5334   0.0166  -0.01790 -0.00055     0.64 v+c   -1.09
 E_band         2.80031256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.50 s    -23.76
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2962   4.6082    0.8139   0.2379   0.07396 -0.00352    -2.35 cor  -23.66
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6397   6.1095    0.8307   0.2420   0.07362 -0.00354    11.11 v+c  -12.55
 E_band         3.45143896 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0188           -0.00060
 E_band         4.88188409 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319135212323     
 <SCF>:   QEL    21.895129545473583     
 <SCF>:   QEL    22.987733190701917     
 <SCF>:   QEL    24.065613638976298     
 <SCF>:   QEL    13.014623728843121     
 <SCF>:   QEL    21.939063163157400     
 <SCF>:   QEL    23.029490304886419     
 <SCF>:   QEL    24.109488506463855     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.7473D-07     B =  1.9261D-07
     rms-error for type  2:  V =  3.2905D-07     B =  6.2189D-07
     rms-error for type  3:  V =  5.3826D-08     B =  1.3858D-06
     rms-error for type  4:  V =  5.7817D-07     B =  3.3748D-06
     rms-error for type  5:  V =  1.7777D-07     B =  6.3369D-07
     rms-error for type  6:  V =  3.7041D-07     B =  5.4879D-07
     rms-error for type  7:  V =  1.9395D-07     B =  3.5369D-07
     rms-error for type  8:  V =  4.8608D-07     B =  5.7780D-06
     iter. 142     average:  V =  5.7817D-07     B =  5.7780D-06

     execution time for last iteration        13.390 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 142 ERR 0.578E-06 0.578E-05 EF  0.69989 -0.00000 D  28.975 M   0.0188  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752910
          Cr     8  24   2  p  3/2     -40.119311     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722387      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720234       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099709       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097334        23336.899     1.000
                                                     -0.009    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174981        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174047        -1182.135    -0.332
   1   2p1/2 -1/2   1   5      -3.99405299        -6004.255     0.332
   1   2p3/2  1/2  -2   3      -3.96173113         1180.422     0.334
   1   2p1/2  1/2   1   3      -3.99406232         6005.967    -0.334
   1   2p3/2  3/2  -2   3      -3.96172180         3543.832     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    -355.61973677     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972888      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037857      -154129.199    -0.999
   2   2s1/2  1/2  -1   3     -38.13011019       154130.628     0.999
                                                      1.429    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321128       -25846.354    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313963        -8619.160    -0.332
   2   2p1/2 -1/2   1   5     -31.68606968       -45064.570     0.331
   2   2p3/2  1/2  -2   3     -31.26306801         8611.828     0.333
   2   2p1/2  1/2   1   3     -31.68613995        45071.656    -0.332
   2   2p3/2  3/2  -2   3     -31.26299642        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828625       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750577        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638596        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612661        -1002.362    -0.319
   2   3p1/2 -1/2   1   5      -1.68396670        -5173.099     0.319
   2   3p3/2  1/2  -2   3      -1.63587004          975.699     0.347
   2   3p1/2  1/2   1   3      -1.68422370         5199.821    -0.347
   2   3p3/2  3/2  -2   3      -1.63561617         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.222
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932497     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931310      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531051      -180154.358    -0.998
   3   2s1/2  1/2  -1   3     -42.98398955       180161.601     0.998
                                                      7.243    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923905       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889132       -10109.021    -0.331
   3   2p1/2 -1/2   1   5     -36.10884105       -52997.140     0.330
   3   2p3/2  1/2  -2   3     -35.58854405        10075.153     0.334
   3   2p1/2  1/2   1   3     -36.10918114        53029.767    -0.334
   3   2p3/2  3/2  -2   3     -35.58819723        30276.725     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336595       -25388.166    -1.000
   3   3s1/2  1/2  -1   3      -3.92993052        25385.922     1.000
                                                     -2.244     0.000

   3   3p3/2 -3/2  -2  14      -2.01579826        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463562        -1259.513    -0.283
   3   3p1/2 -1/2   1   5      -2.07502035        -6261.584     0.283
   3   3p3/2  1/2  -2   4      -2.01351623         1148.633     0.381
   3   3p1/2  1/2   1   4      -2.07614307         6372.979    -0.380
   3   3p3/2  3/2  -2   3      -2.01243559         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.162
                                      (S)             5.190
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001024

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358417     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355861      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045266      -209101.013    -0.998
   4   2s1/2  1/2  -1   3     -48.04759540       209116.866     0.998
                                                     15.853    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476409       -35185.143    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401495       -11763.808    -0.330
   4   2p1/2 -1/2   1   5     -40.73687085       -61849.383     0.328
   4   2p3/2  1/2  -2   3     -40.10326754        11694.208     0.336
   4   2p1/2  1/2   1   3     -40.73760183        61916.267    -0.335
   4   2p3/2  3/2  -2   3     -40.10252185        35187.819     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202612       -29942.666    -1.000
   4   3s1/2  1/2  -1   3      -4.48530658        29935.859     1.000
                                                     -6.807     0.000

   4   3p3/2 -3/2  -2  14      -2.38496643        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266055        -1543.842    -0.254
   4   3p1/2 -1/2   1   5      -2.45743671        -7445.531     0.254
   4   3p3/2  1/2  -2   4      -2.38048935         1337.831     0.406
   4   3p1/2  1/2   1   4      -2.45961772         7653.072    -0.406
   4   3p3/2  3/2  -2   3      -2.37843169         4283.483     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.491
                                      (S)             9.534
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000792

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299803      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300463       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998264       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998554        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092839        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092922        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328547        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093005         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328462         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093087         3547.256     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    -355.64856788     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855538      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139209      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135313       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400897       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399696        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697372       -45066.415     0.332
   6   2p3/2  1/2  -2   3     -31.29398496         8614.672     0.333
   6   2p1/2  1/2   1   3     -31.71698560        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397296        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213470        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837613        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833128         -993.994    -0.331
   6   3p1/2 -1/2   1   5      -1.70655848        -5199.508     0.331
   6   3p3/2  1/2  -2   3      -1.65828651          989.352     0.336
   6   3p1/2  1/2   1   3      -1.70660307         5204.114    -0.336
   6   3p3/2  3/2  -2   3      -1.65824183         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610529     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609740      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184576      -180159.391    -0.998
   7   2s1/2  1/2  -1   3     -43.01231365       180156.767     0.998
                                                     -2.623     0.000

   7   2p3/2 -3/2  -2   9     -35.61588272       -30276.190    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600407       -10086.076    -0.333
   7   2p1/2 -1/2   1   5     -36.13641354       -53018.922     0.332
   7   2p3/2  1/2  -2   3     -35.61612547        10097.914     0.332
   7   2p1/2  1/2   1   3     -36.13629477        53007.536    -0.331
   7   2p3/2  3/2  -2   3     -35.61624692        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401401       -25415.242    -1.000
   7   3s1/2  1/2  -1   3      -3.95521435        25416.157     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512207        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550617        -1183.308    -0.350
   7   3p1/2 -1/2   1   5      -2.09747330        -6352.383     0.350
   7   3p3/2  1/2  -2   3      -2.03589511         1221.735     0.316
   7   3p1/2  1/2   1   3      -2.09708295         6313.731    -0.316
   7   3p3/2  3/2  -2   3      -2.03628907         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.723
                                      (S)            -1.732
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024124     -2312163.037    -0.990
   8   1s1/2  1/2  -1   2    -430.22027611      2312161.865     0.990
                                                     -1.172     0.000

   8   2s1/2 -1/2  -1   7     -48.06101778      -209130.409    -0.998
   8   2s1/2  1/2  -1   3     -48.06820801       209090.378     0.998
                                                    -40.031     0.000

   8   2p3/2 -3/2  -2   9     -40.11649466       -35190.236    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836124       -11642.680    -0.340
   8   2p1/2 -1/2   1   5     -40.75383907       -61966.508     0.339
   8   2p3/2  1/2  -2   3     -40.12023859        11817.508     0.325
   8   2p1/2  1/2   1   3     -40.75200327        61798.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12212690        35183.475     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49422625       -29944.639    -1.000
   8   3s1/2  1/2  -1   3      -4.51108286        29962.073     1.000
                                                     17.434    -0.000

   8   3p3/2 -3/2  -2  14      -2.38675460        -4286.084    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149326        -1245.865    -0.502
   8   3p1/2 -1/2   1   5      -2.47519705        -7753.939     0.502
   8   3p3/2  1/2  -2   4      -2.39684504         1769.601     0.126
   8   3p1/2  1/2   1   4      -2.46982015         7226.261    -0.126
   8   3p3/2  3/2  -2   3      -2.40313506         4290.027     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.665
                                      (S)           -23.768
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001538


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473772
                  INT       -0.0330473772     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002026357
                  INT       -0.0002026357     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054899
                  INT        0.0000054899     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190892195
                  INT       -0.0190892195     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010237984
                  INT       -0.0010237984     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001087754
                  INT       -0.0001087754     RAT   1.0000000000
 IT   3  charge   DNS        0.0056390217
                  INT        0.0056390217     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040704417
                  INT       -0.0040704417     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728700
                  INT        0.0000728700     RAT   1.0000000000
 IT   4  charge   DNS        0.0164830581
                  INT        0.0164830581     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039698051
                  INT       -0.0039698051     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155277
                  INT       -0.0000155277     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701476
                  INT       -0.0332701476     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002706397
                  INT       -0.0002706397     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005097
                  INT        0.0000005097     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523803040
                  INT       -0.0523803040     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010447912
                  INT       -0.0010447912     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154503
                  INT        0.0000154503     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486106157
                  INT       -0.0486106157     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001704107
                  INT       -0.0001704107     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000871098
                  INT       -0.0000871098     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345131193
                  INT       -0.0345131193     RAT   1.0000000000
 IT   8  spin     DNS        0.0060398244
                  INT        0.0060398244     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004698607
                  INT       -0.0004698607     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998706
 <SCF>:     TOTDOSEF    28.9749431611  TOTDOSEFX   28.9749431611

 <CHRDNS>:  TOTNOS       8.9999998706  DQ          -0.0000001294
 <CHRDNS>:  TOTDOS      28.9749431611  TOTDOSX     28.9749431611


 *******************************************************************************

 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    0.69988995


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0705  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0190  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8084  -0.0128   0.03997 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6298   3.8951   -0.8183  -0.0135   0.03985 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.57 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1332   3.5932   -0.3510  -0.0534   0.01317  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9800   4.9877   -0.3490  -0.0554   0.01315  0.00074    -5.21 v+c   -0.05
 E_band         2.87467957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.53
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2658  -0.0953  -0.01731  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2728  -0.0984  -0.01727  0.00081    -7.39 v+c    2.10
 E_band         3.50521689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0152  -0.0023   0.00091  0.00000     1.32 v+c    1.37
 E_band         1.26222354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2730  -0.0027  -0.01272  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2900  -0.0050  -0.01311  0.00009    -0.66 v+c   -0.38
 E_band         2.15843375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0131  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5143   0.0180  -0.01750 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5335   0.0166  -0.01790 -0.00055     0.64 v+c   -1.09
 E_band         2.80031262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.51 s    -23.77
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2962   4.6082    0.8140   0.2379   0.07398 -0.00352    -2.35 cor  -23.66
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6396   6.1095    0.8309   0.2420   0.07363 -0.00354    11.11 v+c  -12.56
 E_band         3.45143875 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9749   9.0000             0.0189           -0.00060
 E_band         4.88188409 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319162029048     
 <SCF>:   QEL    21.895129532412362     
 <SCF>:   QEL    22.987733186742599     
 <SCF>:   QEL    24.065613625005774     
 <SCF>:   QEL    13.014623741675644     
 <SCF>:   QEL    21.939063170769916     
 <SCF>:   QEL    23.029490321716924     
 <SCF>:   QEL    24.109488439383330     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.8879D-07     B =  2.1888D-07
     rms-error for type  2:  V =  2.9986D-07     B =  5.0334D-07
     rms-error for type  3:  V =  8.0015D-08     B =  1.2492D-06
     rms-error for type  4:  V =  4.6337D-07     B =  3.6187D-06
     rms-error for type  5:  V =  2.9557D-07     B =  6.8627D-07
     rms-error for type  6:  V =  3.6873D-07     B =  5.6507D-07
     rms-error for type  7:  V =  2.6565D-07     B =  3.6584D-07
     rms-error for type  8:  V =  5.6104D-07     B =  5.6177D-06
     iter. 143     average:  V =  5.6104D-07     B =  5.6177D-06

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 143 ERR 0.561E-06 0.562E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220259     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064613     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752910
          Cr     8  24   2  p  3/2     -40.119310     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471733
          Cr     8  24   3  p  3/2      -2.394944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722386      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720233       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099708       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097333        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174981        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174046        -1182.135    -0.332
   1   2p1/2 -1/2   1   5      -3.99405297        -6004.255     0.332
   1   2p3/2  1/2  -2   3      -3.96173112         1180.421     0.334
   1   2p1/2  1/2   1   3      -3.99406232         6005.967    -0.334
   1   2p3/2  3/2  -2   3      -3.96172178         3543.832     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    -355.61973677     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972888      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037860      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13011015       154130.628     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321131       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313964        -8619.161    -0.332
   2   2p1/2 -1/2   1   5     -31.68606967       -45064.569     0.331
   2   2p3/2  1/2  -2   3     -31.26306800         8611.827     0.333
   2   2p1/2  1/2   1   3     -31.68613996        45071.657    -0.332
   2   2p3/2  3/2  -2   3     -31.26299639        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828636       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750568        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638607        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612665        -1002.365    -0.319
   2   3p1/2 -1/2   1   5      -1.68396668        -5173.095     0.319
   2   3p3/2  1/2  -2   3      -1.63587001          975.695     0.347
   2   3p1/2  1/2   1   3      -1.68422375         5199.824    -0.347
   2   3p3/2  3/2  -2   3      -1.63561608         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.213
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932496     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931310      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531063      -180154.357    -0.998
   3   2s1/2  1/2  -1   3     -42.98398939       180161.602     0.998
                                                      7.245    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923914       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889134       -10109.025    -0.331
   3   2p1/2 -1/2   1   5     -36.10884100       -52997.136     0.330
   3   2p3/2  1/2  -2   3     -35.58854399        10075.149     0.334
   3   2p1/2  1/2   1   3     -36.10918116        53029.770    -0.334
   3   2p3/2  3/2  -2   3     -35.58819710        30276.725     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336630       -25388.166    -1.000
   3   3s1/2  1/2  -1   3      -3.92993014        25385.921     1.000
                                                     -2.245     0.000

   3   3p3/2 -3/2  -2  14      -2.01579860        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463571        -1259.526    -0.283
   3   3p1/2 -1/2   1   5      -2.07502024        -6261.571     0.283
   3   3p3/2  1/2  -2   4      -2.01351608         1148.623     0.381
   3   3p1/2  1/2   1   4      -2.07614320         6372.989    -0.380
   3   3p3/2  3/2  -2   3      -2.01243522         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.163
                                      (S)             5.191
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358418     -2312159.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20355861      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045287      -209101.012    -0.998
   4   2s1/2  1/2  -1   3     -48.04759514       209116.868     0.998
                                                     15.856    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476425       -35185.142    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401499       -11763.814    -0.330
   4   2p1/2 -1/2   1   5     -40.73687077       -61849.377     0.328
   4   2p3/2  1/2  -2   3     -40.10326746        11694.202     0.336
   4   2p1/2  1/2   1   3     -40.73760187        61916.272    -0.335
   4   2p3/2  3/2  -2   3     -40.10252165        35187.819     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202665       -29942.667    -1.000
   4   3s1/2  1/2  -1   3      -4.48530601        29935.859     1.000
                                                     -6.808     0.000

   4   3p3/2 -3/2  -2  14      -2.38496695        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266067        -1543.863    -0.254
   4   3p1/2 -1/2   1   5      -2.45743656        -7445.509     0.254
   4   3p3/2  1/2  -2   4      -2.38048911         1337.818     0.406
   4   3p1/2  1/2   1   4      -2.45961792         7653.085    -0.406
   4   3p3/2  3/2  -2   3      -2.37843113         4283.483     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.492
                                      (S)             9.535
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000793

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299801      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300460       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998262       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998552        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092837        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092920        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328545        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093003         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328460         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093085         3547.256     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    -355.64856786     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855536      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139207      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135310       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400895       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399694        -8615.902    -0.333
   6   2p1/2 -1/2   1   5     -31.71697369       -45066.415     0.332
   6   2p3/2  1/2  -2   3     -31.29398493         8614.671     0.333
   6   2p1/2  1/2   1   3     -31.71698558        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397293        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226123       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213466        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833126         -993.995    -0.331
   6   3p1/2 -1/2   1   5      -1.70655846        -5199.507     0.331
   6   3p3/2  1/2  -2   3      -1.65828649          989.351     0.336
   6   3p1/2  1/2   1   3      -1.70660305         5204.114    -0.336
   6   3p3/2  3/2  -2   3      -1.65824179         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.284
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610528     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609738      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184570      -180159.391    -0.998
   7   2s1/2  1/2  -1   3     -43.01231366       180156.767     0.998
                                                     -2.624     0.000

   7   2p3/2 -3/2  -2   9     -35.61588267       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600404       -10086.076    -0.333
   7   2p1/2 -1/2   1   5     -36.13641352       -53018.923     0.332
   7   2p3/2  1/2  -2   3     -35.61612545        10097.915     0.332
   7   2p1/2  1/2   1   3     -36.13629474        53007.535    -0.331
   7   2p3/2  3/2  -2   3     -35.61624692        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401390       -25415.242    -1.000
   7   3s1/2  1/2  -1   3      -3.95521441        25416.157     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512196        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550612        -1183.306    -0.350
   7   3p1/2 -1/2   1   5      -2.09747331        -6352.385     0.350
   7   3p3/2  1/2  -2   3      -2.03589511         1221.738     0.316
   7   3p1/2  1/2   1   3      -2.09708290         6313.728    -0.316
   7   3p3/2  3/2  -2   3      -2.03628914         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.724
                                      (S)            -1.733
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024110     -2312163.037    -0.990
   8   1s1/2  1/2  -1   2    -430.22027598      2312161.865     0.990
                                                     -1.172     0.000

   8   2s1/2 -1/2  -1   7     -48.06101692      -209130.413    -0.998
   8   2s1/2  1/2  -1   3     -48.06820856       209090.374     0.998
                                                    -40.038     0.000

   8   2p3/2 -3/2  -2   9     -40.11649395       -35190.237    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836090       -11642.664    -0.340
   8   2p1/2 -1/2   1   5     -40.75383910       -61966.524     0.339
   8   2p3/2  1/2  -2   3     -40.12023861        11817.526     0.325
   8   2p1/2  1/2   1   3     -40.75200294        61798.526    -0.324
   8   2p3/2  3/2  -2   3     -40.12212730        35183.475     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49422450       -29944.637    -1.000
   8   3s1/2  1/2  -1   3      -4.51108440        29962.075     1.000
                                                     17.437    -0.000

   8   3p3/2 -3/2  -2  14      -2.38675290        -4286.083    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149237        -1245.842    -0.502
   8   3p1/2 -1/2   1   5      -2.47519776        -7753.963     0.502
   8   3p3/2  1/2  -2   4      -2.39684515         1769.684     0.126
   8   3p1/2  1/2   1   4      -2.46981986         7226.178    -0.126
   8   3p3/2  3/2  -2   3      -2.40313657         4290.028     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.669
                                      (S)           -23.773
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001538


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473637
                  INT       -0.0330473637     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002026770
                  INT       -0.0002026770     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054909
                  INT        0.0000054909     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190893215
                  INT       -0.0190893215     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010240001
                  INT       -0.0010240001     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001087957
                  INT       -0.0001087957     RAT   1.0000000000
 IT   3  charge   DNS        0.0056389985
                  INT        0.0056389985     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040712255
                  INT       -0.0040712255     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728843
                  INT        0.0000728843     RAT   1.0000000000
 IT   4  charge   DNS        0.0164830396
                  INT        0.0164830396     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039705661
                  INT       -0.0039705661     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155285
                  INT       -0.0000155285     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701461
                  INT       -0.0332701461     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002706926
                  INT       -0.0002706926     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005095
                  INT        0.0000005095     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523802894
                  INT       -0.0523802894     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010450024
                  INT       -0.0010450024     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154529
                  INT        0.0000154529     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486105645
                  INT       -0.0486105645     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001704723
                  INT       -0.0001704723     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000871252
                  INT       -0.0000871252     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345128975
                  INT       -0.0345128975     RAT   1.0000000000
 IT   8  spin     DNS        0.0060409658
                  INT        0.0060409658     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004699473
                  INT       -0.0004699473     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997519
 <SCF>:     TOTDOSEF    28.9749524242  TOTDOSEFX   28.9749524242

 <CHRDNS>:  TOTNOS       8.9999997519  DQ          -0.0000002481
 <CHRDNS>:  TOTDOS      28.9749524242  TOTDOSX     28.9749524242


 *******************************************************************************

 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    0.69988996


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0705  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0191  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8085  -0.0128   0.03998 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6299   3.8951   -0.8184  -0.0135   0.03986 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562010 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.58 s      5.19
  p    2.3465   0.7245   -0.0072  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1333   3.5932   -0.3511  -0.0534   0.01317  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9800   4.9877   -0.3491  -0.0554   0.01316  0.00074    -5.21 v+c   -0.05
 E_band         2.87467961 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.54
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2659  -0.0953  -0.01731  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2728  -0.0984  -0.01728  0.00081    -7.39 v+c    2.10
 E_band         3.50521690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2730  -0.0027  -0.01272  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2901  -0.0050  -0.01311  0.00009    -0.66 v+c   -0.38
 E_band         2.15843379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5144   0.0180  -0.01751 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5336   0.0166  -0.01790 -0.00055     0.64 v+c   -1.09
 E_band         2.80031270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.51 s    -23.77
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2962   4.6082    0.8142   0.2380   0.07399 -0.00352    -2.36 cor  -23.67
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6396   6.1095    0.8310   0.2421   0.07365 -0.00354    11.11 v+c  -12.56
 E_band         3.45143855 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9750   9.0000             0.0189           -0.00060
 E_band         4.88188412 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319205941958     
 <SCF>:   QEL    21.895129526629727     
 <SCF>:   QEL    22.987733190192820     
 <SCF>:   QEL    24.065613608418804     
 <SCF>:   QEL    13.014623747937216     
 <SCF>:   QEL    21.939063165568310     
 <SCF>:   QEL    23.029490330888741     
 <SCF>:   QEL    24.109488368023374     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.1415D-07     B =  2.5178D-07
     rms-error for type  2:  V =  2.4690D-07     B =  3.4781D-07
     rms-error for type  3:  V =  1.3428D-07     B =  1.1668D-06
     rms-error for type  4:  V =  2.4170D-07     B =  3.8247D-06
     rms-error for type  5:  V =  3.6075D-07     B =  7.3650D-07
     rms-error for type  6:  V =  2.7793D-07     B =  6.0148D-07
     rms-error for type  7:  V =  3.0407D-07     B =  3.8179D-07
     rms-error for type  8:  V =  5.5407D-07     B =  5.4729D-06
     iter. 144     average:  V =  5.5407D-07     B =  5.4729D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 144 ERR 0.554E-06 0.547E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737235
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220258     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064612     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752910
          Cr     8  24   2  p  3/2     -40.119310     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471732
          Cr     8  24   3  p  3/2      -2.394944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722386      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720231       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099708       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097332        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174980        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174045        -1182.135    -0.332
   1   2p1/2 -1/2   1   5      -3.99405297        -6004.255     0.332
   1   2p3/2  1/2  -2   3      -3.96173111         1180.421     0.334
   1   2p1/2  1/2   1   3      -3.99406231         6005.967    -0.334
   1   2p3/2  3/2  -2   3      -3.96172177         3543.832     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    -355.61973672     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972883      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037861      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13011010       154130.628     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321130       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313962        -8619.162    -0.332
   2   2p1/2 -1/2   1   5     -31.68606963       -45064.568     0.331
   2   2p3/2  1/2  -2   3     -31.26306797         8611.827     0.333
   2   2p1/2  1/2   1   3     -31.68613994        45071.658    -0.332
   2   2p3/2  3/2  -2   3     -31.26299634        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828645       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750560        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638616        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612668        -1002.368    -0.319
   2   3p1/2 -1/2   1   5      -1.68396666        -5173.092     0.319
   2   3p3/2  1/2  -2   3      -1.63586999          975.692     0.347
   2   3p1/2  1/2   1   3      -1.68422378         5199.827    -0.347
   2   3p3/2  3/2  -2   3      -1.63561600         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.214
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932490     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931303      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531071      -180154.357    -0.998
   3   2s1/2  1/2  -1   3     -42.98398923       180161.603     0.998
                                                      7.246    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923919       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889133       -10109.028    -0.331
   3   2p1/2 -1/2   1   5     -36.10884092       -52997.133     0.330
   3   2p3/2  1/2  -2   3     -35.58854392        10075.146     0.334
   3   2p1/2  1/2   1   3     -36.10918115        53029.773    -0.334
   3   2p3/2  3/2  -2   3     -35.58819696        30276.725     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336659       -25388.166    -1.000
   3   3s1/2  1/2  -1   3      -3.92992982        25385.921     1.000
                                                     -2.245     0.000

   3   3p3/2 -3/2  -2  14      -2.01579888        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463578        -1259.538    -0.283
   3   3p1/2 -1/2   1   5      -2.07502013        -6261.559     0.283
   3   3p3/2  1/2  -2   4      -2.01351595         1148.615     0.381
   3   3p1/2  1/2   1   4      -2.07614329         6372.997    -0.380
   3   3p3/2  3/2  -2   3      -2.01243491         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.164
                                      (S)             5.192
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358410     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355853      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045303      -209101.010    -0.998
   4   2s1/2  1/2  -1   3     -48.04759488       209116.869     0.998
                                                     15.858    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476437       -35185.142    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401499       -11763.819    -0.330
   4   2p1/2 -1/2   1   5     -40.73687066       -61849.372     0.328
   4   2p3/2  1/2  -2   3     -40.10326735        11694.197     0.336
   4   2p1/2  1/2   1   3     -40.73760187        61916.277    -0.335
   4   2p3/2  3/2  -2   3     -40.10252142        35187.819     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202713       -29942.667    -1.000
   4   3s1/2  1/2  -1   3      -4.48530548        29935.858     1.000
                                                     -6.809     0.000

   4   3p3/2 -3/2  -2  14      -2.38496742        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266078        -1543.883    -0.254
   4   3p1/2 -1/2   1   5      -2.45743641        -7445.490     0.254
   4   3p3/2  1/2  -2   4      -2.38048889         1337.806     0.406
   4   3p1/2  1/2   1   4      -2.45961810         7653.097    -0.406
   4   3p3/2  3/2  -2   3      -2.37843062         4283.483     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.494
                                      (S)             9.537
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000793

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299798      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300458       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998260       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998550        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092835        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092917        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328542        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98093000         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328458         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093083         3547.256     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    -355.64856781     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855531      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139203      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135306       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400891       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399690        -8615.903    -0.333
   6   2p1/2 -1/2   1   5     -31.71697365       -45066.415     0.332
   6   2p3/2  1/2  -2   3     -31.29398489         8614.671     0.333
   6   2p1/2  1/2   1   3     -31.71698554        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397289        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226122       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213463        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833125         -993.995    -0.331
   6   3p1/2 -1/2   1   5      -1.70655843        -5199.507     0.331
   6   3p3/2  1/2  -2   3      -1.65828646          989.351     0.336
   6   3p1/2  1/2   1   3      -1.70660303         5204.115    -0.336
   6   3p3/2  3/2  -2   3      -1.65824176         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610522     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609733      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184564      -180159.391    -0.998
   7   2s1/2  1/2  -1   3     -43.01231365       180156.767     0.998
                                                     -2.624     0.000

   7   2p3/2 -3/2  -2   9     -35.61588261       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600399       -10086.075    -0.333
   7   2p1/2 -1/2   1   5     -36.13641349       -53018.924     0.332
   7   2p3/2  1/2  -2   3     -35.61612542        10097.916     0.332
   7   2p1/2  1/2   1   3     -36.13629469        53007.535    -0.331
   7   2p3/2  3/2  -2   3     -35.61624691        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401380       -25415.242    -1.000
   7   3s1/2  1/2  -1   3      -3.95521446        25416.157     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512186        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550607        -1183.303    -0.350
   7   3p1/2 -1/2   1   5      -2.09747331        -6352.388     0.350
   7   3p3/2  1/2  -2   3      -2.03589511         1221.740     0.316
   7   3p1/2  1/2   1   3      -2.09708285         6313.725    -0.316
   7   3p3/2  3/2  -2   3      -2.03628919         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.724
                                      (S)            -1.733
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024099     -2312163.037    -0.990
   8   1s1/2  1/2  -1   2    -430.22027587      2312161.865     0.990
                                                     -1.172     0.000

   8   2s1/2 -1/2  -1   7     -48.06101618      -209130.416    -0.998
   8   2s1/2  1/2  -1   3     -48.06820904       209090.371     0.998
                                                    -40.045     0.000

   8   2p3/2 -3/2  -2   9     -40.11649334       -35190.238    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836060       -11642.649    -0.340
   8   2p1/2 -1/2   1   5     -40.75383914       -61966.538     0.339
   8   2p3/2  1/2  -2   3     -40.12023864        11817.541     0.325
   8   2p1/2  1/2   1   3     -40.75200266        61798.512    -0.324
   8   2p3/2  3/2  -2   3     -40.12212765        35183.474     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49422297       -29944.636    -1.000
   8   3s1/2  1/2  -1   3      -4.51108576        29962.076     1.000
                                                     17.440    -0.000

   8   3p3/2 -3/2  -2  14      -2.38675142        -4286.083    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149158        -1245.822    -0.502
   8   3p1/2 -1/2   1   5      -2.47519838        -7753.983     0.502
   8   3p3/2  1/2  -2   4      -2.39684524         1769.756     0.126
   8   3p1/2  1/2   1   4      -2.46981960         7226.105    -0.125
   8   3p3/2  3/2  -2   3      -2.40313789         4290.028     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.673
                                      (S)           -23.777
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001538


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473530
                  INT       -0.0330473530     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002027119
                  INT       -0.0002027119     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054918
                  INT        0.0000054918     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190894067
                  INT       -0.0190894067     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010241775
                  INT       -0.0010241775     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001088134
                  INT       -0.0001088134     RAT   1.0000000000
 IT   3  charge   DNS        0.0056389787
                  INT        0.0056389787     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040719087
                  INT       -0.0040719087     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000728968
                  INT        0.0000728968     RAT   1.0000000000
 IT   4  charge   DNS        0.0164830191
                  INT        0.0164830191     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039712309
                  INT       -0.0039712309     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155298
                  INT       -0.0000155298     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701452
                  INT       -0.0332701452     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002707383
                  INT       -0.0002707383     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005095
                  INT        0.0000005095     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523802785
                  INT       -0.0523802785     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010451826
                  INT       -0.0010451826     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154552
                  INT        0.0000154552     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486105228
                  INT       -0.0486105228     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001705180
                  INT       -0.0001705180     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000871389
                  INT       -0.0000871389     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345127070
                  INT       -0.0345127070     RAT   1.0000000000
 IT   8  spin     DNS        0.0060419754
                  INT        0.0060419754     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004700233
                  INT       -0.0004700233     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997317
 <SCF>:     TOTDOSEF    28.9749593471  TOTDOSEFX   28.9749593471

 <CHRDNS>:  TOTNOS       8.9999997317  DQ          -0.0000002683
 <CHRDNS>:  TOTDOS      28.9749593471  TOTDOSX     28.9749593471


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000027 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988997


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0705  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0191  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8086  -0.0128   0.03999 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6299   3.8951   -0.8186  -0.0135   0.03987 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562010 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.58 s      5.19
  p    2.3465   0.7245   -0.0073  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1333   3.5932   -0.3511  -0.0534   0.01317  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9800   4.9877   -0.3492  -0.0554   0.01316  0.00074    -5.22 v+c   -0.05
 E_band         2.87467966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.54
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2659  -0.0954  -0.01731  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8613   6.0656    0.2729  -0.0984  -0.01728  0.00081    -7.39 v+c    2.10
 E_band         3.50521691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2731  -0.0027  -0.01272  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2901  -0.0050  -0.01311  0.00009    -0.66 v+c   -0.38
 E_band         2.15843382 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5145   0.0180  -0.01751 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5337   0.0166  -0.01791 -0.00055     0.64 v+c   -1.09
 E_band         2.80031277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.51 s    -23.78
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2962   4.6082    0.8143   0.2380   0.07401 -0.00352    -2.36 cor  -23.67
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6396   6.1095    0.8312   0.2421   0.07366 -0.00354    11.11 v+c  -12.56
 E_band         3.45143838 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9750   9.0000             0.0189           -0.00060
 E_band         4.88188416 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319254566018     
 <SCF>:   QEL    21.895129514897214     
 <SCF>:   QEL    22.987733188758089     
 <SCF>:   QEL    24.065613595006642     
 <SCF>:   QEL    13.014623738112711     
 <SCF>:   QEL    21.939063152634244     
 <SCF>:   QEL    23.029490339762294     
 <SCF>:   QEL    24.109488308302012     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  7.6530D-08     B =  2.5597D-07
     rms-error for type  2:  V =  3.1328D-07     B =  2.5003D-07
     rms-error for type  3:  V =  2.6507D-07     B =  1.1371D-06
     rms-error for type  4:  V =  9.0118D-08     B =  3.8975D-06
     rms-error for type  5:  V =  2.3419D-07     B =  7.4549D-07
     rms-error for type  6:  V =  1.2958D-07     B =  6.1995D-07
     rms-error for type  7:  V =  3.6888D-07     B =  3.8967D-07
     rms-error for type  8:  V =  4.6994D-07     B =  5.4131D-06
     iter. 145     average:  V =  4.6994D-07     B =  5.4131D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 145 ERR 0.470E-06 0.541E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109011
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648562     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161373     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035706     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220258     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064612     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752910
          Cr     8  24   2  p  3/2     -40.119310     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471732
          Cr     8  24   3  p  3/2      -2.394944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722385      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720230       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099707       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097331        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174980        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174045        -1182.135    -0.332
   1   2p1/2 -1/2   1   5      -3.99405296        -6004.255     0.332
   1   2p3/2  1/2  -2   3      -3.96173110         1180.421     0.334
   1   2p1/2  1/2   1   3      -3.99406230         6005.967    -0.334
   1   2p3/2  3/2  -2   3      -3.96172177         3543.832     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    -355.61973667     -1761355.535    -0.992
   2   1s1/2  1/2  -1   2    -355.61972878      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037861      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13011006       154130.628     0.999
                                                      1.430    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321129       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313961        -8619.162    -0.332
   2   2p1/2 -1/2   1   5     -31.68606961       -45064.567     0.331
   2   2p3/2  1/2  -2   3     -31.26306794         8611.826     0.333
   2   2p1/2  1/2   1   3     -31.68613992        45071.658    -0.332
   2   2p3/2  3/2  -2   3     -31.26299630        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828651       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750554        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638623        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612671        -1002.371    -0.319
   2   3p1/2 -1/2   1   5      -1.68396664        -5173.090     0.319
   2   3p3/2  1/2  -2   3      -1.63586997          975.690     0.347
   2   3p1/2  1/2   1   3      -1.68422381         5199.829    -0.347
   2   3p3/2  3/2  -2   3      -1.63561594         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.214
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932484     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931297      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531076      -180154.356    -0.998
   3   2s1/2  1/2  -1   3     -42.98398911       180161.603     0.998
                                                      7.247    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923922       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889131       -10109.030    -0.331
   3   2p1/2 -1/2   1   5     -36.10884086       -52997.131     0.330
   3   2p3/2  1/2  -2   3     -35.58854386        10075.144     0.334
   3   2p1/2  1/2   1   3     -36.10918113        53029.775    -0.334
   3   2p3/2  3/2  -2   3     -35.58819686        30276.725     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336680       -25388.167    -1.000
   3   3s1/2  1/2  -1   3      -3.92992959        25385.921     1.000
                                                     -2.246     0.000

   3   3p3/2 -3/2  -2  14      -2.01579909        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463583        -1259.546    -0.283
   3   3p1/2 -1/2   1   5      -2.07502006        -6261.551     0.283
   3   3p3/2  1/2  -2   4      -2.01351586         1148.609     0.381
   3   3p1/2  1/2   1   4      -2.07614336         6373.003    -0.380
   3   3p3/2  3/2  -2   3      -2.01243468         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.164
                                      (S)             5.193
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358403     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355846      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045316      -209101.009    -0.998
   4   2s1/2  1/2  -1   3     -48.04759467       209116.870     0.998
                                                     15.860    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476445       -35185.142    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401499       -11763.823    -0.330
   4   2p1/2 -1/2   1   5     -40.73687058       -61849.368     0.328
   4   2p3/2  1/2  -2   3     -40.10326726        11694.193     0.336
   4   2p1/2  1/2   1   3     -40.73760187        61916.281    -0.335
   4   2p3/2  3/2  -2   3     -40.10252125        35187.819     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202751       -29942.667    -1.000
   4   3s1/2  1/2  -1   3      -4.48530507        29935.858     1.000
                                                     -6.810     0.000

   4   3p3/2 -3/2  -2  14      -2.38496779        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266086        -1543.898    -0.254
   4   3p1/2 -1/2   1   5      -2.45743630        -7445.475     0.254
   4   3p3/2  1/2  -2   4      -2.38048872         1337.797     0.406
   4   3p1/2  1/2   1   4      -2.45961824         7653.106    -0.406
   4   3p3/2  3/2  -2   3      -2.37843023         4283.483     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.495
                                      (S)             9.538
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000793

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299796      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300456       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998258       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998548        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092833        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092916        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328541        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092999         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328456         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093081         3547.256     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    -355.64856777     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855526      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139201      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135303       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400889       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399687        -8615.903    -0.333
   6   2p1/2 -1/2   1   5     -31.71697362       -45066.415     0.332
   6   2p3/2  1/2  -2   3     -31.29398486         8614.671     0.333
   6   2p1/2  1/2   1   3     -31.71698551        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397286        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226122       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213461        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833124         -993.995    -0.331
   6   3p1/2 -1/2   1   5      -1.70655841        -5199.507     0.331
   6   3p3/2  1/2  -2   3      -1.65828645          989.351     0.336
   6   3p1/2  1/2   1   3      -1.70660302         5204.115    -0.336
   6   3p3/2  3/2  -2   3      -1.65824174         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610518     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609729      2023733.605     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184559      -180159.391    -0.998
   7   2s1/2  1/2  -1   3     -43.01231365       180156.767     0.998
                                                     -2.624     0.000

   7   2p3/2 -3/2  -2   9     -35.61588257       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600395       -10086.074    -0.333
   7   2p1/2 -1/2   1   5     -36.13641347       -53018.924     0.332
   7   2p3/2  1/2  -2   3     -35.61612540        10097.916     0.332
   7   2p1/2  1/2   1   3     -36.13629466        53007.534    -0.331
   7   2p3/2  3/2  -2   3     -35.61624690        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401372       -25415.242    -1.000
   7   3s1/2  1/2  -1   3      -3.95521451        25416.157     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512179        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550603        -1183.302    -0.350
   7   3p1/2 -1/2   1   5      -2.09747331        -6352.390     0.350
   7   3p3/2  1/2  -2   3      -2.03589512         1221.742     0.316
   7   3p1/2  1/2   1   3      -2.09708282         6313.723    -0.316
   7   3p3/2  3/2  -2   3      -2.03628923         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.724
                                      (S)            -1.733
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024090     -2312163.037    -0.990
   8   1s1/2  1/2  -1   2    -430.22027579      2312161.865     0.990
                                                     -1.172     0.000

   8   2s1/2 -1/2  -1   7     -48.06101563      -209130.419    -0.998
   8   2s1/2  1/2  -1   3     -48.06820941       209090.368     0.998
                                                    -40.050     0.000

   8   2p3/2 -3/2  -2   9     -40.11649289       -35190.238    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836039       -11642.638    -0.340
   8   2p1/2 -1/2   1   5     -40.75383916       -61966.548     0.339
   8   2p3/2  1/2  -2   3     -40.12023867        11817.553     0.325
   8   2p1/2  1/2   1   3     -40.75200246        61798.501    -0.324
   8   2p3/2  3/2  -2   3     -40.12212792        35183.474     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49422183       -29944.634    -1.000
   8   3s1/2  1/2  -1   3      -4.51108676        29962.077     1.000
                                                     17.443    -0.000

   8   3p3/2 -3/2  -2  14      -2.38675031        -4286.083    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149100        -1245.807    -0.502
   8   3p1/2 -1/2   1   5      -2.47519885        -7753.998     0.502
   8   3p3/2  1/2  -2   4      -2.39684531         1769.810     0.126
   8   3p1/2  1/2   1   4      -2.46981940         7226.051    -0.125
   8   3p3/2  3/2  -2   3      -2.40313887         4290.028     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.676
                                      (S)           -23.780
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001539


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473460
                  INT       -0.0330473460     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002027375
                  INT       -0.0002027375     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054924
                  INT        0.0000054924     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190894649
                  INT       -0.0190894649     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010243100
                  INT       -0.0010243100     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001088264
                  INT       -0.0001088264     RAT   1.0000000000
 IT   3  charge   DNS        0.0056389648
                  INT        0.0056389648     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040724157
                  INT       -0.0040724157     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000729060
                  INT        0.0000729060     RAT   1.0000000000
 IT   4  charge   DNS        0.0164830001
                  INT        0.0164830001     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039717245
                  INT       -0.0039717245     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155311
                  INT       -0.0000155311     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701450
                  INT       -0.0332701450     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002707721
                  INT       -0.0002707721     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005095
                  INT        0.0000005095     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523802724
                  INT       -0.0523802724     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010453149
                  INT       -0.0010453149     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154569
                  INT        0.0000154569     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486104950
                  INT       -0.0486104950     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001705488
                  INT       -0.0001705488     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000871492
                  INT       -0.0000871492     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345125694
                  INT       -0.0345125694     RAT   1.0000000000
 IT   8  spin     DNS        0.0060427297
                  INT        0.0060427297     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004700799
                  INT       -0.0004700799     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998203
 <SCF>:     TOTDOSEF    28.9749632105  TOTDOSEFX   28.9749632105

 <CHRDNS>:  TOTNOS       8.9999998203  DQ          -0.0000001797
 <CHRDNS>:  TOTDOS      28.9749632105  TOTDOSX     28.9749632105


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000018 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988998


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0216  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0705  -0.0000  -0.00112 -0.00002    -1.81 v+c   -1.81
 E_band         1.28638374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0191  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8087  -0.0128   0.03999 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6299   3.8951   -0.8187  -0.0135   0.03987 -0.00041    -2.90 v+c   -1.69
 E_band         2.22562009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.58 s      5.19
  p    2.3465   0.7245   -0.0073  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1333   3.5932   -0.3512  -0.0534   0.01317  0.00076     0.39 cor    5.16
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9800   4.9877   -0.3492  -0.0554   0.01316  0.00074    -5.22 v+c   -0.05
 E_band         2.87467969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.54
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2659  -0.0954  -0.01731  0.00082     0.71 cor    9.49
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8614   6.0656    0.2729  -0.0984  -0.01728  0.00081    -7.39 v+c    2.10
 E_band         3.50521692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222362 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2731  -0.0027  -0.01272  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2902  -0.0050  -0.01312  0.00009    -0.66 v+c   -0.38
 E_band         2.15843385 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5146   0.0180  -0.01751 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5338   0.0166  -0.01791 -0.00055     0.64 v+c   -1.09
 E_band         2.80031282 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.51 s    -23.78
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2962   4.6082    0.8144   0.2380   0.07401 -0.00352    -2.36 cor  -23.68
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6396   6.1095    0.8313   0.2422   0.07367 -0.00354    11.11 v+c  -12.56
 E_band         3.45143825 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9750   9.0000             0.0189           -0.00060
 E_band         4.88188418 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319281330857     
 <SCF>:   QEL    21.895129500319662     
 <SCF>:   QEL    22.987733189274071     
 <SCF>:   QEL    24.065613592050781     
 <SCF>:   QEL    13.014623734021804     
 <SCF>:   QEL    21.939063150003765     
 <SCF>:   QEL    23.029490345526366     
 <SCF>:   QEL    24.109488261710997     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4310D-07     B =  2.5022D-07
     rms-error for type  2:  V =  4.0177D-07     B =  1.9311D-07
     rms-error for type  3:  V =  3.1763D-07     B =  1.1288D-06
     rms-error for type  4:  V =  9.7239D-08     B =  3.9160D-06
     rms-error for type  5:  V =  1.9313D-07     B =  7.4088D-07
     rms-error for type  6:  V =  1.0105D-07     B =  6.2822D-07
     rms-error for type  7:  V =  3.7629D-07     B =  3.9503D-07
     rms-error for type  8:  V =  4.2429D-07     B =  5.3900D-06
     iter. 146     average:  V =  4.2429D-07     B =  5.3900D-06

     execution time for last iteration        13.382 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 146 ERR 0.424E-06 0.539E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684092
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716980
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012080     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220258     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064612     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752910
          Cr     8  24   2  p  3/2     -40.119310     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471732
          Cr     8  24   3  p  3/2      -2.394944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722383      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720228       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099706       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097330        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174979        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174044        -1182.135    -0.332
   1   2p1/2 -1/2   1   5      -3.99405294        -6004.255     0.332
   1   2p3/2  1/2  -2   3      -3.96173109         1180.421     0.334
   1   2p1/2  1/2   1   3      -3.99406229         6005.967    -0.334
   1   2p3/2  3/2  -2   3      -3.96172175         3543.832     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    -355.61973661     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972872      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037862      -154129.198    -0.999
   2   2s1/2  1/2  -1   3     -38.13011001       154130.628     0.999
                                                      1.431    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321129       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313959        -8619.163    -0.332
   2   2p1/2 -1/2   1   5     -31.68606957       -45064.567     0.331
   2   2p3/2  1/2  -2   3     -31.26306791         8611.825     0.333
   2   2p1/2  1/2   1   3     -31.68613990        45071.659    -0.332
   2   2p3/2  3/2  -2   3     -31.26299625        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828660       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750547        21220.307     1.000
                                                     -0.244     0.000

   2   3p3/2 -3/2  -2  14      -1.63638631        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612674        -1002.373    -0.319
   2   3p1/2 -1/2   1   5      -1.68396663        -5173.087     0.319
   2   3p3/2  1/2  -2   3      -1.63586996          975.688     0.347
   2   3p1/2  1/2   1   3      -1.68422384         5199.831    -0.347
   2   3p3/2  3/2  -2   3      -1.63561587         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.214
                                      (S)             1.223
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000582

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932476     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931289      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531082      -180154.355    -0.998
   3   2s1/2  1/2  -1   3     -42.98398895       180161.604     0.998
                                                      7.248    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923926       -30275.499    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889129       -10109.033    -0.331
   3   2p1/2 -1/2   1   5     -36.10884078       -52997.128     0.330
   3   2p3/2  1/2  -2   3     -35.58854378        10075.141     0.334
   3   2p1/2  1/2   1   3     -36.10918111        53029.778    -0.334
   3   2p3/2  3/2  -2   3     -35.58819672        30276.725     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336708       -25388.167    -1.000
   3   3s1/2  1/2  -1   3      -3.92992928        25385.921     1.000
                                                     -2.246     0.000

   3   3p3/2 -3/2  -2  14      -2.01579936        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463590        -1259.557    -0.283
   3   3p1/2 -1/2   1   5      -2.07501996        -6261.540     0.283
   3   3p3/2  1/2  -2   4      -2.01351573         1148.601     0.381
   3   3p1/2  1/2   1   4      -2.07614346         6373.011    -0.380
   3   3p3/2  3/2  -2   3      -2.01243438         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.165
                                      (S)             5.194
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001025

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358392     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355834      2312159.526     0.990
                                                      0.487    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045333      -209101.008    -0.998
   4   2s1/2  1/2  -1   3     -48.04759438       209116.871     0.998
                                                     15.863    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476457       -35185.142    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401499       -11763.829    -0.330
   4   2p1/2 -1/2   1   5     -40.73687045       -61849.363     0.328
   4   2p3/2  1/2  -2   3     -40.10326714        11694.188     0.336
   4   2p1/2  1/2   1   3     -40.73760186        61916.286    -0.335
   4   2p3/2  3/2  -2   3     -40.10252100        35187.820     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202803       -29942.668    -1.000
   4   3s1/2  1/2  -1   3      -4.48530452        29935.857     1.000
                                                     -6.811     0.000

   4   3p3/2 -3/2  -2  14      -2.38496829        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266098        -1543.918    -0.254
   4   3p1/2 -1/2   1   5      -2.45743615        -7445.454     0.254
   4   3p3/2  1/2  -2   4      -2.38048849         1337.785     0.406
   4   3p1/2  1/2   1   4      -2.45961844         7653.119    -0.406
   4   3p3/2  3/2  -2   3      -2.37842969         4283.483     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.496
                                      (S)             9.539
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000793

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299795      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300455       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998257       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998547        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092832        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092915        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328540        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092997         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328455         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093080         3547.256     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    -355.64856771     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855521      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139199      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135300       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400886       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399684        -8615.903    -0.333
   6   2p1/2 -1/2   1   5     -31.71697359       -45066.415     0.332
   6   2p3/2  1/2  -2   3     -31.29398483         8614.671     0.333
   6   2p1/2  1/2   1   3     -31.71698548        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397282        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213458        21258.633     1.000
                                                      0.078    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833123         -993.996    -0.331
   6   3p1/2 -1/2   1   5      -1.70655840        -5199.506     0.331
   6   3p3/2  1/2  -2   3      -1.65828643          989.350     0.336
   6   3p1/2  1/2   1   3      -1.70660301         5204.115    -0.336
   6   3p3/2  3/2  -2   3      -1.65824171         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610512     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609722      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184552      -180159.391    -0.998
   7   2s1/2  1/2  -1   3     -43.01231364       180156.766     0.998
                                                     -2.625     0.000

   7   2p3/2 -3/2  -2   9     -35.61588250       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600391       -10086.073    -0.333
   7   2p1/2 -1/2   1   5     -36.13641344       -53018.925     0.332
   7   2p3/2  1/2  -2   3     -35.61612537        10097.917     0.332
   7   2p1/2  1/2   1   3     -36.13629461        53007.533    -0.331
   7   2p3/2  3/2  -2   3     -35.61624688        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401363       -25415.242    -1.000
   7   3s1/2  1/2  -1   3      -3.95521457        25416.157     1.000
                                                      0.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512169        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550599        -1183.299    -0.350
   7   3p1/2 -1/2   1   5      -2.09747332        -6352.392     0.350
   7   3p3/2  1/2  -2   3      -2.03589512         1221.745     0.316
   7   3p1/2  1/2   1   3      -2.09708277         6313.721    -0.316
   7   3p3/2  3/2  -2   3      -2.03628929         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.724
                                      (S)            -1.733
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024077     -2312163.037    -0.990
   8   1s1/2  1/2  -1   2    -430.22027567      2312161.865     0.990
                                                     -1.172     0.000

   8   2s1/2 -1/2  -1   7     -48.06101488      -209130.422    -0.998
   8   2s1/2  1/2  -1   3     -48.06820991       209090.365     0.998
                                                    -40.057     0.000

   8   2p3/2 -3/2  -2   9     -40.11649228       -35190.239    -0.998
   8   2p3/2 -1/2  -2   4     -40.11836011       -11642.624    -0.340
   8   2p1/2 -1/2   1   5     -40.75383921       -61966.562     0.339
   8   2p3/2  1/2  -2   3     -40.12023871        11817.568     0.325
   8   2p1/2  1/2   1   3     -40.75200218        61798.486    -0.324
   8   2p3/2  3/2  -2   3     -40.12212829        35183.473     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49422029       -29944.632    -1.000
   8   3s1/2  1/2  -1   3      -4.51108814        29962.078     1.000
                                                     17.446    -0.000

   8   3p3/2 -3/2  -2  14      -2.38674881        -4286.082    -1.000
   8   3p3/2 -1/2  -2   4      -2.39149020        -1245.787    -0.502
   8   3p1/2 -1/2   1   5      -2.47519948        -7754.018     0.502
   8   3p3/2  1/2  -2   4      -2.39684541         1769.883     0.126
   8   3p1/2  1/2   1   4      -2.46981914         7225.977    -0.125
   8   3p3/2  3/2  -2   3      -2.40314021         4290.028     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.680
                                      (S)           -23.784
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001539


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473349
                  INT       -0.0330473349     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002027718
                  INT       -0.0002027718     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054933
                  INT        0.0000054933     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190895509
                  INT       -0.0190895509     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010244873
                  INT       -0.0010244873     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001088443
                  INT       -0.0001088443     RAT   1.0000000000
 IT   3  charge   DNS        0.0056389453
                  INT        0.0056389453     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040731053
                  INT       -0.0040731053     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000729186
                  INT        0.0000729186     RAT   1.0000000000
 IT   4  charge   DNS        0.0164829781
                  INT        0.0164829781     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039723958
                  INT       -0.0039723958     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155330
                  INT       -0.0000155330     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701440
                  INT       -0.0332701440     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002708179
                  INT       -0.0002708179     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005095
                  INT        0.0000005095     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523802617
                  INT       -0.0523802617     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010454935
                  INT       -0.0010454935     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154593
                  INT        0.0000154593     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486104529
                  INT       -0.0486104529     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001705878
                  INT       -0.0001705878     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000871632
                  INT       -0.0000871632     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345123771
                  INT       -0.0345123771     RAT   1.0000000000
 IT   8  spin     DNS        0.0060437589
                  INT        0.0060437589     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004701568
                  INT       -0.0004701568     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998015
 <SCF>:     TOTDOSEF    28.9749702519  TOTDOSEFX   28.9749702519

 <CHRDNS>:  TOTNOS       8.9999998015  DQ          -0.0000001985
 <CHRDNS>:  TOTDOS      28.9749702519  TOTDOSX     28.9749702519


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69988998


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0705  -0.0000  -0.00112 -0.00002    -1.82 v+c   -1.81
 E_band         1.28638378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0191  -0.0008   0.00005 -0.00005    -0.05 ns    -0.01
  d   17.5756   2.6067   -0.8089  -0.0128   0.04000 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0079   0.0006  -0.00018  0.00002   -0.01
 sum  20.6299   3.8951   -0.8188  -0.0135   0.03988 -0.00041    -2.91 v+c   -1.69
 E_band         2.22562007 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.58 s      5.19
  p    2.3465   0.7245   -0.0073  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1333   3.5932   -0.3512  -0.0534   0.01317  0.00076     0.39 cor    5.17
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9800   4.9877   -0.3493  -0.0554   0.01316  0.00074    -5.22 v+c   -0.05
 E_band         2.87467972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.08 s      9.54
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0982   4.5978    0.2660  -0.0954  -0.01732  0.00082     0.71 cor    9.50
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8614   6.0656    0.2729  -0.0984  -0.01728  0.00081    -7.39 v+c    2.10
 E_band         3.50521692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2732  -0.0027  -0.01272  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8125   3.9391    0.2902  -0.0050  -0.01312  0.00009    -0.66 v+c   -0.38
 E_band         2.15843389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5147   0.0180  -0.01751 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7219   5.0295    0.5339   0.0166  -0.01791 -0.00055     0.64 v+c   -1.09
 E_band         2.80031289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.52 s    -23.78
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2961   4.6082    0.8145   0.2381   0.07403 -0.00352    -2.36 cor  -23.68
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6396   6.1095    0.8314   0.2422   0.07368 -0.00354    11.12 v+c  -12.57
 E_band         3.45143807 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9750   9.0000             0.0189           -0.00060
 E_band         4.88188420 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319305958020     
 <SCF>:   QEL    21.895129476675855     
 <SCF>:   QEL    22.987733187927834     
 <SCF>:   QEL    24.065613592212117     
 <SCF>:   QEL    13.014623736660958     
 <SCF>:   QEL    21.939063154026986     
 <SCF>:   QEL    23.029490356926878     
 <SCF>:   QEL    24.109488199010002     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5669D-07     B =  2.3030D-07
     rms-error for type  2:  V =  5.2019D-07     B =  1.4795D-07
     rms-error for type  3:  V =  3.5110D-07     B =  1.1218D-06
     rms-error for type  4:  V =  8.4267D-08     B =  3.9001D-06
     rms-error for type  5:  V =  1.8095D-07     B =  7.1847D-07
     rms-error for type  6:  V =  9.8162D-08     B =  6.2550D-07
     rms-error for type  7:  V =  3.7165D-07     B =  4.0217D-07
     rms-error for type  8:  V =  3.6986D-07     B =  5.3856D-06
     iter. 147     average:  V =  5.2019D-07     B =  5.3856D-06

     execution time for last iteration        13.395 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 147 ERR 0.520E-06 0.539E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994058
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029319     2     2    core     -
          V      3  23   2  s  1/2     -42.984650     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203571     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049024     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103643     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980930     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706581
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616065     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220258     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064612     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752909
          Cr     8  24   2  p  3/2     -40.119310     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502654     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471732
          Cr     8  24   3  p  3/2      -2.394944     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722379      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720223       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099704       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097326        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174976        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174040        -1182.136    -0.332
   1   2p1/2 -1/2   1   5      -3.99405291        -6004.254     0.332
   1   2p3/2  1/2  -2   3      -3.96173105         1180.421     0.334
   1   2p1/2  1/2   1   3      -3.99406226         6005.968    -0.334
   1   2p3/2  3/2  -2   3      -3.96172171         3543.832     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    -355.61973647     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972858      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037865      -154129.197    -0.999
   2   2s1/2  1/2  -1   3     -38.13010990       154130.629     0.999
                                                      1.431    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321130       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313956        -8619.165    -0.332
   2   2p1/2 -1/2   1   5     -31.68606950       -45064.565     0.331
   2   2p3/2  1/2  -2   3     -31.26306784         8611.823     0.333
   2   2p1/2  1/2   1   3     -31.68613987        45071.661    -0.332
   2   2p3/2  3/2  -2   3     -31.26299615        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828683       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750529        21220.307     1.000
                                                     -0.245     0.000

   2   3p3/2 -3/2  -2  14      -1.63638654        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612683        -1002.381    -0.319
   2   3p1/2 -1/2   1   5      -1.68396659        -5173.080     0.319
   2   3p3/2  1/2  -2   3      -1.63586991          975.681     0.347
   2   3p1/2  1/2   1   3      -1.68422394         5199.838    -0.347
   2   3p3/2  3/2  -2   3      -1.63561570         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.215
                                      (S)             1.224
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000583

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932454     -2023733.192    -0.991
   3   1s1/2  1/2  -1   2    -392.02931266      2023733.383     0.991
                                                      0.191    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531101      -180154.353    -0.998
   3   2s1/2  1/2  -1   3     -42.98398854       180161.605     0.998
                                                      7.252    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923937       -30275.498    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889124       -10109.041    -0.331
   3   2p1/2 -1/2   1   5     -36.10884058       -52997.121     0.330
   3   2p3/2  1/2  -2   3     -35.58854357        10075.133     0.334
   3   2p1/2  1/2   1   3     -36.10918106        53029.785    -0.334
   3   2p3/2  3/2  -2   3     -35.58819635        30276.725     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93336783       -25388.167    -1.000
   3   3s1/2  1/2  -1   3      -3.92992846        25385.920     1.000
                                                     -2.247     0.000

   3   3p3/2 -3/2  -2  14      -2.01580010        -3599.241    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463608        -1259.586    -0.283
   3   3p1/2 -1/2   1   5      -2.07501971        -6261.510     0.283
   3   3p3/2  1/2  -2   4      -2.01351541         1148.579     0.381
   3   3p1/2  1/2   1   4      -2.07614372         6373.033    -0.380
   3   3p3/2  3/2  -2   3      -2.01243358         3598.714     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.168
                                      (S)             5.196
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001026

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358363     -2312159.038    -0.990
   4   1s1/2  1/2  -1   2    -430.20355804      2312159.526     0.990
                                                      0.488    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045379      -209101.004    -0.998
   4   2s1/2  1/2  -1   3     -48.04759362       209116.874     0.998
                                                     15.869    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476488       -35185.141    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401498       -11763.844    -0.330
   4   2p1/2 -1/2   1   5     -40.73687013       -61849.348     0.328
   4   2p3/2  1/2  -2   3     -40.10326681        11694.173     0.336
   4   2p1/2  1/2   1   3     -40.73760185        61916.300    -0.335
   4   2p3/2  3/2  -2   3     -40.10252035        35187.820     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49202943       -29942.669    -1.000
   4   3s1/2  1/2  -1   3      -4.48530302        29935.856     1.000
                                                     -6.814     0.000

   4   3p3/2 -3/2  -2  14      -2.38496966        -4285.017    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266129        -1543.974    -0.254
   4   3p1/2 -1/2   1   5      -2.45743575        -7445.398     0.254
   4   3p3/2  1/2  -2   4      -2.38048788         1337.751     0.406
   4   3p1/2  1/2   1   4      -2.45961897         7653.153    -0.406
   4   3p3/2  3/2  -2   3      -2.37842823         4283.483     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.500
                                      (S)             9.543
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000793

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299792      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300452       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998254       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998544        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092829        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092912        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328537        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092995         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328452         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093077         3547.256     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    -355.64856759     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855508      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139193      -154128.594    -0.999
   6   2s1/2  1/2  -1   2     -38.16135292       154128.746     0.999
                                                      0.152    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400879       -25845.849    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399677        -8615.903    -0.333
   6   2p1/2 -1/2   1   5     -31.71697351       -45066.414     0.332
   6   2p3/2  1/2  -2   3     -31.29398475         8614.671     0.333
   6   2p1/2  1/2   1   3     -31.71698541        45067.622    -0.332
   6   2p3/2  3/2  -2   2     -31.29397274        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213452        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833120         -993.997    -0.331
   6   3p1/2 -1/2   1   5      -1.70655835        -5199.505     0.331
   6   3p3/2  1/2  -2   3      -1.65828638          989.349     0.336
   6   3p1/2  1/2   1   3      -1.70660299         5204.117    -0.336
   6   3p3/2  3/2  -2   3      -1.65824165         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000243

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610497     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609707      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184535      -180159.391    -0.998
   7   2s1/2  1/2  -1   3     -43.01231364       180156.766     0.998
                                                     -2.626     0.000

   7   2p3/2 -3/2  -2   9     -35.61588235       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600379       -10086.071    -0.333
   7   2p1/2 -1/2   1   5     -36.13641337       -53018.927     0.332
   7   2p3/2  1/2  -2   3     -35.61612530        10097.919     0.332
   7   2p1/2  1/2   1   3     -36.13629450        53007.531    -0.331
   7   2p3/2  3/2  -2   3     -35.61624686        30275.745     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401337       -25415.242    -1.000
   7   3s1/2  1/2  -1   3      -3.95521473        25416.158     1.000
                                                      0.916    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512144        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550587        -1183.293    -0.350
   7   3p1/2 -1/2   1   5      -2.09747335        -6352.398     0.350
   7   3p3/2  1/2  -2   3      -2.03589514         1221.752     0.316
   7   3p1/2  1/2   1   3      -2.09708266         6313.713    -0.316
   7   3p3/2  3/2  -2   3      -2.03628945         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.725
                                      (S)            -1.734
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22024045     -2312163.038    -0.990
   8   1s1/2  1/2  -1   2    -430.22027536      2312161.865     0.990
                                                     -1.173     0.000

   8   2s1/2 -1/2  -1   7     -48.06101290      -209130.432    -0.998
   8   2s1/2  1/2  -1   3     -48.06821126       209090.356     0.998
                                                    -40.076     0.000

   8   2p3/2 -3/2  -2   9     -40.11649066       -35190.240    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835934       -11642.584    -0.340
   8   2p1/2 -1/2   1   5     -40.75383932       -61966.600     0.339
   8   2p3/2  1/2  -2   3     -40.12023881        11817.610     0.325
   8   2p1/2  1/2   1   3     -40.75200145        61798.446    -0.324
   8   2p3/2  3/2  -2   3     -40.12212927        35183.472     0.998
                                                      0.102     0.000

   8   3s1/2 -1/2  -1  11      -4.49421616       -29944.628    -1.000
   8   3s1/2  1/2  -1   3      -4.51109180        29962.082     1.000
                                                     17.454    -0.000

   8   3p3/2 -3/2  -2  14      -2.38674482        -4286.081    -1.000
   8   3p3/2 -1/2  -2   4      -2.39148809        -1245.733    -0.502
   8   3p1/2 -1/2   1   5      -2.47520117        -7754.073     0.502
   8   3p3/2  1/2  -2   4      -2.39684567         1770.079     0.126
   8   3p1/2  1/2   1   4      -2.46981844         7225.780    -0.125
   8   3p3/2  3/2  -2   3      -2.40314377         4290.029     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.691
                                      (S)           -23.795
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001540


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330473029
                  INT       -0.0330473029     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002028633
                  INT       -0.0002028633     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000054956
                  INT        0.0000054956     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190897909
                  INT       -0.0190897909     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010249591
                  INT       -0.0010249591     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001088919
                  INT       -0.0001088919     RAT   1.0000000000
 IT   3  charge   DNS        0.0056388924
                  INT        0.0056388924     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040749430
                  INT       -0.0040749430     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000729520
                  INT        0.0000729520     RAT   1.0000000000
 IT   4  charge   DNS        0.0164829263
                  INT        0.0164829263     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039741872
                  INT       -0.0039741872     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155382
                  INT       -0.0000155382     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701402
                  INT       -0.0332701402     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002709396
                  INT       -0.0002709396     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005095
                  INT        0.0000005095     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523802291
                  INT       -0.0523802291     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010459684
                  INT       -0.0010459684     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154657
                  INT        0.0000154657     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486103335
                  INT       -0.0486103335     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001706887
                  INT       -0.0001706887     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000872005
                  INT       -0.0000872005     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345118550
                  INT       -0.0345118550     RAT   1.0000000000
 IT   8  spin     DNS        0.0060465080
                  INT        0.0060465080     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004703620
                  INT       -0.0004703620     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995176
 <SCF>:     TOTDOSEF    28.9749919835  TOTDOSEFX   28.9749919835

 <CHRDNS>:  TOTNOS       8.9999995176  DQ          -0.0000004824
 <CHRDNS>:  TOTDOS      28.9749919835  TOTDOSX     28.9749919835


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000048 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69989000


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.79 s      0.01
  p    1.4793   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0387   0.0009  -0.00137 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0706  -0.0000  -0.00112 -0.00002    -1.82 v+c   -1.81
 E_band         1.28638389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.80 s      1.22
  p    2.5366   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5757   2.6067   -0.8092  -0.0128   0.04002 -0.00038    -0.04 cor    1.21
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6299   3.8951   -0.8192  -0.0135   0.03990 -0.00041    -2.91 v+c   -1.69
 E_band         2.22562002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.58 s      5.20
  p    2.3465   0.7245   -0.0073  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1333   3.5932   -0.3514  -0.0534   0.01318  0.00076     0.39 cor    5.17
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9801   4.9877   -0.3494  -0.0555   0.01317  0.00074    -5.22 v+c   -0.05
 E_band         2.87467981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.09 s      9.54
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0983   4.5978    0.2661  -0.0954  -0.01732  0.00082     0.71 cor    9.50
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8614   6.0656    0.2731  -0.0985  -0.01729  0.00081    -7.40 v+c    2.11
 E_band         3.50521692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3525   2.5898    0.2733  -0.0027  -0.01273  0.00008     0.03 cor    0.28
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8126   3.9391    0.2903  -0.0050  -0.01312  0.00009    -0.66 v+c   -0.38
 E_band         2.15843399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.73
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3595   3.5850    0.5149   0.0180  -0.01752 -0.00056    -0.22 cor   -1.72
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7220   5.0295    0.5341   0.0166  -0.01792 -0.00056     0.64 v+c   -1.09
 E_band         2.80031306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.52 s    -23.79
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2961   4.6082    0.8149   0.2382   0.07406 -0.00352    -2.36 cor  -23.69
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6395   6.1095    0.8318   0.2423   0.07372 -0.00354    11.12 v+c  -12.57
 E_band         3.45143756 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9750   9.0000             0.0189           -0.00060
 E_band         4.88188425 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319362473026     
 <SCF>:   QEL    21.895129434677713     
 <SCF>:   QEL    22.987733197276540     
 <SCF>:   QEL    24.065613587827595     
 <SCF>:   QEL    13.014623752697680     
 <SCF>:   QEL    21.939063170945332     
 <SCF>:   QEL    23.029490383625806     
 <SCF>:   QEL    24.109488028393187     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.9312D-08     B =  1.8353D-07
     rms-error for type  2:  V =  5.7549D-07     B =  5.5795D-08
     rms-error for type  3:  V =  2.7525D-07     B =  1.1225D-06
     rms-error for type  4:  V =  1.6349D-07     B =  3.8414D-06
     rms-error for type  5:  V =  1.5738D-07     B =  6.5831D-07
     rms-error for type  6:  V =  1.2837D-07     B =  6.2127D-07
     rms-error for type  7:  V =  3.0255D-07     B =  4.4309D-07
     rms-error for type  8:  V =  2.4539D-07     B =  5.3813D-06
     iter. 148     average:  V =  5.7549D-07     B =  5.3813D-06

     execution time for last iteration        13.384 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 148 ERR 0.575E-06 0.538E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588718     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075541
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056101     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220257     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064611     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752908
          Cr     8  24   2  p  3/2     -40.119309     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502653     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471731
          Cr     8  24   3  p  3/2      -2.394943     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722370      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720210       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099697       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097315        23336.899     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174969        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174032        -1182.137    -0.332
   1   2p1/2 -1/2   1   5      -3.99405281        -6004.253     0.332
   1   2p3/2  1/2  -2   3      -3.96173096         1180.419     0.334
   1   2p1/2  1/2   1   3      -3.99406218         6005.969    -0.334
   1   2p3/2  3/2  -2   3      -3.96172160         3543.832     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    -355.61973619     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972829      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037883      -154129.196    -0.999
   2   2s1/2  1/2  -1   3     -38.13010965       154130.629     0.999
                                                      1.434    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321141       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313955        -8619.171    -0.332
   2   2p1/2 -1/2   1   5     -31.68606938       -45064.559     0.331
   2   2p3/2  1/2  -2   3     -31.26306772         8611.818     0.333
   2   2p1/2  1/2   1   3     -31.68613986        45071.666    -0.332
   2   2p3/2  3/2  -2   3     -31.26299591        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828757       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750476        21220.306     1.000
                                                     -0.245     0.000

   2   3p3/2 -3/2  -2  14      -1.63638728        -2966.192    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612714        -1002.403    -0.319
   2   3p1/2 -1/2   1   5      -1.68396650        -5173.057     0.319
   2   3p3/2  1/2  -2   3      -1.63586980          975.661     0.347
   2   3p1/2  1/2   1   3      -1.68422427         5199.859    -0.347
   2   3p3/2  3/2  -2   3      -1.63561518         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.217
                                      (S)             1.226
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000584

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932398     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931209      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531166      -180154.348    -0.998
   3   2s1/2  1/2  -1   3     -42.98398728       180161.610     0.998
                                                      7.262    -0.000

   3   2p3/2 -3/2  -2   9     -35.58923979       -30275.497    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889116       -10109.065    -0.331
   3   2p1/2 -1/2   1   5     -36.10884000       -52997.097     0.330
   3   2p3/2  1/2  -2   3     -35.58854298        10075.109     0.334
   3   2p1/2  1/2   1   3     -36.10918097        53029.808    -0.334
   3   2p3/2  3/2  -2   3     -35.58819527        30276.726     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337020       -25388.168    -1.000
   3   3s1/2  1/2  -1   3      -3.92992588        25385.918     1.000
                                                     -2.250     0.000

   3   3p3/2 -3/2  -2  14      -2.01580242        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463667        -1259.679    -0.283
   3   3p1/2 -1/2   1   5      -2.07501893        -6261.417     0.283
   3   3p3/2  1/2  -2   4      -2.01351439         1148.512     0.381
   3   3p1/2  1/2   1   4      -2.07614455         6373.100    -0.381
   3   3p3/2  3/2  -2   3      -2.01243106         3598.713     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.175
                                      (S)             5.203
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001027

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358288     -2312159.037    -0.990
   4   1s1/2  1/2  -1   2    -430.20355726      2312159.525     0.990
                                                      0.488    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045527      -209100.993    -0.998
   4   2s1/2  1/2  -1   3     -48.04759132       209116.884     0.998
                                                     15.890    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476592       -35185.139    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401502       -11763.890    -0.330
   4   2p1/2 -1/2   1   5     -40.73686920       -61849.303     0.328
   4   2p3/2  1/2  -2   3     -40.10326586        11694.127     0.336
   4   2p1/2  1/2   1   3     -40.73760189        61916.344    -0.335
   4   2p3/2  3/2  -2   3     -40.10251842        35187.822     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49203376       -29942.673    -1.000
   4   3s1/2  1/2  -1   3      -4.48529843        29935.851     1.000
                                                     -6.822     0.000

   4   3p3/2 -3/2  -2  14      -2.38497388        -4285.018    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266227        -1544.145    -0.254
   4   3p1/2 -1/2   1   5      -2.45743451        -7445.225     0.254
   4   3p3/2  1/2  -2   4      -2.38048599         1337.647     0.406
   4   3p1/2  1/2   1   4      -2.45962062         7653.257    -0.406
   4   3p3/2  3/2  -2   3      -2.37842377         4283.482     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.513
                                      (S)             9.556
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000794

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299784      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300444       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998246       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998536        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092821        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092904        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328529        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092987         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328444         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093069         3547.256     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    -355.64856727     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855474      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139179      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135272       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400863       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399660        -8615.904    -0.333
   6   2p1/2 -1/2   1   5     -31.71697331       -45066.413     0.332
   6   2p3/2  1/2  -2   3     -31.29398456         8614.670     0.333
   6   2p1/2  1/2   1   3     -31.71698523        45067.623    -0.332
   6   2p3/2  3/2  -2   2     -31.29397252        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226122       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213432        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833114         -994.001    -0.331
   6   3p1/2 -1/2   1   5      -1.70655822        -5199.501     0.331
   6   3p3/2  1/2  -2   3      -1.65828625          989.346     0.336
   6   3p1/2  1/2   1   3      -1.70660293         5204.120    -0.336
   6   3p3/2  3/2  -2   3      -1.65824144         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.287
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610457     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609666      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184486      -180159.393    -0.998
   7   2s1/2  1/2  -1   3     -43.01231367       180156.764     0.998
                                                     -2.629     0.000

   7   2p3/2 -3/2  -2   9     -35.61588189       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600347       -10086.065    -0.333
   7   2p1/2 -1/2   1   5     -36.13641318       -53018.933     0.332
   7   2p3/2  1/2  -2   3     -35.61612511        10097.926     0.332
   7   2p1/2  1/2   1   3     -36.13629417        53007.525    -0.331
   7   2p3/2  3/2  -2   3     -35.61624681        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401256       -25415.241    -1.000
   7   3s1/2  1/2  -1   3      -3.95521527        25416.158     1.000
                                                      0.917    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512066        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550551        -1183.273    -0.350
   7   3p1/2 -1/2   1   5      -2.09747345        -6352.419     0.350
   7   3p3/2  1/2  -2   3      -2.03589522         1221.775     0.316
   7   3p1/2  1/2   1   3      -2.09708232         6313.691    -0.316
   7   3p3/2  3/2  -2   3      -2.03628997         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.727
                                      (S)            -1.736
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000224

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023945     -2312163.038    -0.990
   8   1s1/2  1/2  -1   2    -430.22027441      2312161.864     0.990
                                                     -1.175     0.000

   8   2s1/2 -1/2  -1   7     -48.06100674      -209130.460    -0.998
   8   2s1/2  1/2  -1   3     -48.06821543       209090.327     0.998
                                                    -40.133     0.000

   8   2p3/2 -3/2  -2   9     -40.11648562       -35190.245    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835697       -11642.462    -0.340
   8   2p1/2 -1/2   1   5     -40.75383968       -61966.718     0.339
   8   2p3/2  1/2  -2   3     -40.12023914        11817.739     0.325
   8   2p1/2  1/2   1   3     -40.75199917        61798.322    -0.324
   8   2p3/2  3/2  -2   3     -40.12213232        35183.467     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49420334       -29944.613    -1.000
   8   3s1/2  1/2  -1   3      -4.51110321        29962.092     1.000
                                                     17.479    -0.000

   8   3p3/2 -3/2  -2  14      -2.38673239        -4286.078    -1.000
   8   3p3/2 -1/2  -2   4      -2.39148151        -1245.564    -0.502
   8   3p1/2 -1/2   1   5      -2.47520644        -7754.243     0.502
   8   3p3/2  1/2  -2   4      -2.39684648         1770.687     0.125
   8   3p1/2  1/2   1   4      -2.46981629         7225.169    -0.125
   8   3p3/2  3/2  -2   3      -2.40315489         4290.032     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.725
                                      (S)           -23.829
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001542


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330472033
                  INT       -0.0330472033     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002031494
                  INT       -0.0002031494     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055029
                  INT        0.0000055029     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190905370
                  INT       -0.0190905370     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010264214
                  INT       -0.0010264214     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001090409
                  INT       -0.0001090409     RAT   1.0000000000
 IT   3  charge   DNS        0.0056387273
                  INT        0.0056387273     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040806699
                  INT       -0.0040806699     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000730565
                  INT        0.0000730565     RAT   1.0000000000
 IT   4  charge   DNS        0.0164827662
                  INT        0.0164827662     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039797636
                  INT       -0.0039797636     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155535
                  INT       -0.0000155535     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701281
                  INT       -0.0332701281     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002713194
                  INT       -0.0002713194     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005094
                  INT        0.0000005094     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523801279
                  INT       -0.0523801279     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010474535
                  INT       -0.0010474535     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154859
                  INT        0.0000154859     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486099618
                  INT       -0.0486099618     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001710124
                  INT       -0.0001710124     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000873165
                  INT       -0.0000873165     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345102290
                  INT       -0.0345102290     RAT   1.0000000000
 IT   8  spin     DNS        0.0060550474
                  INT        0.0060550474     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004710000
                  INT       -0.0004710000     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986748
 <SCF>:     TOTDOSEF    28.9750598568  TOTDOSEFX   28.9750598568

 <CHRDNS>:  TOTNOS       8.9999986748  DQ          -0.0000013252
 <CHRDNS>:  TOTDOS      28.9750598568  TOTDOSX     28.9750598568


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000133 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69989005


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4793   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0388   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0707  -0.0000  -0.00112 -0.00002    -1.82 v+c   -1.81
 E_band         1.28638421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.81 s      1.23
  p    2.5367   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5758   2.6067   -0.8104  -0.0128   0.04007 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6300   3.8951   -0.8203  -0.0136   0.03995 -0.00041    -2.91 v+c   -1.69
 E_band         2.22561988 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.59 s      5.20
  p    2.3465   0.7245   -0.0073  -0.0016   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1334   3.5932   -0.3519  -0.0535   0.01320  0.00077     0.39 cor    5.17
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9802   4.9877   -0.3499  -0.0556   0.01319  0.00075    -5.23 v+c   -0.05
 E_band         2.87468006 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.10 s      9.56
  p    2.2760   0.7668   -0.0021  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0983   4.5978    0.2664  -0.0956  -0.01735  0.00082     0.71 cor    9.51
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8615   6.0656    0.2734  -0.0986  -0.01731  0.00081    -7.41 v+c    2.11
 E_band         3.50521688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0218  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00046  0.00001     0.03 ns    -0.00
  d   11.3526   2.5898    0.2737  -0.0027  -0.01275  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8126   3.9391    0.2907  -0.0050  -0.01314  0.00009    -0.66 v+c   -0.38
 E_band         2.15843429 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3596   3.5850    0.5156   0.0181  -0.01754 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7220   5.0295    0.5348   0.0166  -0.01794 -0.00056     0.64 v+c   -1.09
 E_band         2.80031359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.54 s    -23.83
  p    1.8035   0.8184    0.0105   0.0022  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2959   4.6082    0.8160   0.2385   0.07417 -0.00353    -2.36 cor  -23.73
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6393   6.1095    0.8329   0.2427   0.07383 -0.00355    11.14 v+c  -12.59
 E_band         3.45143598 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9751   9.0000             0.0189           -0.00060
 E_band         4.88188435 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319540060432     
 <SCF>:   QEL    21.895129326966149     
 <SCF>:   QEL    22.987733227478376     
 <SCF>:   QEL    24.065613537211444     
 <SCF>:   QEL    13.014623798580107     
 <SCF>:   QEL    21.939063227226544     
 <SCF>:   QEL    23.029490479797431     
 <SCF>:   QEL    24.109487507053835     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328589

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1395D-07     B =  1.5559D-07
     rms-error for type  2:  V =  4.7645D-07     B =  3.8224D-07
     rms-error for type  3:  V =  6.5522D-08     B =  1.0309D-06
     rms-error for type  4:  V =  1.4383D-07     B =  3.8088D-06
     rms-error for type  5:  V =  2.7404D-07     B =  5.1473D-07
     rms-error for type  6:  V =  3.1323D-07     B =  5.9901D-07
     rms-error for type  7:  V =  2.2494D-07     B =  6.6074D-07
     rms-error for type  8:  V =  8.0505D-08     B =  5.2923D-06
     iter. 149     average:  V =  4.7645D-07     B =  5.2923D-06

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 149 ERR 0.476E-06 0.529E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328589    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737234
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293991     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136354
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220256     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064610     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752908
          Cr     8  24   2  p  3/2     -40.119308     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502653     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471731
          Cr     8  24   3  p  3/2      -2.394943     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722365      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720204       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099693       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097309        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174966        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174028        -1182.138    -0.332
   1   2p1/2 -1/2   1   5      -3.99405276        -6004.252     0.332
   1   2p3/2  1/2  -2   3      -3.96173090         1180.418     0.334
   1   2p1/2  1/2   1   3      -3.99406213         6005.970    -0.334
   1   2p3/2  3/2  -2   3      -3.96172153         3543.832     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    -355.61973613     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972822      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037898      -154129.195    -0.999
   2   2s1/2  1/2  -1   3     -38.13010956       154130.630     0.999
                                                      1.435    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321153       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313961        -8619.174    -0.332
   2   2p1/2 -1/2   1   5     -31.68606937       -45064.555     0.331
   2   2p3/2  1/2  -2   3     -31.26306771         8611.814     0.333
   2   2p1/2  1/2   1   3     -31.68613992        45071.669    -0.332
   2   2p3/2  3/2  -2   3     -31.26299584        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828800       -21220.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36750450        21220.306     1.000
                                                     -0.245     0.000

   2   3p3/2 -3/2  -2  14      -1.63638769        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612733        -1002.416    -0.319
   2   3p1/2 -1/2   1   5      -1.68396647        -5173.045     0.319
   2   3p3/2  1/2  -2   3      -1.63586976          975.649     0.347
   2   3p1/2  1/2   1   3      -1.68422446         5199.870    -0.347
   2   3p3/2  3/2  -2   3      -1.63561492         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.218
                                      (S)             1.227
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000584

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932375     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931185      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531207      -180154.345    -0.998
   3   2s1/2  1/2  -1   3     -42.98398662       180161.612     0.998
                                                      7.268    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924007       -30275.497    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889116       -10109.079    -0.331
   3   2p1/2 -1/2   1   5     -36.10883972       -52997.083     0.330
   3   2p3/2  1/2  -2   3     -35.58854270        10075.095     0.334
   3   2p1/2  1/2   1   3     -36.10918097        53029.821    -0.334
   3   2p3/2  3/2  -2   3     -35.58819470        30276.726     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337155       -25388.169    -1.000
   3   3s1/2  1/2  -1   3      -3.92992445        25385.917     1.000
                                                     -2.252     0.000

   3   3p3/2 -3/2  -2  14      -2.01580375        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463702        -1259.731    -0.283
   3   3p1/2 -1/2   1   5      -2.07501850        -6261.364     0.283
   3   3p3/2  1/2  -2   4      -2.01351383         1148.474     0.381
   3   3p1/2  1/2   1   4      -2.07614503         6373.138    -0.381
   3   3p3/2  3/2  -2   3      -2.01242966         3598.713     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.179
                                      (S)             5.208
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001028

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358256     -2312159.037    -0.990
   4   1s1/2  1/2  -1   2    -430.20355692      2312159.525     0.990
                                                      0.489    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045619      -209100.987    -0.998
   4   2s1/2  1/2  -1   3     -48.04759004       209116.889     0.998
                                                     15.903    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476658       -35185.138    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401510       -11763.917    -0.330
   4   2p1/2 -1/2   1   5     -40.73686872       -61849.277     0.328
   4   2p3/2  1/2  -2   3     -40.10326537        11694.101     0.336
   4   2p1/2  1/2   1   3     -40.73760197        61916.369    -0.335
   4   2p3/2  3/2  -2   3     -40.10251736        35187.823     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49203628       -29942.675    -1.000
   4   3s1/2  1/2  -1   3      -4.48529578        29935.848     1.000
                                                     -6.828     0.000

   4   3p3/2 -3/2  -2  14      -2.38497634        -4285.019    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266285        -1544.245    -0.254
   4   3p1/2 -1/2   1   5      -2.45743381        -7445.125     0.254
   4   3p3/2  1/2  -2   4      -2.38048491         1337.587     0.406
   4   3p1/2  1/2   1   4      -2.45962158         7653.318    -0.406
   4   3p3/2  3/2  -2   3      -2.37842120         4283.481     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.520
                                      (S)             9.564
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000795

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299781      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300443       345275.436     0.997
                                                      0.019    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998244       -23351.193    -1.000
   5   2s1/2  1/2  -1   2      -6.76998534        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092819        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092901        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328526        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092984         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328442         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093067         3547.256     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    -355.64856716     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855462      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139175      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135265       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400859       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399654        -8615.905    -0.333
   6   2p1/2 -1/2   1   5     -31.71697324       -45066.413     0.332
   6   2p3/2  1/2  -2   3     -31.29398449         8614.669     0.333
   6   2p1/2  1/2   1   3     -31.71698517        45067.624    -0.332
   6   2p3/2  3/2  -2   2     -31.29397244        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213422        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837614        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833113         -994.003    -0.331
   6   3p1/2 -1/2   1   5      -1.70655816        -5199.499     0.331
   6   3p3/2  1/2  -2   3      -1.65828619          989.343     0.336
   6   3p1/2  1/2   1   3      -1.70660291         5204.122    -0.336
   6   3p3/2  3/2  -2   3      -1.65824134         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.285
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610440     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609648      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184460      -180159.393    -0.998
   7   2s1/2  1/2  -1   3     -43.01231372       180156.763     0.998
                                                     -2.630     0.000

   7   2p3/2 -3/2  -2   9     -35.61588166       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600333       -10086.061    -0.333
   7   2p1/2 -1/2   1   5     -36.13641311       -53018.937     0.332
   7   2p3/2  1/2  -2   3     -35.61612504        10097.930     0.332
   7   2p1/2  1/2   1   3     -36.13629403        53007.521    -0.331
   7   2p3/2  3/2  -2   3     -35.61624682        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401211       -25415.241    -1.000
   7   3s1/2  1/2  -1   3      -3.95521560        25416.158     1.000
                                                      0.917    -0.000

   7   3p3/2 -3/2  -2  14      -2.03512021        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550531        -1183.261    -0.350
   7   3p1/2 -1/2   1   5      -2.09747351        -6352.431     0.350
   7   3p3/2  1/2  -2   3      -2.03589527         1221.788     0.316
   7   3p1/2  1/2   1   3      -2.09708214         6313.677    -0.316
   7   3p3/2  3/2  -2   3      -2.03629028         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.728
                                      (S)            -1.737
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023889     -2312163.039    -0.990
   8   1s1/2  1/2  -1   2    -430.22027388      2312161.863     0.990
                                                     -1.175     0.000

   8   2s1/2 -1/2  -1   7     -48.06100322      -209130.477    -0.998
   8   2s1/2  1/2  -1   3     -48.06821780       209090.311     0.998
                                                    -40.166     0.000

   8   2p3/2 -3/2  -2   9     -40.11648275       -35190.248    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835562       -11642.392    -0.340
   8   2p1/2 -1/2   1   5     -40.75383988       -61966.785     0.339
   8   2p3/2  1/2  -2   3     -40.12023932        11817.812     0.325
   8   2p1/2  1/2   1   3     -40.75199787        61798.251    -0.324
   8   2p3/2  3/2  -2   3     -40.12213406        35183.464     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49419604       -29944.605    -1.000
   8   3s1/2  1/2  -1   3      -4.51110971        29962.099     1.000
                                                     17.493    -0.000

   8   3p3/2 -3/2  -2  14      -2.38672532        -4286.076    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147778        -1245.469    -0.502
   8   3p1/2 -1/2   1   5      -2.47520944        -7754.340     0.502
   8   3p3/2  1/2  -2   4      -2.39684695         1771.033     0.125
   8   3p1/2  1/2   1   4      -2.46981507         7224.820    -0.125
   8   3p3/2  3/2  -2   3      -2.40316122         4290.033     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.744
                                      (S)           -23.848
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001543


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330471579
                  INT       -0.0330471579     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002033107
                  INT       -0.0002033107     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055070
                  INT        0.0000055070     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190909016
                  INT       -0.0190909016     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010272589
                  INT       -0.0010272589     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001091253
                  INT       -0.0001091253     RAT   1.0000000000
 IT   3  charge   DNS        0.0056386419
                  INT        0.0056386419     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040839359
                  INT       -0.0040839359     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000731162
                  INT        0.0000731162     RAT   1.0000000000
 IT   4  charge   DNS        0.0164826358
                  INT        0.0164826358     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039829408
                  INT       -0.0039829408     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155630
                  INT       -0.0000155630     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701268
                  INT       -0.0332701268     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002715355
                  INT       -0.0002715355     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005094
                  INT        0.0000005094     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523800912
                  INT       -0.0523800912     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010482937
                  INT       -0.0010482937     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000154973
                  INT        0.0000154973     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486097862
                  INT       -0.0486097862     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001711807
                  INT       -0.0001711807     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000873834
                  INT       -0.0000873834     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345093475
                  INT       -0.0345093475     RAT   1.0000000000
 IT   8  spin     DNS        0.0060599293
                  INT        0.0060599293     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004713643
                  INT       -0.0004713643     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994157
 <SCF>:     TOTDOSEF    28.9750838697  TOTDOSEFX   28.9750838697

 <CHRDNS>:  TOTNOS       8.9999994157  DQ          -0.0000005843
 <CHRDNS>:  TOTDOS      28.9750838697  TOTDOSX     28.9750838697


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000058 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69989007


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4793   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0388   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0707  -0.0000  -0.00112 -0.00002    -1.82 v+c   -1.81
 E_band         1.28638437 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.81 s      1.23
  p    2.5367   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5758   2.6067   -0.8110  -0.0129   0.04011 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6301   3.8951   -0.8210  -0.0136   0.03998 -0.00041    -2.91 v+c   -1.70
 E_band         2.22561980 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.59 s      5.21
  p    2.3465   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1335   3.5932   -0.3521  -0.0535   0.01321  0.00077     0.39 cor    5.18
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9802   4.9877   -0.3502  -0.0556   0.01320  0.00075    -5.23 v+c   -0.05
 E_band         2.87468019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.11 s      9.56
  p    2.2760   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0983   4.5978    0.2666  -0.0956  -0.01736  0.00082     0.71 cor    9.52
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8615   6.0656    0.2736  -0.0987  -0.01733  0.00081    -7.41 v+c    2.11
 E_band         3.50521680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222400 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3526   2.5898    0.2739  -0.0027  -0.01276  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8127   3.9391    0.2910  -0.0050  -0.01315  0.00009    -0.66 v+c   -0.38
 E_band         2.15843447 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2106   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3596   3.5850    0.5160   0.0181  -0.01756 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7221   5.0295    0.5353   0.0166  -0.01796 -0.00056     0.64 v+c   -1.09
 E_band         2.80031386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.55 s    -23.85
  p    1.8035   0.8184    0.0105   0.0023  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2958   4.6082    0.8167   0.2387   0.07423 -0.00353    -2.36 cor  -23.74
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6392   6.1095    0.8336   0.2429   0.07389 -0.00355    11.15 v+c  -12.60
 E_band         3.45143504 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9751   9.0000             0.0189           -0.00060
 E_band         4.88188437 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319612102670     
 <SCF>:   QEL    21.895129312897986     
 <SCF>:   QEL    22.987733267230166     
 <SCF>:   QEL    24.065613492566726     
 <SCF>:   QEL    13.014623840128225     
 <SCF>:   QEL    21.939063289480135     
 <SCF>:   QEL    23.029490539651430     
 <SCF>:   QEL    24.109487184478638     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.6538D-07     B =  2.2611D-07
     rms-error for type  2:  V =  2.2179D-07     B =  5.2020D-07
     rms-error for type  3:  V =  5.6729D-07     B =  1.0032D-06
     rms-error for type  4:  V =  7.8125D-08     B =  3.7239D-06
     rms-error for type  5:  V =  1.8629D-07     B =  4.2294D-07
     rms-error for type  6:  V =  1.3307D-07     B =  5.5821D-07
     rms-error for type  7:  V =  1.5328D-07     B =  8.1862D-07
     rms-error for type  8:  V =  4.2075D-07     B =  5.2838D-06
     iter. 150     average:  V =  5.6729D-07     B =  5.2838D-06

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 150 ERR 0.567E-06 0.528E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220256     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064610     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752907
          Cr     8  24   2  p  3/2     -40.119308     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502652     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471731
          Cr     8  24   3  p  3/2      -2.394942     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722358      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720195       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099688       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097302        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174961        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174022        -1182.139    -0.332
   1   2p1/2 -1/2   1   5      -3.99405269        -6004.251     0.332
   1   2p3/2  1/2  -2   3      -3.96173084         1180.418     0.334
   1   2p1/2  1/2   1   3      -3.99406207         6005.971    -0.334
   1   2p3/2  3/2  -2   3      -3.96172146         3543.832     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    -355.61973600     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972808      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037912      -154129.194    -0.999
   2   2s1/2  1/2  -1   3     -38.13010941       154130.630     0.999
                                                      1.436    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321162       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313963        -8619.178    -0.332
   2   2p1/2 -1/2   1   5     -31.68606932       -45064.552     0.331
   2   2p3/2  1/2  -2   3     -31.26306765         8611.810     0.333
   2   2p1/2  1/2   1   3     -31.68613993        45071.673    -0.332
   2   2p3/2  3/2  -2   3     -31.26299571        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828849       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750414        21220.306     1.000
                                                     -0.245     0.000

   2   3p3/2 -3/2  -2  14      -1.63638819        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612753        -1002.431    -0.319
   2   3p1/2 -1/2   1   5      -1.68396640        -5173.029     0.319
   2   3p3/2  1/2  -2   3      -1.63586969          975.635     0.347
   2   3p1/2  1/2   1   3      -1.68422468         5199.884    -0.347
   2   3p3/2  3/2  -2   3      -1.63561457         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.219
                                      (S)             1.228
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000585

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932343     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931152      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531253      -180154.341    -0.998
   3   2s1/2  1/2  -1   3     -42.98398579       180161.616     0.998
                                                      7.275    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924038       -30275.496    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889113       -10109.096    -0.331
   3   2p1/2 -1/2   1   5     -36.10883935       -52997.067     0.330
   3   2p3/2  1/2  -2   3     -35.58854233        10075.079     0.334
   3   2p1/2  1/2   1   3     -36.10918093        53029.837    -0.334
   3   2p3/2  3/2  -2   3     -35.58819399        30276.727     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337317       -25388.170    -1.000
   3   3s1/2  1/2  -1   3      -3.92992269        25385.916     1.000
                                                     -2.254     0.000

   3   3p3/2 -3/2  -2  14      -2.01580534        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463742        -1259.795    -0.283
   3   3p1/2 -1/2   1   5      -2.07501797        -6261.301     0.283
   3   3p3/2  1/2  -2   4      -2.01351314         1148.428     0.381
   3   3p1/2  1/2   1   4      -2.07614560         6373.184    -0.381
   3   3p3/2  3/2  -2   3      -2.01242795         3598.712     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.184
                                      (S)             5.213
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358213     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355646      2312159.525     0.990
                                                      0.489    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045723      -209100.979    -0.998
   4   2s1/2  1/2  -1   3     -48.04758850       209116.896     0.998
                                                     15.917    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476732       -35185.137    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401517       -11763.949    -0.330
   4   2p1/2 -1/2   1   5     -40.73686812       -61849.246     0.328
   4   2p3/2  1/2  -2   3     -40.10326476        11694.069     0.336
   4   2p1/2  1/2   1   3     -40.73760203        61916.399    -0.335
   4   2p3/2  3/2  -2   3     -40.10251608        35187.824     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49203923       -29942.678    -1.000
   4   3s1/2  1/2  -1   3      -4.48529266        29935.844     1.000
                                                     -6.834     0.000

   4   3p3/2 -3/2  -2  14      -2.38497921        -4285.019    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266352        -1544.361    -0.254
   4   3p1/2 -1/2   1   5      -2.45743297        -7445.007     0.254
   4   3p3/2  1/2  -2   4      -2.38048363         1337.516     0.406
   4   3p1/2  1/2   1   4      -2.45962271         7653.389    -0.406
   4   3p3/2  3/2  -2   3      -2.37841816         4283.480     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.529
                                      (S)             9.572
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000796

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299776      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300438       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998238       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998529        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092814        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092896        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328521        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092979         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328437         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093062         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855443      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139168      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135253       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400850       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399644        -8615.905    -0.333
   6   2p1/2 -1/2   1   5     -31.71697313       -45066.412     0.332
   6   2p3/2  1/2  -2   3     -31.29398438         8614.668     0.333
   6   2p1/2  1/2   1   3     -31.71698507        45067.624    -0.332
   6   2p3/2  3/2  -2   2     -31.29397231        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213409        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837616        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833109         -994.005    -0.331
   6   3p1/2 -1/2   1   5      -1.70655808        -5199.497     0.331
   6   3p3/2  1/2  -2   3      -1.65828611          989.341     0.336
   6   3p1/2  1/2   1   3      -1.70660288         5204.125    -0.336
   6   3p3/2  3/2  -2   3      -1.65824121         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610416     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609624      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184428      -180159.394    -0.998
   7   2s1/2  1/2  -1   3     -43.01231376       180156.762     0.998
                                                     -2.632     0.000

   7   2p3/2 -3/2  -2   9     -35.61588137       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600312       -10086.056    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.941     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.934     0.332
   7   2p1/2  1/2   1   3     -36.13629383        53007.516    -0.331
   7   2p3/2  3/2  -2   3     -35.61624680        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401156       -25415.241    -1.000
   7   3s1/2  1/2  -1   3      -3.95521597        25416.159     1.000
                                                      0.918    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511968        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550507        -1183.247    -0.350
   7   3p1/2 -1/2   1   5      -2.09747358        -6352.445     0.350
   7   3p3/2  1/2  -2   3      -2.03589532         1221.804     0.316
   7   3p1/2  1/2   1   3      -2.09708191         6313.662    -0.316
   7   3p3/2  3/2  -2   3      -2.03629064         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.729
                                      (S)            -1.738
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023820     -2312163.040    -0.990
   8   1s1/2  1/2  -1   2    -430.22027322      2312161.863     0.990
                                                     -1.177     0.000

   8   2s1/2 -1/2  -1   7     -48.06099901      -209130.496    -0.998
   8   2s1/2  1/2  -1   3     -48.06822062       209090.291     0.998
                                                    -40.205     0.000

   8   2p3/2 -3/2  -2   9     -40.11647930       -35190.251    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835398       -11642.309    -0.340
   8   2p1/2 -1/2   1   5     -40.75384011       -61966.864     0.339
   8   2p3/2  1/2  -2   3     -40.12023952        11817.900     0.325
   8   2p1/2  1/2   1   3     -40.75199630        61798.167    -0.324
   8   2p3/2  3/2  -2   3     -40.12213612        35183.461     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49418732       -29944.595    -1.000
   8   3s1/2  1/2  -1   3      -4.51111746        29962.106     1.000
                                                     17.510    -0.000

   8   3p3/2 -3/2  -2  14      -2.38671687        -4286.074    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147331        -1245.355    -0.502
   8   3p1/2 -1/2   1   5      -2.47521303        -7754.456     0.502
   8   3p3/2  1/2  -2   4      -2.39684750         1771.447     0.125
   8   3p1/2  1/2   1   4      -2.46981361         7224.404    -0.125
   8   3p3/2  3/2  -2   3      -2.40316878         4290.035     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.768
                                      (S)           -23.871
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001544


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330470928
                  INT       -0.0330470928     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002035053
                  INT       -0.0002035053     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055120
                  INT        0.0000055120     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190913991
                  INT       -0.0190913991     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010282525
                  INT       -0.0010282525     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001092267
                  INT       -0.0001092267     RAT   1.0000000000
 IT   3  charge   DNS        0.0056385302
                  INT        0.0056385302     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040878341
                  INT       -0.0040878341     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000731874
                  INT        0.0000731874     RAT   1.0000000000
 IT   4  charge   DNS        0.0164825169
                  INT        0.0164825169     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039867352
                  INT       -0.0039867352     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155734
                  INT       -0.0000155734     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701200
                  INT       -0.0332701200     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002717939
                  INT       -0.0002717939     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005094
                  INT        0.0000005094     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523800277
                  INT       -0.0523800277     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010493036
                  INT       -0.0010493036     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155111
                  INT        0.0000155111     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486095416
                  INT       -0.0486095416     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001713977
                  INT       -0.0001713977     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000874625
                  INT       -0.0000874625     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345082489
                  INT       -0.0345082489     RAT   1.0000000000
 IT   8  spin     DNS        0.0060657398
                  INT        0.0060657398     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004717983
                  INT       -0.0004717983     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991185
 <SCF>:     TOTDOSEF    28.9751268569  TOTDOSEFX   28.9751268569

 <CHRDNS>:  TOTNOS       8.9999991185  DQ          -0.0000008815
 <CHRDNS>:  TOTDOS      28.9751268569  TOTDOSX     28.9751268569


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000088 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69989010


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4794   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0388   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0708  -0.0000  -0.00113 -0.00002    -1.82 v+c   -1.81
 E_band         1.28638458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.81 s      1.23
  p    2.5367   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5759   2.6067   -0.8118  -0.0129   0.04014 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6302   3.8951   -0.8217  -0.0136   0.04002 -0.00041    -2.92 v+c   -1.70
 E_band         2.22561966 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.60 s      5.21
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1335   3.5932   -0.3525  -0.0536   0.01322  0.00077     0.39 cor    5.18
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9803   4.9877   -0.3505  -0.0557   0.01321  0.00075    -5.24 v+c   -0.05
 E_band         2.87468034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.11 s      9.57
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0984   4.5978    0.2669  -0.0957  -0.01737  0.00082     0.71 cor    9.53
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8616   6.0656    0.2739  -0.0988  -0.01734  0.00081    -7.42 v+c    2.11
 E_band         3.50521677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3526   2.5898    0.2741  -0.0027  -0.01277  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8127   3.9391    0.2912  -0.0050  -0.01316  0.00009    -0.66 v+c   -0.38
 E_band         2.15843467 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3597   3.5850    0.5165   0.0181  -0.01757 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7221   5.0295    0.5358   0.0166  -0.01797 -0.00056     0.64 v+c   -1.09
 E_band         2.80031422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.56 s    -23.87
  p    1.8036   0.8184    0.0105   0.0023  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2956   4.6082    0.8174   0.2389   0.07430 -0.00353    -2.36 cor  -23.77
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6391   6.1095    0.8343   0.2431   0.07396 -0.00355    11.16 v+c  -12.61
 E_band         3.45143398 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9751   9.0000             0.0189           -0.00060
 E_band         4.88188443 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319727756370     
 <SCF>:   QEL    21.895129173832526     
 <SCF>:   QEL    22.987733256174966     
 <SCF>:   QEL    24.065613465000649     
 <SCF>:   QEL    13.014623874136277     
 <SCF>:   QEL    21.939063331447358     
 <SCF>:   QEL    23.029490611519162     
 <SCF>:   QEL    24.109486865243341     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4679D-07     B =  3.0802D-07
     rms-error for type  2:  V =  4.1530D-07     B =  7.6490D-07
     rms-error for type  3:  V =  5.0563D-07     B =  9.2862D-07
     rms-error for type  4:  V =  2.6891D-07     B =  3.7385D-06
     rms-error for type  5:  V =  3.8162D-07     B =  3.5422D-07
     rms-error for type  6:  V =  3.5105D-07     B =  5.3766D-07
     rms-error for type  7:  V =  8.2208D-08     B =  1.0070D-06
     rms-error for type  8:  V =  3.4590D-07     B =  5.2090D-06
     iter. 151     average:  V =  5.0563D-07     B =  5.2090D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 151 ERR 0.506E-06 0.521E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220256     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064610     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752907
          Cr     8  24   2  p  3/2     -40.119308     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502652     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471731
          Cr     8  24   3  p  3/2      -2.394943     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722359      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720196       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099688       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097302        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174961        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174022        -1182.139    -0.332
   1   2p1/2 -1/2   1   5      -3.99405269        -6004.251     0.332
   1   2p3/2  1/2  -2   3      -3.96173084         1180.418     0.334
   1   2p1/2  1/2   1   3      -3.99406208         6005.971    -0.334
   1   2p3/2  3/2  -2   3      -3.96172146         3543.832     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    -355.61973605     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972813      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037911      -154129.194    -0.999
   2   2s1/2  1/2  -1   3     -38.13010944       154130.630     0.999
                                                      1.436    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321162       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313963        -8619.178    -0.332
   2   2p1/2 -1/2   1   5     -31.68606933       -45064.552     0.331
   2   2p3/2  1/2  -2   3     -31.26306767         8611.811     0.333
   2   2p1/2  1/2   1   3     -31.68613994        45071.673    -0.332
   2   2p3/2  3/2  -2   3     -31.26299573        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828843       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750419        21220.306     1.000
                                                     -0.245     0.000

   2   3p3/2 -3/2  -2  14      -1.63638812        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612750        -1002.429    -0.319
   2   3p1/2 -1/2   1   5      -1.68396641        -5173.031     0.319
   2   3p3/2  1/2  -2   3      -1.63586970          975.637     0.347
   2   3p1/2  1/2   1   3      -1.68422465         5199.882    -0.347
   2   3p3/2  3/2  -2   3      -1.63561462         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.219
                                      (S)             1.228
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000585

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932354     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931163      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531251      -180154.341    -0.998
   3   2s1/2  1/2  -1   3     -42.98398591       180161.615     0.998
                                                      7.274    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924038       -30275.496    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889117       -10109.094    -0.331
   3   2p1/2 -1/2   1   5     -36.10883943       -52997.069     0.330
   3   2p3/2  1/2  -2   3     -35.58854241        10075.081     0.334
   3   2p1/2  1/2   1   3     -36.10918097        53029.835    -0.334
   3   2p3/2  3/2  -2   3     -35.58819411        30276.727     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337298       -25388.170    -1.000
   3   3s1/2  1/2  -1   3      -3.92992290        25385.916     1.000
                                                     -2.254     0.000

   3   3p3/2 -3/2  -2  14      -2.01580515        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463738        -1259.787    -0.283
   3   3p1/2 -1/2   1   5      -2.07501804        -6261.308     0.283
   3   3p3/2  1/2  -2   4      -2.01351323         1148.433     0.381
   3   3p1/2  1/2   1   4      -2.07614553         6373.179    -0.381
   3   3p3/2  3/2  -2   3      -2.01242815         3598.713     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.184
                                      (S)             5.212
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358227     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355661      2312159.525     0.990
                                                      0.489    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045719      -209100.980    -0.998
   4   2s1/2  1/2  -1   3     -48.04758867       209116.896     0.998
                                                     15.916    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476731       -35185.137    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401521       -11763.947    -0.330
   4   2p1/2 -1/2   1   5     -40.73686822       -61849.249     0.328
   4   2p3/2  1/2  -2   3     -40.10326486        11694.072     0.336
   4   2p1/2  1/2   1   3     -40.73760208        61916.396    -0.335
   4   2p3/2  3/2  -2   3     -40.10251623        35187.824     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49203899       -29942.678    -1.000
   4   3s1/2  1/2  -1   3      -4.48529292        29935.845     1.000
                                                     -6.833     0.000

   4   3p3/2 -3/2  -2  14      -2.38497898        -4285.019    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266347        -1544.352    -0.254
   4   3p1/2 -1/2   1   5      -2.45743305        -7445.017     0.254
   4   3p3/2  1/2  -2   4      -2.38048374         1337.522     0.406
   4   3p1/2  1/2   1   4      -2.45962262         7653.383    -0.406
   4   3p3/2  3/2  -2   3      -2.37841842         4283.480     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.528
                                      (S)             9.572
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000796

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299777      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300438       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998239       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998529        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092814        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092897        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328522        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092980         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328437         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093062         3547.256     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    -355.64856703     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855448      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139169      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135255       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400852       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399646        -8615.905    -0.333
   6   2p1/2 -1/2   1   5     -31.71697315       -45066.412     0.332
   6   2p3/2  1/2  -2   3     -31.29398440         8614.669     0.333
   6   2p1/2  1/2   1   3     -31.71698509        45067.624    -0.332
   6   2p3/2  3/2  -2   2     -31.29397234        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213410        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837615        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833109         -994.005    -0.331
   6   3p1/2 -1/2   1   5      -1.70655809        -5199.497     0.331
   6   3p3/2  1/2  -2   3      -1.65828612          989.341     0.336
   6   3p1/2  1/2   1   3      -1.70660288         5204.125    -0.336
   6   3p3/2  3/2  -2   3      -1.65824122         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610424     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609631      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184433      -180159.394    -0.998
   7   2s1/2  1/2  -1   3     -43.01231378       180156.762     0.998
                                                     -2.632     0.000

   7   2p3/2 -3/2  -2   9     -35.61588142       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600317       -10086.057    -0.333
   7   2p1/2 -1/2   1   5     -36.13641304       -53018.941     0.332
   7   2p3/2  1/2  -2   3     -35.61612497        10097.934     0.332
   7   2p1/2  1/2   1   3     -36.13629387        53007.517    -0.331
   7   2p3/2  3/2  -2   3     -35.61624683        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401160       -25415.241    -1.000
   7   3s1/2  1/2  -1   3      -3.95521594        25416.159     1.000
                                                      0.918    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511972        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550509        -1183.248    -0.350
   7   3p1/2 -1/2   1   5      -2.09747358        -6352.444     0.350
   7   3p3/2  1/2  -2   3      -2.03589532         1221.802     0.316
   7   3p1/2  1/2   1   3      -2.09708193         6313.663    -0.316
   7   3p3/2  3/2  -2   3      -2.03629062         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.729
                                      (S)            -1.738
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023826     -2312163.040    -0.990
   8   1s1/2  1/2  -1   2    -430.22027328      2312161.863     0.990
                                                     -1.177     0.000

   8   2s1/2 -1/2  -1   7     -48.06099943      -209130.494    -0.998
   8   2s1/2  1/2  -1   3     -48.06822031       209090.293     0.998
                                                    -40.201     0.000

   8   2p3/2 -3/2  -2   9     -40.11647964       -35190.251    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835413       -11642.317    -0.340
   8   2p1/2 -1/2   1   5     -40.75384007       -61966.856     0.339
   8   2p3/2  1/2  -2   3     -40.12023949        11817.891     0.325
   8   2p1/2  1/2   1   3     -40.75199644        61798.175    -0.324
   8   2p3/2  3/2  -2   3     -40.12213589        35183.461     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49418822       -29944.596    -1.000
   8   3s1/2  1/2  -1   3      -4.51111666        29962.105     1.000
                                                     17.509    -0.000

   8   3p3/2 -3/2  -2  14      -2.38671774        -4286.074    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147377        -1245.366    -0.502
   8   3p1/2 -1/2   1   5      -2.47521266        -7754.444     0.502
   8   3p3/2  1/2  -2   4      -2.39684744         1771.405     0.125
   8   3p1/2  1/2   1   4      -2.46981376         7224.447    -0.125
   8   3p3/2  3/2  -2   3      -2.40316800         4290.034     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.765
                                      (S)           -23.869
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001544


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330471085
                  INT       -0.0330471085     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002034837
                  INT       -0.0002034837     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055115
                  INT        0.0000055115     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190913024
                  INT       -0.0190913024     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010281549
                  INT       -0.0010281549     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001092159
                  INT       -0.0001092159     RAT   1.0000000000
 IT   3  charge   DNS        0.0056385482
                  INT        0.0056385482     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040874361
                  INT       -0.0040874361     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000731802
                  INT        0.0000731802     RAT   1.0000000000
 IT   4  charge   DNS        0.0164824980
                  INT        0.0164824980     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039863482
                  INT       -0.0039863482     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155734
                  INT       -0.0000155734     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701252
                  INT       -0.0332701252     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002717670
                  INT       -0.0002717670     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005095
                  INT        0.0000005095     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523800504
                  INT       -0.0523800504     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010491931
                  INT       -0.0010491931     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155097
                  INT        0.0000155097     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486095948
                  INT       -0.0486095948     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001713577
                  INT       -0.0001713577     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000874551
                  INT       -0.0000874551     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345083964
                  INT       -0.0345083964     RAT   1.0000000000
 IT   8  spin     DNS        0.0060651648
                  INT        0.0060651648     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004717546
                  INT       -0.0004717546     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000738
 <SCF>:     TOTDOSEF    28.9751109310  TOTDOSEFX   28.9751109310

 <CHRDNS>:  TOTNOS       9.0000000738  DQ           0.0000000738
 <CHRDNS>:  TOTDOS      28.9751109310  TOTDOSX     28.9751109310


 *******************************************************************************

 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    0.69989009


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4794   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0388   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0708  -0.0000  -0.00113 -0.00002    -1.82 v+c   -1.81
 E_band         1.28638456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.81 s      1.23
  p    2.5367   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5759   2.6067   -0.8117  -0.0129   0.04014 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6302   3.8951   -0.8217  -0.0136   0.04002 -0.00041    -2.92 v+c   -1.70
 E_band         2.22561969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.60 s      5.21
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1335   3.5932   -0.3524  -0.0536   0.01322  0.00077     0.39 cor    5.18
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9803   4.9877   -0.3505  -0.0556   0.01321  0.00075    -5.24 v+c   -0.05
 E_band         2.87468033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.11 s      9.57
  p    2.2760   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0984   4.5978    0.2669  -0.0957  -0.01737  0.00082     0.71 cor    9.53
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8615   6.0656    0.2739  -0.0988  -0.01734  0.00081    -7.42 v+c    2.11
 E_band         3.50521676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3526   2.5898    0.2741  -0.0027  -0.01277  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8127   3.9391    0.2912  -0.0050  -0.01316  0.00009    -0.66 v+c   -0.38
 E_band         2.15843466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3597   3.5850    0.5164   0.0181  -0.01757 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7221   5.0295    0.5357   0.0166  -0.01797 -0.00056     0.64 v+c   -1.09
 E_band         2.80031418 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0070   0.0023  -0.00000 -0.00000    13.56 s    -23.87
  p    1.8036   0.8184    0.0105   0.0023  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2956   4.6082    0.8173   0.2389   0.07430 -0.00353    -2.36 cor  -23.77
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6391   6.1095    0.8343   0.2431   0.07395 -0.00355    11.15 v+c  -12.61
 E_band         3.45143408 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9751   9.0000             0.0189           -0.00060
 E_band         4.88188442 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319711211287     
 <SCF>:   QEL    21.895129206755275     
 <SCF>:   QEL    22.987733259218118     
 <SCF>:   QEL    24.065613463617833     
 <SCF>:   QEL    13.014623875902878     
 <SCF>:   QEL    21.939063337985303     
 <SCF>:   QEL    23.029490605228382     
 <SCF>:   QEL    24.109486881799345     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.7235D-07     B =  3.1082D-07
     rms-error for type  2:  V =  1.0300D-07     B =  6.7771D-07
     rms-error for type  3:  V =  5.1117D-07     B =  9.8500D-07
     rms-error for type  4:  V =  2.1981D-07     B =  3.6591D-06
     rms-error for type  5:  V =  3.0456D-07     B =  3.4954D-07
     rms-error for type  6:  V =  1.8906D-07     B =  5.2409D-07
     rms-error for type  7:  V =  7.9352D-08     B =  9.9298D-07
     rms-error for type  8:  V =  4.0455D-07     B =  5.2501D-06
     iter. 152     average:  V =  5.1117D-07     B =  5.2501D-06

     execution time for last iteration        13.381 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 152 ERR 0.511E-06 0.525E-05 EF  0.69989 -0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961736     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220256     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064609     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752907
          Cr     8  24   2  p  3/2     -40.119307     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502652     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471731
          Cr     8  24   3  p  3/2      -2.394942     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722358      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720194       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099687       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097300        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174960        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174021        -1182.139    -0.332
   1   2p1/2 -1/2   1   5      -3.99405268        -6004.251     0.332
   1   2p3/2  1/2  -2   3      -3.96173082         1180.417     0.334
   1   2p1/2  1/2   1   3      -3.99406206         6005.971    -0.334
   1   2p3/2  3/2  -2   3      -3.96172144         3543.832     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    -355.61973614     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972822      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037918      -154129.194    -0.999
   2   2s1/2  1/2  -1   3     -38.13010944       154130.630     0.999
                                                      1.437    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321168       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313968        -8619.179    -0.332
   2   2p1/2 -1/2   1   5     -31.68606936       -45064.551     0.331
   2   2p3/2  1/2  -2   3     -31.26306770         8611.810     0.333
   2   2p1/2  1/2   1   3     -31.68613999        45071.673    -0.332
   2   2p3/2  3/2  -2   3     -31.26299574        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828854       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750411        21220.306     1.000
                                                     -0.245     0.000

   2   3p3/2 -3/2  -2  14      -1.63638823        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612755        -1002.432    -0.319
   2   3p1/2 -1/2   1   5      -1.68396640        -5173.028     0.319
   2   3p3/2  1/2  -2   3      -1.63586968          975.634     0.347
   2   3p1/2  1/2   1   3      -1.68422470         5199.885    -0.347
   2   3p3/2  3/2  -2   3      -1.63561454         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.219
                                      (S)             1.228
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000585

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932363     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931172      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531269      -180154.341    -0.998
   3   2s1/2  1/2  -1   3     -42.98398577       180161.616     0.998
                                                      7.276    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924054       -30275.496    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889124       -10109.098    -0.331
   3   2p1/2 -1/2   1   5     -36.10883942       -52997.065     0.330
   3   2p3/2  1/2  -2   3     -35.58854240        10075.077     0.334
   3   2p1/2  1/2   1   3     -36.10918104        53029.839    -0.334
   3   2p3/2  3/2  -2   3     -35.58819401        30276.727     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337339       -25388.170    -1.000
   3   3s1/2  1/2  -1   3      -3.92992246        25385.916     1.000
                                                     -2.255     0.000

   3   3p3/2 -3/2  -2  14      -2.01580556        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463748        -1259.803    -0.283
   3   3p1/2 -1/2   1   5      -2.07501791        -6261.292     0.283
   3   3p3/2  1/2  -2   4      -2.01351306         1148.422     0.381
   3   3p1/2  1/2   1   4      -2.07614568         6373.190    -0.381
   3   3p3/2  3/2  -2   3      -2.01242772         3598.712     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.185
                                      (S)             5.213
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001029

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358238     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355671      2312159.526     0.990
                                                      0.489    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045756      -209100.978    -0.998
   4   2s1/2  1/2  -1   3     -48.04758833       209116.898     0.998
                                                     15.920    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476761       -35185.137    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401533       -11763.955    -0.330
   4   2p1/2 -1/2   1   5     -40.73686816       -61849.241     0.328
   4   2p3/2  1/2  -2   3     -40.10326479        11694.063     0.336
   4   2p1/2  1/2   1   3     -40.73760220        61916.405    -0.335
   4   2p3/2  3/2  -2   3     -40.10251598        35187.824     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49203981       -29942.679    -1.000
   4   3s1/2  1/2  -1   3      -4.48529206        29935.844     1.000
                                                     -6.835     0.000

   4   3p3/2 -3/2  -2  14      -2.38497978        -4285.020    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266366        -1544.384    -0.254
   4   3p1/2 -1/2   1   5      -2.45743282        -7444.985     0.254
   4   3p3/2  1/2  -2   4      -2.38048339         1337.502     0.406
   4   3p1/2  1/2   1   4      -2.45962293         7653.403    -0.406
   4   3p3/2  3/2  -2   3      -2.37841758         4283.480     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.531
                                      (S)             9.574
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000796

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299775      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300437       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998238       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998528        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092813        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092896        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328520        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092978         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328436         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093061         3547.256     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    -355.64856707     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855451      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139170      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135254       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400853       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399646        -8615.905    -0.333
   6   2p1/2 -1/2   1   5     -31.71697315       -45066.412     0.332
   6   2p3/2  1/2  -2   3     -31.29398440         8614.668     0.333
   6   2p1/2  1/2   1   3     -31.71698510        45067.625    -0.332
   6   2p3/2  3/2  -2   2     -31.29397234        25845.872     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213407        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837616        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833108         -994.006    -0.331
   6   3p1/2 -1/2   1   5      -1.70655807        -5199.496     0.331
   6   3p3/2  1/2  -2   3      -1.65828610          989.341     0.336
   6   3p1/2  1/2   1   3      -1.70660287         5204.125    -0.336
   6   3p3/2  3/2  -2   3      -1.65824119         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610428     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609635      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184428      -180159.394    -0.998
   7   2s1/2  1/2  -1   3     -43.01231383       180156.762     0.998
                                                     -2.633     0.000

   7   2p3/2 -3/2  -2   9     -35.61588138       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600316       -10086.055    -0.333
   7   2p1/2 -1/2   1   5     -36.13641306       -53018.942     0.332
   7   2p3/2  1/2  -2   3     -35.61612499        10097.935     0.332
   7   2p1/2  1/2   1   3     -36.13629386        53007.516    -0.331
   7   2p3/2  3/2  -2   3     -35.61624688        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401145       -25415.241    -1.000
   7   3s1/2  1/2  -1   3      -3.95521606        25416.159     1.000
                                                      0.918    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511957        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550502        -1183.244    -0.350
   7   3p1/2 -1/2   1   5      -2.09747361        -6352.448     0.350
   7   3p3/2  1/2  -2   3      -2.03589534         1221.807     0.316
   7   3p1/2  1/2   1   3      -2.09708187         6313.658    -0.316
   7   3p3/2  3/2  -2   3      -2.03629073         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.730
                                      (S)            -1.739
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023806     -2312163.040    -0.990
   8   1s1/2  1/2  -1   2    -430.22027309      2312161.863     0.990
                                                     -1.177     0.000

   8   2s1/2 -1/2  -1   7     -48.06099830      -209130.499    -0.998
   8   2s1/2  1/2  -1   3     -48.06822100       209090.288     0.998
                                                    -40.211     0.000

   8   2p3/2 -3/2  -2   9     -40.11647871       -35190.252    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835367       -11642.296    -0.340
   8   2p1/2 -1/2   1   5     -40.75384008       -61966.877     0.339
   8   2p3/2  1/2  -2   3     -40.12023950        11817.913     0.325
   8   2p1/2  1/2   1   3     -40.75199600        61798.154    -0.324
   8   2p3/2  3/2  -2   3     -40.12213638        35183.460     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49418597       -29944.594    -1.000
   8   3s1/2  1/2  -1   3      -4.51111866        29962.107     1.000
                                                     17.513    -0.000

   8   3p3/2 -3/2  -2  14      -2.38671555        -4286.074    -1.000
   8   3p3/2 -1/2  -2   4      -2.39147261        -1245.337    -0.502
   8   3p1/2 -1/2   1   5      -2.47521358        -7754.474     0.502
   8   3p3/2  1/2  -2   4      -2.39684758         1771.511     0.125
   8   3p1/2  1/2   1   4      -2.46981338         7224.339    -0.125
   8   3p3/2  3/2  -2   3      -2.40316995         4290.035     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.771
                                      (S)           -23.875
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001544


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330470897
                  INT       -0.0330470897     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002035334
                  INT       -0.0002035334     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055128
                  INT        0.0000055128     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190914433
                  INT       -0.0190914433     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010284039
                  INT       -0.0010284039     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001092424
                  INT       -0.0001092424     RAT   1.0000000000
 IT   3  charge   DNS        0.0056385178
                  INT        0.0056385178     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040884471
                  INT       -0.0040884471     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000731988
                  INT        0.0000731988     RAT   1.0000000000
 IT   4  charge   DNS        0.0164824711
                  INT        0.0164824711     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039873362
                  INT       -0.0039873362     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155768
                  INT       -0.0000155768     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701224
                  INT       -0.0332701224     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002718335
                  INT       -0.0002718335     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005096
                  INT        0.0000005096     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523800311
                  INT       -0.0523800311     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010494502
                  INT       -0.0010494502     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155135
                  INT        0.0000155135     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486095250
                  INT       -0.0486095250     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001713993
                  INT       -0.0001713993     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000874761
                  INT       -0.0000874761     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345081026
                  INT       -0.0345081026     RAT   1.0000000000
 IT   8  spin     DNS        0.0060666812
                  INT        0.0060666812     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004718669
                  INT       -0.0004718669     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997781
 <SCF>:     TOTDOSEF    28.9751248103  TOTDOSEFX   28.9751248103

 <CHRDNS>:  TOTNOS       8.9999997781  DQ          -0.0000002219
 <CHRDNS>:  TOTDOS      28.9751248103  TOTDOSX     28.9751248103


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000022 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989010


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4794   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0388   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0708  -0.0000  -0.00113 -0.00002    -1.82 v+c   -1.82
 E_band         1.28638461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.81 s      1.23
  p    2.5367   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5759   2.6067   -0.8119  -0.0129   0.04015 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6302   3.8951   -0.8219  -0.0136   0.04003 -0.00041    -2.92 v+c   -1.70
 E_band         2.22561963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.60 s      5.21
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1335   3.5932   -0.3525  -0.0536   0.01322  0.00077     0.39 cor    5.18
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9803   4.9877   -0.3506  -0.0557   0.01321  0.00075    -5.24 v+c   -0.05
 E_band         2.87468035 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.11 s      9.57
  p    2.2760   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0984   4.5978    0.2669  -0.0957  -0.01738  0.00082     0.71 cor    9.53
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8615   6.0656    0.2739  -0.0988  -0.01734  0.00081    -7.42 v+c    2.11
 E_band         3.50521674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.37
 E_band         1.26222415 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0068  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3526   2.5898    0.2742  -0.0027  -0.01277  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8127   3.9391    0.2913  -0.0050  -0.01316  0.00009    -0.66 v+c   -0.38
 E_band         2.15843471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.83 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3597   3.5850    0.5166   0.0181  -0.01758 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7221   5.0295    0.5359   0.0166  -0.01798 -0.00056     0.64 v+c   -1.09
 E_band         2.80031428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.57 s    -23.88
  p    1.8036   0.8184    0.0105   0.0023  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2956   4.6082    0.8175   0.2390   0.07432 -0.00353    -2.36 cor  -23.77
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6390   6.1095    0.8345   0.2431   0.07397 -0.00355    11.16 v+c  -12.61
 E_band         3.45143382 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9751   9.0000             0.0189           -0.00060
 E_band         4.88188443 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319740699933     
 <SCF>:   QEL    21.895129127823367     
 <SCF>:   QEL    22.987733225736562     
 <SCF>:   QEL    24.065613451077294     
 <SCF>:   QEL    13.014623891615871     
 <SCF>:   QEL    21.939063355134355     
 <SCF>:   QEL    23.029490629246734     
 <SCF>:   QEL    24.109486827393283     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.2770D-08     B =  3.0767D-07
     rms-error for type  2:  V =  6.2851D-07     B =  6.9077D-07
     rms-error for type  3:  V =  1.9190D-07     B =  9.8225D-07
     rms-error for type  4:  V =  3.1755D-07     B =  3.6723D-06
     rms-error for type  5:  V =  3.2156D-07     B =  3.4924D-07
     rms-error for type  6:  V =  2.4252D-07     B =  5.1070D-07
     rms-error for type  7:  V =  4.7165D-08     B =  1.0238D-06
     rms-error for type  8:  V =  2.6714D-07     B =  5.1893D-06
     iter. 153     average:  V =  6.2851D-07     B =  5.1893D-06

     execution time for last iteration        13.368 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 153 ERR 0.629E-06 0.519E-05 EF  0.69989  0.00000 D  28.975 M   0.0189  -0.0006
     ETOT      -3090.30328590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220255     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064609     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752906
          Cr     8  24   2  p  3/2     -40.119307     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502652     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471730
          Cr     8  24   3  p  3/2      -2.394942     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722355      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720189       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099683       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097294        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174956        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174016        -1182.140    -0.332
   1   2p1/2 -1/2   1   5      -3.99405262        -6004.251     0.332
   1   2p3/2  1/2  -2   3      -3.96173077         1180.417     0.334
   1   2p1/2  1/2   1   3      -3.99406202         6005.972    -0.334
   1   2p3/2  3/2  -2   3      -3.96172138         3543.832     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    -355.61973627     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972834      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037933      -154129.193    -0.999
   2   2s1/2  1/2  -1   3     -38.13010941       154130.631     0.999
                                                      1.438    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321183       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313977        -8619.181    -0.332
   2   2p1/2 -1/2   1   5     -31.68606941       -45064.549     0.331
   2   2p3/2  1/2  -2   3     -31.26306774         8611.807     0.333
   2   2p1/2  1/2   1   3     -31.68614008        45071.676    -0.332
   2   2p3/2  3/2  -2   3     -31.26299574        25846.596     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828886       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750389        21220.306     1.000
                                                     -0.246     0.000

   2   3p3/2 -3/2  -2  14      -1.63638856        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612769        -1002.442    -0.319
   2   3p1/2 -1/2   1   5      -1.68396636        -5173.018     0.319
   2   3p3/2  1/2  -2   3      -1.63586964          975.625     0.347
   2   3p1/2  1/2   1   3      -1.68422485         5199.894    -0.347
   2   3p3/2  3/2  -2   3      -1.63561432         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.220
                                      (S)             1.229
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000585

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932372     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931179      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531313      -180154.338    -0.998
   3   2s1/2  1/2  -1   3     -42.98398532       180161.619     0.998
                                                      7.281    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924089       -30275.496    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889136       -10109.109    -0.331
   3   2p1/2 -1/2   1   5     -36.10883931       -52997.054     0.330
   3   2p3/2  1/2  -2   3     -35.58854228        10075.065     0.334
   3   2p1/2  1/2   1   3     -36.10918116        53029.850    -0.334
   3   2p3/2  3/2  -2   3     -35.58819366        30276.727     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337451       -25388.171    -1.000
   3   3s1/2  1/2  -1   3      -3.92992126        25385.915     1.000
                                                     -2.256     0.000

   3   3p3/2 -3/2  -2  14      -2.01580666        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463777        -1259.847    -0.283
   3   3p1/2 -1/2   1   5      -2.07501755        -6261.248     0.283
   3   3p3/2  1/2  -2   4      -2.01351259         1148.390     0.381
   3   3p1/2  1/2   1   4      -2.07614608         6373.222    -0.381
   3   3p3/2  3/2  -2   3      -2.01242655         3598.712     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.188
                                      (S)             5.217
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358246     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355678      2312159.526     0.990
                                                      0.489    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045849      -209100.973    -0.998
   4   2s1/2  1/2  -1   3     -48.04758734       209116.903     0.998
                                                     15.930    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476835       -35185.136    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401556       -11763.979    -0.330
   4   2p1/2 -1/2   1   5     -40.73686789       -61849.218     0.328
   4   2p3/2  1/2  -2   3     -40.10326452        11694.040     0.336
   4   2p1/2  1/2   1   3     -40.73760242        61916.427    -0.335
   4   2p3/2  3/2  -2   3     -40.10251521        35187.825     0.998
                                                     -0.040    -0.000

   4   3s1/2 -1/2  -1  11      -4.49204201       -29942.681    -1.000
   4   3s1/2  1/2  -1   3      -4.48528975        29935.841     1.000
                                                     -6.839     0.000

   4   3p3/2 -3/2  -2  14      -2.38498192        -4285.020    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266417        -1544.471    -0.254
   4   3p1/2 -1/2   1   5      -2.45743221        -7444.897     0.254
   4   3p3/2  1/2  -2   4      -2.38048245         1337.450     0.406
   4   3p1/2  1/2   1   4      -2.45962378         7653.456    -0.406
   4   3p3/2  3/2  -2   3      -2.37841534         4283.479     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.537
                                      (S)             9.580
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000796

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299771      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300433       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998234       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998525        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092810        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092892        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328517        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092975         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328433         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093058         3547.256     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    -355.64856709     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855453      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139169      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135251       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400852       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399645        -8615.906    -0.333
   6   2p1/2 -1/2   1   5     -31.71697313       -45066.411     0.332
   6   2p3/2  1/2  -2   3     -31.29398438         8614.668     0.333
   6   2p1/2  1/2   1   3     -31.71698509        45067.625    -0.332
   6   2p3/2  3/2  -2   2     -31.29397231        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213399        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837617        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833106         -994.007    -0.331
   6   3p1/2 -1/2   1   5      -1.70655801        -5199.495     0.331
   6   3p3/2  1/2  -2   3      -1.65828604          989.339     0.336
   6   3p1/2  1/2   1   3      -1.70660285         5204.127    -0.336
   6   3p3/2  3/2  -2   3      -1.65824110         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610430     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609637      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184411      -180159.395    -0.998
   7   2s1/2  1/2  -1   3     -43.01231394       180156.761     0.998
                                                     -2.634     0.000

   7   2p3/2 -3/2  -2   9     -35.61588125       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600310       -10086.052    -0.333
   7   2p1/2 -1/2   1   5     -36.13641307       -53018.945     0.332
   7   2p3/2  1/2  -2   3     -35.61612500        10097.939     0.332
   7   2p1/2  1/2   1   3     -36.13629380        53007.512    -0.331
   7   2p3/2  3/2  -2   3     -35.61624696        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401103       -25415.240    -1.000
   7   3s1/2  1/2  -1   3      -3.95521635        25416.159     1.000
                                                      0.919    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511917        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550484        -1183.233    -0.350
   7   3p1/2 -1/2   1   5      -2.09747367        -6352.458     0.350
   7   3p3/2  1/2  -2   3      -2.03589540         1221.819     0.316
   7   3p1/2  1/2   1   3      -2.09708170         6313.646    -0.316
   7   3p3/2  3/2  -2   3      -2.03629101         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.731
                                      (S)            -1.740
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023755     -2312163.040    -0.990
   8   1s1/2  1/2  -1   2    -430.22027260      2312161.863     0.990
                                                     -1.178     0.000

   8   2s1/2 -1/2  -1   7     -48.06099527      -209130.513    -0.998
   8   2s1/2  1/2  -1   3     -48.06822291       209090.274     0.998
                                                    -40.239     0.000

   8   2p3/2 -3/2  -2   9     -40.11647622       -35190.254    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835245       -11642.237    -0.340
   8   2p1/2 -1/2   1   5     -40.75384018       -61966.933     0.339
   8   2p3/2  1/2  -2   3     -40.12023957        11817.975     0.325
   8   2p1/2  1/2   1   3     -40.75199483        61798.094    -0.324
   8   2p3/2  3/2  -2   3     -40.12213776        35183.458     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49417983       -29944.587    -1.000
   8   3s1/2  1/2  -1   3      -4.51112412        29962.112     1.000
                                                     17.525    -0.000

   8   3p3/2 -3/2  -2  14      -2.38670960        -4286.072    -1.000
   8   3p3/2 -1/2  -2   4      -2.39146946        -1245.257    -0.502
   8   3p1/2 -1/2   1   5      -2.47521611        -7754.555     0.502
   8   3p3/2  1/2  -2   4      -2.39684797         1771.803     0.125
   8   3p1/2  1/2   1   4      -2.46981235         7224.046    -0.124
   8   3p3/2  3/2  -2   3      -2.40317527         4290.036     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.787
                                      (S)           -23.891
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001545


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330470422
                  INT       -0.0330470422     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002036689
                  INT       -0.0002036689     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055162
                  INT        0.0000055162     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190918031
                  INT       -0.0190918031     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010290919
                  INT       -0.0010290919     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001093143
                  INT       -0.0001093143     RAT   1.0000000000
 IT   3  charge   DNS        0.0056384385
                  INT        0.0056384385     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040912011
                  INT       -0.0040912011     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000732493
                  INT        0.0000732493     RAT   1.0000000000
 IT   4  charge   DNS        0.0164823866
                  INT        0.0164823866     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039900240
                  INT       -0.0039900240     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155857
                  INT       -0.0000155857     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701169
                  INT       -0.0332701169     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002720150
                  INT       -0.0002720150     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005097
                  INT        0.0000005097     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523799848
                  INT       -0.0523799848     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010501526
                  INT       -0.0010501526     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155237
                  INT        0.0000155237     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486093476
                  INT       -0.0486093476     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001715208
                  INT       -0.0001715208     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000875330
                  INT       -0.0000875330     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345073187
                  INT       -0.0345073187     RAT   1.0000000000
 IT   8  spin     DNS        0.0060708101
                  INT        0.0060708101     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004721732
                  INT       -0.0004721732     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994122
 <SCF>:     TOTDOSEF    28.9751571818  TOTDOSEFX   28.9751571818

 <CHRDNS>:  TOTNOS       8.9999994122  DQ          -0.0000005878
 <CHRDNS>:  TOTDOS      28.9751571818  TOTDOSX     28.9751571818


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000059 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69989012


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4794   1.5336    0.0217  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0389   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0708  -0.0000  -0.00113 -0.00002    -1.82 v+c   -1.82
 E_band         1.28638476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.82 s      1.23
  p    2.5367   0.6582   -0.0191  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5759   2.6067   -0.8124  -0.0129   0.04018 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6302   3.8951   -0.8224  -0.0136   0.04005 -0.00041    -2.92 v+c   -1.70
 E_band         2.22561951 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.60 s      5.22
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1336   3.5932   -0.3527  -0.0536   0.01323  0.00077     0.40 cor    5.19
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9804   4.9877   -0.3508  -0.0557   0.01322  0.00075    -5.24 v+c   -0.05
 E_band         2.87468044 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.12 s      9.58
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0984   4.5978    0.2671  -0.0958  -0.01739  0.00083     0.71 cor    9.54
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8616   6.0656    0.2741  -0.0988  -0.01736  0.00081    -7.42 v+c    2.11
 E_band         3.50521669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8373   3.0146    0.0153  -0.0023   0.00091  0.00000     1.33 v+c    1.38
 E_band         1.26222424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3527   2.5898    0.2744  -0.0027  -0.01278  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8127   3.9391    0.2915  -0.0050  -0.01317  0.00009    -0.66 v+c   -0.38
 E_band         2.15843486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3597   3.5850    0.5169   0.0181  -0.01759 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7222   5.0295    0.5362   0.0166  -0.01799 -0.00056     0.64 v+c   -1.09
 E_band         2.80031453 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.58 s    -23.89
  p    1.8036   0.8184    0.0106   0.0023  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2955   4.6082    0.8181   0.2391   0.07437 -0.00353    -2.37 cor  -23.79
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6390   6.1095    0.8350   0.2433   0.07402 -0.00355    11.17 v+c  -12.62
 E_band         3.45143309 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9752   9.0000             0.0190           -0.00060
 E_band         4.88188447 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319815860268     
 <SCF>:   QEL    21.895129010038321     
 <SCF>:   QEL    22.987733186071960     
 <SCF>:   QEL    24.065613405973103     
 <SCF>:   QEL    13.014623929116899     
 <SCF>:   QEL    21.939063398543663     
 <SCF>:   QEL    23.029490683774082     
 <SCF>:   QEL    24.109486646553140     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328590

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4990D-07     B =  3.3485D-07
     rms-error for type  2:  V =  1.0756D-06     B =  7.5169D-07
     rms-error for type  3:  V =  1.9441D-07     B =  9.8026D-07
     rms-error for type  4:  V =  3.4138D-07     B =  3.6575D-06
     rms-error for type  5:  V =  3.6705D-07     B =  3.2448D-07
     rms-error for type  6:  V =  3.4017D-07     B =  4.7567D-07
     rms-error for type  7:  V =  1.7977D-07     B =  1.1330D-06
     rms-error for type  8:  V =  6.7714D-07     B =  5.0904D-06
     iter. 154     average:  V =  1.0756D-06     B =  5.0904D-06

     execution time for last iteration        13.390 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 154 ERR 0.108E-05 0.509E-05 EF  0.69989  0.00000 D  28.975 M   0.0190  -0.0006
     ETOT      -3090.30328590    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619732     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367896     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636001     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014117     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458403
          Cr     4  24   3  p  3/2      -2.381699     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392198     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658309     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954614     2    12    core     -
          V      7  23   3  p  1/2      -2.097273
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220255     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064609     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752906
          Cr     8  24   2  p  3/2     -40.119307     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502652     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471730
          Cr     8  24   3  p  3/2      -2.394942     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722354      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720188       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099682       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097292        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174955        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174015        -1182.140    -0.332
   1   2p1/2 -1/2   1   5      -3.99405261        -6004.250     0.332
   1   2p3/2  1/2  -2   3      -3.96173075         1180.417     0.334
   1   2p1/2  1/2   1   3      -3.99406200         6005.972    -0.334
   1   2p3/2  3/2  -2   3      -3.96172136         3543.832     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    -355.61973629     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972836      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037938      -154129.193    -0.999
   2   2s1/2  1/2  -1   3     -38.13010939       154130.631     0.999
                                                      1.438    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321187       -25846.353    -0.998
   2   2p3/2 -1/2  -2   3     -31.26313980        -8619.182    -0.332
   2   2p1/2 -1/2   1   5     -31.68606941       -45064.548     0.331
   2   2p3/2  1/2  -2   3     -31.26306775         8611.806     0.333
   2   2p1/2  1/2   1   3     -31.68614011        45071.677    -0.332
   2   2p3/2  3/2  -2   3     -31.26299573        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36828898       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750381        21220.306     1.000
                                                     -0.246     0.000

   2   3p3/2 -3/2  -2  14      -1.63638867        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612774        -1002.446    -0.319
   2   3p1/2 -1/2   1   5      -1.68396635        -5173.015     0.319
   2   3p3/2  1/2  -2   3      -1.63586963          975.622     0.347
   2   3p1/2  1/2   1   3      -1.68422490         5199.897    -0.347
   2   3p3/2  3/2  -2   3      -1.63561424         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.220
                                      (S)             1.230
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000585

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932373     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931180      2023733.383     0.991
                                                      0.192    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531328      -180154.337    -0.998
   3   2s1/2  1/2  -1   3     -42.98398515       180161.620     0.998
                                                      7.283    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924101       -30275.495    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889139       -10109.114    -0.331
   3   2p1/2 -1/2   1   5     -36.10883926       -52997.050     0.330
   3   2p3/2  1/2  -2   3     -35.58854223        10075.061     0.334
   3   2p1/2  1/2   1   3     -36.10918120        53029.854    -0.334
   3   2p3/2  3/2  -2   3     -35.58819353        30276.728     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337492       -25388.171    -1.000
   3   3s1/2  1/2  -1   3      -3.92992084        25385.915     1.000
                                                     -2.257     0.000

   3   3p3/2 -3/2  -2  14      -2.01580705        -3599.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463787        -1259.862    -0.283
   3   3p1/2 -1/2   1   5      -2.07501742        -6261.233     0.283
   3   3p3/2  1/2  -2   4      -2.01351242         1148.379     0.381
   3   3p1/2  1/2   1   4      -2.07614622         6373.233    -0.381
   3   3p3/2  3/2  -2   3      -2.01242613         3598.712     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.190
                                      (S)             5.218
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001030

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358248     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355678      2312159.526     0.990
                                                      0.490    -0.000

   4   2s1/2 -1/2  -1   7     -48.05045882      -209100.971    -0.998
   4   2s1/2  1/2  -1   3     -48.04758698       209116.905     0.998
                                                     15.934    -0.000

   4   2p3/2 -3/2  -2   9     -40.10476860       -35185.136    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401563       -11763.987    -0.330
   4   2p1/2 -1/2   1   5     -40.73686779       -61849.210     0.328
   4   2p3/2  1/2  -2   3     -40.10326441        11694.032     0.336
   4   2p1/2  1/2   1   3     -40.73760250        61916.435    -0.335
   4   2p3/2  3/2  -2   3     -40.10251492        35187.825     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49204281       -29942.682    -1.000
   4   3s1/2  1/2  -1   3      -4.48528892        29935.841     1.000
                                                     -6.841     0.000

   4   3p3/2 -3/2  -2  14      -2.38498270        -4285.020    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266435        -1544.502    -0.254
   4   3p1/2 -1/2   1   5      -2.45743199        -7444.866     0.254
   4   3p3/2  1/2  -2   4      -2.38048211         1337.431     0.406
   4   3p1/2  1/2   1   4      -2.45962408         7653.475    -0.406
   4   3p3/2  3/2  -2   3      -2.37841453         4283.479     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.539
                                      (S)             9.583
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000796

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299770      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300432       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998233       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998524        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092809        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092891        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328516        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092974         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328432         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093057         3547.256     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    -355.64856709     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855452      1761353.695     0.992
                                                      0.056    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139168      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135249       154128.746     0.999
                                                      0.153    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400852       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399644        -8615.906    -0.333
   6   2p1/2 -1/2   1   5     -31.71697312       -45066.411     0.332
   6   2p3/2  1/2  -2   3     -31.29398436         8614.668     0.333
   6   2p1/2  1/2   1   3     -31.71698508        45067.625    -0.332
   6   2p3/2  3/2  -2   2     -31.29397229        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.555    -1.000
   6   3s1/2  1/2  -1   3      -3.39213396        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837617        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833105         -994.008    -0.331
   6   3p1/2 -1/2   1   5      -1.70655799        -5199.494     0.331
   6   3p3/2  1/2  -2   3      -1.65828602          989.338     0.336
   6   3p1/2  1/2   1   3      -1.70660284         5204.127    -0.336
   6   3p3/2  3/2  -2   3      -1.65824107         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.286
                                      (S)             0.288
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000244

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610430     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609637      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184404      -180159.396    -0.998
   7   2s1/2  1/2  -1   3     -43.01231398       180156.761     0.998
                                                     -2.635     0.000

   7   2p3/2 -3/2  -2   9     -35.61588120       -30276.191    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600307       -10086.051    -0.333
   7   2p1/2 -1/2   1   5     -36.13641307       -53018.947     0.332
   7   2p3/2  1/2  -2   3     -35.61612500        10097.940     0.332
   7   2p1/2  1/2   1   3     -36.13629378        53007.511    -0.331
   7   2p3/2  3/2  -2   3     -35.61624699        30275.744     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95401088       -25415.240    -1.000
   7   3s1/2  1/2  -1   3      -3.95521646        25416.159     1.000
                                                      0.919    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511902        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550478        -1183.229    -0.350
   7   3p1/2 -1/2   1   5      -2.09747369        -6352.462     0.350
   7   3p3/2  1/2  -2   3      -2.03589541         1221.823     0.316
   7   3p1/2  1/2   1   3      -2.09708164         6313.642    -0.316
   7   3p3/2  3/2  -2   3      -2.03629112         3606.087     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.731
                                      (S)            -1.740
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023737     -2312163.040    -0.990
   8   1s1/2  1/2  -1   2    -430.22027243      2312161.863     0.990
                                                     -1.178     0.000

   8   2s1/2 -1/2  -1   7     -48.06099419      -209130.518    -0.998
   8   2s1/2  1/2  -1   3     -48.06822361       209090.269     0.998
                                                    -40.249     0.000

   8   2p3/2 -3/2  -2   9     -40.11647533       -35190.255    -0.998
   8   2p3/2 -1/2  -2   4     -40.11835203       -11642.216    -0.340
   8   2p1/2 -1/2   1   5     -40.75384022       -61966.953     0.339
   8   2p3/2  1/2  -2   3     -40.12023961        11817.997     0.325
   8   2p1/2  1/2   1   3     -40.75199442        61798.073    -0.324
   8   2p3/2  3/2  -2   3     -40.12213827        35183.457     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49417762       -29944.584    -1.000
   8   3s1/2  1/2  -1   3      -4.51112608        29962.114     1.000
                                                     17.529    -0.000

   8   3p3/2 -3/2  -2  14      -2.38670747        -4286.071    -1.000
   8   3p3/2 -1/2  -2   4      -2.39146833        -1245.228    -0.503
   8   3p1/2 -1/2   1   5      -2.47521702        -7754.584     0.502
   8   3p3/2  1/2  -2   4      -2.39684811         1771.908     0.125
   8   3p1/2  1/2   1   4      -2.46981199         7223.940    -0.124
   8   3p3/2  3/2  -2   3      -2.40317718         4290.036     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.793
                                      (S)           -23.897
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001546


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330470301
                  INT       -0.0330470301     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002037173
                  INT       -0.0002037173     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055175
                  INT        0.0000055175     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190919063
                  INT       -0.0190919063     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010293440
                  INT       -0.0010293440     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001093398
                  INT       -0.0001093398     RAT   1.0000000000
 IT   3  charge   DNS        0.0056384137
                  INT        0.0056384137     RAT   1.0000000000
 IT   3  spin     DNS       -0.0040921916
                  INT       -0.0040921916     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000732675
                  INT        0.0000732675     RAT   1.0000000000
 IT   4  charge   DNS        0.0164823408
                  INT        0.0164823408     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039909892
                  INT       -0.0039909892     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000155890
                  INT       -0.0000155890     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332701174
                  INT       -0.0332701174     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002720803
                  INT       -0.0002720803     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005098
                  INT        0.0000005098     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523799765
                  INT       -0.0523799765     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010504043
                  INT       -0.0010504043     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155273
                  INT        0.0000155273     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486092990
                  INT       -0.0486092990     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001715629
                  INT       -0.0001715629     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000875536
                  INT       -0.0000875536     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345070565
                  INT       -0.0345070565     RAT   1.0000000000
 IT   8  spin     DNS        0.0060722967
                  INT        0.0060722967     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004722837
                  INT       -0.0004722837     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997926
 <SCF>:     TOTDOSEF    28.9751624956  TOTDOSEFX   28.9751624956

 <CHRDNS>:  TOTNOS       8.9999997926  DQ          -0.0000002074
 <CHRDNS>:  TOTDOS      28.9751624956  TOTDOSX     28.9751624956


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000021 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989013


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.80 s      0.01
  p    1.4794   1.5336    0.0218  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0389   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3675   2.9643    0.0709  -0.0000  -0.00113 -0.00002    -1.82 v+c   -1.82
 E_band         1.28638481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.82 s      1.23
  p    2.5367   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5760   2.6067   -0.8126  -0.0129   0.04019 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6302   3.8951   -0.8226  -0.0136   0.04006 -0.00041    -2.92 v+c   -1.70
 E_band         2.22561949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.61 s      5.22
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1336   3.5932   -0.3528  -0.0537   0.01324  0.00077     0.40 cor    5.19
  f    0.3562   0.0633    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  19.9804   4.9877   -0.3509  -0.0557   0.01322  0.00075    -5.24 v+c   -0.05
 E_band         2.87468048 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.12 s      9.58
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0984   4.5978    0.2672  -0.0958  -0.01739  0.00083     0.71 cor    9.54
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8616   6.0656    0.2742  -0.0989  -0.01736  0.00081    -7.43 v+c    2.11
 E_band         3.50521666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.30 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0136  -0.0018   0.00119 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0153  -0.0023   0.00092  0.00000     1.33 v+c    1.38
 E_band         1.26222427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.72 s      0.29
  p    1.9021   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3527   2.5898    0.2744  -0.0027  -0.01278  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8127   3.9391    0.2916  -0.0050  -0.01318  0.00009    -0.66 v+c   -0.38
 E_band         2.15843491 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0010  -0.00047  0.00001     0.02 ns     0.01
  d   16.3597   3.5850    0.5170   0.0181  -0.01759 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7222   5.0295    0.5363   0.0166  -0.01799 -0.00056     0.64 v+c   -1.09
 E_band         2.80031462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.58 s    -23.90
  p    1.8036   0.8184    0.0106   0.0023  -0.00041 -0.00002    -0.05 ns     0.10
  d   21.2955   4.6082    0.8183   0.2392   0.07439 -0.00353    -2.37 cor  -23.79
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6389   6.1095    0.8352   0.2434   0.07404 -0.00356    11.17 v+c  -12.63
 E_band         3.45143281 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9752   9.0000             0.0190           -0.00060
 E_band         4.88188448 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964319842984741     
 <SCF>:   QEL    21.895129007659193     
 <SCF>:   QEL    22.987733191744518     
 <SCF>:   QEL    24.065613381832787     
 <SCF>:   QEL    13.014623942799066     
 <SCF>:   QEL    21.939063417469551     
 <SCF>:   QEL    23.029490702377156     
 <SCF>:   QEL    24.109486555210822     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5898D-07     B =  3.4980D-07
     rms-error for type  2:  V =  8.0149D-07     B =  7.7245D-07
     rms-error for type  3:  V =  1.3484D-07     B =  9.8728D-07
     rms-error for type  4:  V =  1.9848D-07     B =  3.6379D-06
     rms-error for type  5:  V =  3.3628D-07     B =  3.1280D-07
     rms-error for type  6:  V =  2.7508D-07     B =  4.6361D-07
     rms-error for type  7:  V =  2.0246D-07     B =  1.1758D-06
     rms-error for type  8:  V =  5.9265D-07     B =  5.0665D-06
     iter. 155     average:  V =  8.0149D-07     B =  5.0665D-06

     execution time for last iteration        13.375 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 155 ERR 0.801E-06 0.507E-05 EF  0.69989  0.00000 D  28.975 M   0.0190  -0.0006
     ETOT      -3090.30328591    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387213     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220253     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064607     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752904
          Cr     8  24   2  p  3/2     -40.119305     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502651     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471729
          Cr     8  24   3  p  3/2      -2.394941     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722342      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720172       345271.439     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099668       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097274        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174942        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96174000        -1182.142    -0.332
   1   2p1/2 -1/2   1   5      -3.99405244        -6004.248     0.332
   1   2p3/2  1/2  -2   3      -3.96173058         1180.415     0.334
   1   2p1/2  1/2   1   3      -3.99406185         6005.974    -0.334
   1   2p3/2  3/2  -2   3      -3.96172117         3543.832     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    -355.61973668     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972873      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13037990      -154129.192    -0.999
   2   2s1/2  1/2  -1   3     -38.13010927       154130.633     0.999
                                                      1.441    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321234       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314010        -8619.191    -0.332
   2   2p1/2 -1/2   1   5     -31.68606955       -45064.540     0.331
   2   2p3/2  1/2  -2   3     -31.26306789         8611.798     0.333
   2   2p1/2  1/2   1   3     -31.68614041        45071.685    -0.332
   2   2p3/2  3/2  -2   3     -31.26299569        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829008       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750307        21220.305     1.000
                                                     -0.246     0.000

   2   3p3/2 -3/2  -2  14      -1.63638977        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612822        -1002.479    -0.319
   2   3p1/2 -1/2   1   5      -1.68396625        -5172.982     0.319
   2   3p3/2  1/2  -2   3      -1.63586950          975.592     0.347
   2   3p1/2  1/2   1   3      -1.68422541         5199.927    -0.347
   2   3p3/2  3/2  -2   3      -1.63561353         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.223
                                      (S)             1.232
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000587

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932400     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931204      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531478      -180154.330    -0.998
   3   2s1/2  1/2  -1   3     -42.98398362       180161.629     0.998
                                                      7.299    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924222       -30275.494    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889180       -10109.153    -0.331
   3   2p1/2 -1/2   1   5     -36.10883889       -52997.013     0.330
   3   2p3/2  1/2  -2   3     -35.58854185        10075.023     0.334
   3   2p1/2  1/2   1   3     -36.10918161        53029.892    -0.334
   3   2p3/2  3/2  -2   3     -35.58819235        30276.729     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93337875       -25388.174    -1.000
   3   3s1/2  1/2  -1   3      -3.92991677        25385.912     1.000
                                                     -2.262     0.000

   3   3p3/2 -3/2  -2  14      -2.01581081        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463886        -1260.010    -0.283
   3   3p1/2 -1/2   1   5      -2.07501622        -6261.084     0.283
   3   3p3/2  1/2  -2   4      -2.01351084         1148.272     0.381
   3   3p1/2  1/2   1   4      -2.07614759         6373.341    -0.381
   3   3p3/2  3/2  -2   3      -2.01242216         3598.712     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      5.202
                                      (S)             5.230
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001032

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358276     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355701      2312159.527     0.990
                                                      0.491    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046204      -209100.953    -0.998
   4   2s1/2  1/2  -1   3     -48.04758356       209116.924     0.998
                                                     15.971    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477115       -35185.133    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401644       -11764.069    -0.330
   4   2p1/2 -1/2   1   5     -40.73686690       -61849.132     0.328
   4   2p3/2  1/2  -2   3     -40.10326348        11693.952     0.336
   4   2p1/2  1/2   1   3     -40.73760330        61916.512    -0.335
   4   2p3/2  3/2  -2   3     -40.10251226        35187.829     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49205043       -29942.689    -1.000
   4   3s1/2  1/2  -1   3      -4.48528094        29935.832     1.000
                                                     -6.857     0.000

   4   3p3/2 -3/2  -2  14      -2.38499013        -4285.022    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266612        -1544.802    -0.254
   4   3p1/2 -1/2   1   5      -2.45742989        -7444.564     0.253
   4   3p3/2  1/2  -2   4      -2.38047887         1337.250     0.406
   4   3p1/2  1/2   1   4      -2.45962702         7653.658    -0.406
   4   3p3/2  3/2  -2   3      -2.37840678         4283.477     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.562
                                      (S)             9.605
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000798

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299758      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300422       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998223       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998514        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092798        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092881        -1182.342    -0.333
   5   2p1/2 -1/2   1   6      -4.01328506        -6010.929     0.333
   5   2p3/2  1/2  -2   3      -3.98092964         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328422         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093047         3547.256     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    -355.64856714     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855455      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139165      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135236       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400849       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399638        -8615.908    -0.333
   6   2p1/2 -1/2   1   5     -31.71697303       -45066.410     0.332
   6   2p3/2  1/2  -2   3     -31.29398428         8614.666     0.333
   6   2p1/2  1/2   1   3     -31.71698502        45067.627    -0.332
   6   2p3/2  3/2  -2   2     -31.29397217        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226128       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213366        21258.633     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833098         -994.014    -0.331
   6   3p1/2 -1/2   1   5      -1.70655780        -5199.488     0.331
   6   3p3/2  1/2  -2   3      -1.65828583          989.333     0.336
   6   3p1/2  1/2   1   3      -1.70660276         5204.133    -0.336
   6   3p3/2  3/2  -2   3      -1.65824077         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.289
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000245

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610437     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609642      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184346      -180159.399    -0.998
   7   2s1/2  1/2  -1   3     -43.01231436       180156.758     0.998
                                                     -2.640     0.000

   7   2p3/2 -3/2  -2   9     -35.61588074       -30276.192    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600286       -10086.039    -0.333
   7   2p1/2 -1/2   1   5     -36.13641311       -53018.958     0.332
   7   2p3/2  1/2  -2   3     -35.61612504        10097.952     0.332
   7   2p1/2  1/2   1   3     -36.13629357        53007.499    -0.331
   7   2p3/2  3/2  -2   3     -35.61624728        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400946       -25415.239    -1.000
   7   3s1/2  1/2  -1   3      -3.95521750        25416.160     1.000
                                                      0.921    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511763        -3605.858    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550417        -1183.192    -0.350
   7   3p1/2 -1/2   1   5      -2.09747392        -6352.500     0.350
   7   3p3/2  1/2  -2   3      -2.03589560         1221.865     0.316
   7   3p1/2  1/2   1   3      -2.09708107         6313.600    -0.316
   7   3p3/2  3/2  -2   3      -2.03629212         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.734
                                      (S)            -1.743
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000225

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023568     -2312163.042    -0.990
   8   1s1/2  1/2  -1   2    -430.22027082      2312161.862     0.990
                                                     -1.181     0.000

   8   2s1/2 -1/2  -1   7     -48.06098385      -209130.565    -0.998
   8   2s1/2  1/2  -1   3     -48.06823022       209090.222     0.998
                                                    -40.343     0.000

   8   2p3/2 -3/2  -2   9     -40.11646685       -35190.263    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834792       -11642.016    -0.340
   8   2p1/2 -1/2   1   5     -40.75384059       -61967.146     0.339
   8   2p3/2  1/2  -2   3     -40.12023993        11818.209     0.325
   8   2p1/2  1/2   1   3     -40.75199046        61797.870    -0.324
   8   2p3/2  3/2  -2   3     -40.12214307        35183.449     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49415659       -29944.560    -1.000
   8   3s1/2  1/2  -1   3      -4.51114479        29962.131     1.000
                                                     17.571    -0.000

   8   3p3/2 -3/2  -2  14      -2.38668709        -4286.066    -1.000
   8   3p3/2 -1/2  -2   4      -2.39145755        -1244.953    -0.503
   8   3p1/2 -1/2   1   5      -2.47522568        -7754.862     0.503
   8   3p3/2  1/2  -2   4      -2.39684943         1772.907     0.124
   8   3p1/2  1/2   1   4      -2.46980848         7222.935    -0.124
   8   3p3/2  3/2  -2   3      -2.40319542         4290.040     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.849
                                      (S)           -23.953
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001549


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330468627
                  INT       -0.0330468627     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002041799
                  INT       -0.0002041799     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055295
                  INT        0.0000055295     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190931553
                  INT       -0.0190931553     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010316927
                  INT       -0.0010316927     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001095861
                  INT       -0.0001095861     RAT   1.0000000000
 IT   3  charge   DNS        0.0056381427
                  INT        0.0056381427     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041016242
                  INT       -0.0041016242     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000734408
                  INT        0.0000734408     RAT   1.0000000000
 IT   4  charge   DNS        0.0164820631
                  INT        0.0164820631     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040002003
                  INT       -0.0040002003     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156207
                  INT       -0.0000156207     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700961
                  INT       -0.0332700961     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002727008
                  INT       -0.0002727008     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005104
                  INT        0.0000005104     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523798095
                  INT       -0.0523798095     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010528026
                  INT       -0.0010528026     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155624
                  INT        0.0000155624     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486086765
                  INT       -0.0486086765     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001719595
                  INT       -0.0001719595     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000877488
                  INT       -0.0000877488     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345043531
                  INT       -0.0345043531     RAT   1.0000000000
 IT   8  spin     DNS        0.0060864597
                  INT        0.0060864597     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004733330
                  INT       -0.0004733330     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999981239
 <SCF>:     TOTDOSEF    28.9752787964  TOTDOSEFX   28.9752787964

 <CHRDNS>:  TOTNOS       8.9999981239  DQ          -0.0000018761
 <CHRDNS>:  TOTDOS      28.9752787964  TOTDOSX     28.9752787964


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000188 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.69989019


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0218  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0390   0.0009  -0.00138 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0710  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.82
 E_band         1.28638529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.82 s      1.23
  p    2.5367   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5761   2.6067   -0.8145  -0.0129   0.04028 -0.00038    -0.04 cor    1.22
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6304   3.8951   -0.8245  -0.0136   0.04015 -0.00041    -2.93 v+c   -1.70
 E_band         2.22561915 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.62 s      5.23
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1338   3.5932   -0.3536  -0.0538   0.01327  0.00077     0.40 cor    5.20
  f    0.3562   0.0633    0.0079   0.0006  -0.00019  0.00002   -0.01
 sum  19.9806   4.9877   -0.3517  -0.0558   0.01325  0.00075    -5.25 v+c   -0.05
 E_band         2.87468080 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.14 s      9.60
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0985   4.5978    0.2678  -0.0960  -0.01743  0.00083     0.71 cor    9.56
  f    0.3438   0.0604    0.0076   0.0006  -0.00019  0.00002   -0.01
 sum  17.8617   6.0656    0.2748  -0.0991  -0.01740  0.00081    -7.44 v+c    2.12
 E_band         3.50521642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0219  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.33 v+c    1.38
 E_band         1.26222457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0111  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3528   2.5898    0.2751  -0.0027  -0.01281  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8128   3.9391    0.2922  -0.0050  -0.01321  0.00009    -0.67 v+c   -0.38
 E_band         2.15843542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.74
  p    1.8154   0.7871    0.0132  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3598   3.5850    0.5182   0.0181  -0.01763 -0.00056    -0.22 cor   -1.73
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7223   5.0295    0.5376   0.0167  -0.01803 -0.00056     0.64 v+c   -1.09
 E_band         2.80031546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.61 s    -23.95
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2951   4.6082    0.8201   0.2398   0.07456 -0.00354    -2.37 cor  -23.85
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6386   6.1095    0.8371   0.2439   0.07422 -0.00356    11.19 v+c  -12.65
 E_band         3.45143023 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9753   9.0000             0.0190           -0.00060
 E_band         4.88188456 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320090037523     
 <SCF>:   QEL    21.895128740555055     
 <SCF>:   QEL    22.987733131319828     
 <SCF>:   QEL    24.065613191561479     
 <SCF>:   QEL    13.014624084221191     
 <SCF>:   QEL    21.939063601418013     
 <SCF>:   QEL    23.029490903987842     
 <SCF>:   QEL    24.109485799868114     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10949   0.10949  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.1999D-07     B =  4.7227D-07
     rms-error for type  2:  V =  7.0971D-07     B =  8.9900D-07
     rms-error for type  3:  V =  4.8727D-07     B =  1.0405D-06
     rms-error for type  4:  V =  3.2793D-07     B =  3.4724D-06
     rms-error for type  5:  V =  2.3520D-07     B =  2.3236D-07
     rms-error for type  6:  V =  1.0347D-07     B =  3.2753D-07
     rms-error for type  7:  V =  4.9638D-07     B =  1.5630D-06
     rms-error for type  8:  V =  8.4850D-07     B =  4.8001D-06
     iter. 156     average:  V =  8.4850D-07     B =  4.8001D-06

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 156 ERR 0.849E-06 0.480E-05 EF  0.69989  0.00000 D  28.975 M   0.0190  -0.0006
     ETOT      -3090.30328591    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220252     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064605     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119303     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722329      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720153       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099654       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097253        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174928        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173984        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405225        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173040         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406169         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172096         3543.832     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    -355.61973703     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972906      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038042      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321281       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314040        -8619.200    -0.332
   2   2p1/2 -1/2   1   5     -31.68606968       -45064.531     0.331
   2   2p3/2  1/2  -2   3     -31.26306801         8611.789     0.333
   2   2p1/2  1/2   1   3     -31.68614071        45071.694    -0.332
   2   2p3/2  3/2  -2   3     -31.26299564        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829123       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750232        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639091        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612872        -1002.512    -0.319
   2   3p1/2 -1/2   1   5      -1.68396616        -5172.948     0.319
   2   3p3/2  1/2  -2   3      -1.63586938          975.561     0.348
   2   3p1/2  1/2   1   3      -1.68422594         5199.958    -0.347
   2   3p3/2  3/2  -2   3      -1.63561280         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.235
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932421     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931223      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531631      -180154.321    -0.998
   3   2s1/2  1/2  -1   3     -42.98398199       180161.638     0.998
                                                      7.317    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924344       -30275.493    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889219       -10109.193    -0.331
   3   2p1/2 -1/2   1   5     -36.10883846       -52996.974     0.330
   3   2p3/2  1/2  -2   3     -35.58854141        10074.982     0.334
   3   2p1/2  1/2   1   3     -36.10918200        53029.931    -0.334
   3   2p3/2  3/2  -2   3     -35.58819108        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338273       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991255        25385.909     1.000
                                                     -2.267     0.000

   3   3p3/2 -3/2  -2  14      -2.01581471        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463988        -1260.164    -0.283
   3   3p1/2 -1/2   1   5      -2.07501496        -6260.929     0.283
   3   3p3/2  1/2  -2   4      -2.01350920         1148.160     0.381
   3   3p1/2  1/2   1   4      -2.07614901         6373.453    -0.381
   3   3p3/2  3/2  -2   3      -2.01241803         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.214
                                      (S)             5.243
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358298     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355716      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046535      -209100.935    -0.998
   4   2s1/2  1/2  -1   3     -48.04757997       209116.944     0.998
                                                     16.009    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477375       -35185.129    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401723       -11764.154    -0.330
   4   2p1/2 -1/2   1   5     -40.73686592       -61849.050     0.328
   4   2p3/2  1/2  -2   3     -40.10326246        11693.869     0.336
   4   2p1/2  1/2   1   3     -40.73760409        61916.592    -0.335
   4   2p3/2  3/2  -2   3     -40.10250944        35187.832     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49205838       -29942.697    -1.000
   4   3s1/2  1/2  -1   3      -4.48527261        29935.824     1.000
                                                     -6.873     0.000

   4   3p3/2 -3/2  -2  14      -2.38499786        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266795        -1545.115    -0.253
   4   3p1/2 -1/2   1   5      -2.45742770        -7444.249     0.253
   4   3p3/2  1/2  -2   4      -2.38047548         1337.061     0.406
   4   3p1/2  1/2   1   4      -2.45963007         7653.849    -0.406
   4   3p3/2  3/2  -2   3      -2.37839870         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.585
                                      (S)             9.628
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000800

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299746      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300411       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998212       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998504        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092788        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092871        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328496        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092954         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328411         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093037         3547.256     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    -355.64856716     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855454      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139159      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135220       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400844       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399631        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697293       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398417         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698494        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397204        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226130       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213336        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837624        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833089         -994.020    -0.331
   6   3p1/2 -1/2   1   5      -1.70655761        -5199.482     0.331
   6   3p3/2  1/2  -2   3      -1.65828564          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660268         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824046         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610440     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609643      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184283      -180159.402    -0.998
   7   2s1/2  1/2  -1   3     -43.01231473       180156.756     0.998
                                                     -2.646     0.000

   7   2p3/2 -3/2  -2   9     -35.61588024       -30276.192    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600262       -10086.026    -0.333
   7   2p1/2 -1/2   1   5     -36.13641313       -53018.971     0.332
   7   2p3/2  1/2  -2   3     -35.61612506        10097.965     0.332
   7   2p1/2  1/2   1   3     -36.13629334        53007.487    -0.331
   7   2p3/2  3/2  -2   3     -35.61624756        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400796       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521859        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511618        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550352        -1183.153    -0.350
   7   3p1/2 -1/2   1   5      -2.09747416        -6352.539     0.350
   7   3p3/2  1/2  -2   3      -2.03589579         1221.909     0.316
   7   3p1/2  1/2   1   3      -2.09708046         6313.556    -0.316
   7   3p3/2  3/2  -2   3      -2.03629317         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.738
                                      (S)            -1.747
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023393     -2312163.044    -0.990
   8   1s1/2  1/2  -1   2    -430.22026916      2312161.861     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097312      -209130.614    -0.998
   8   2s1/2  1/2  -1   3     -48.06823711       209090.173     0.998
                                                    -40.441     0.000

   8   2p3/2 -3/2  -2   9     -40.11645804       -35190.271    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834366       -11641.807    -0.340
   8   2p1/2 -1/2   1   5     -40.75384099       -61967.346     0.339
   8   2p3/2  1/2  -2   3     -40.12024027        11818.429     0.325
   8   2p1/2  1/2   1   3     -40.75198636        61797.658    -0.324
   8   2p3/2  3/2  -2   3     -40.12214806        35183.441     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49413474       -29944.535    -1.000
   8   3s1/2  1/2  -1   3      -4.51116423        29962.149     1.000
                                                     17.613    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666591        -4286.060    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144633        -1244.669    -0.503
   8   3p1/2 -1/2   1   5      -2.47523468        -7755.150     0.503
   8   3p3/2  1/2  -2   4      -2.39685079         1773.946     0.123
   8   3p1/2  1/2   1   4      -2.46980485         7221.889    -0.123
   8   3p3/2  3/2  -2   3      -2.40321437         4290.044     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.907
                                      (S)           -24.011
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001553


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330467037
                  INT       -0.0330467037     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002046598
                  INT       -0.0002046598     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055419
                  INT        0.0000055419     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190943729
                  INT       -0.0190943729     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010341442
                  INT       -0.0010341442     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001098416
                  INT       -0.0001098416     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378728
                  INT        0.0056378728     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041114355
                  INT       -0.0041114355     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736211
                  INT        0.0000736211     RAT   1.0000000000
 IT   4  charge   DNS        0.0164817251
                  INT        0.0164817251     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040097757
                  INT       -0.0040097757     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156541
                  INT       -0.0000156541     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700815
                  INT       -0.0332700815     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002733461
                  INT       -0.0002733461     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005112
                  INT        0.0000005112     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796616
                  INT       -0.0523796616     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010552928
                  INT       -0.0010552928     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155988
                  INT        0.0000155988     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486080754
                  INT       -0.0486080754     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723609
                  INT       -0.0001723609     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000879526
                  INT       -0.0000879526     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345015978
                  INT       -0.0345015978     RAT   1.0000000000
 IT   8  spin     DNS        0.0061011931
                  INT        0.0061011931     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004744244
                  INT       -0.0004744244     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999979978
 <SCF>:     TOTDOSEF    28.9753795746  TOTDOSEFX   28.9753795746

 <CHRDNS>:  TOTNOS       8.9999979978  DQ          -0.0000020022
 <CHRDNS>:  TOTDOS      28.9753795746  TOTDOSX     28.9753795746


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000200 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69989026


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8164  -0.0129   0.04037 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6306   3.8951   -0.8265  -0.0137   0.04025 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.24
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1339   3.5932   -0.3545  -0.0539   0.01330  0.00077     0.40 cor    5.21
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3525  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.16 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2685  -0.0963  -0.01748  0.00083     0.71 cor    9.58
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2755  -0.0993  -0.01744  0.00081    -7.46 v+c    2.12
 E_band         3.50521618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222489 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3528   2.5898    0.2757  -0.0028  -0.01284  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8129   3.9391    0.2929  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5194   0.0182  -0.01767 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7224   5.0295    0.5388   0.0167  -0.01807 -0.00056     0.64 v+c   -1.10
 E_band         2.80031634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.64 s    -24.01
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2948   4.6082    0.8220   0.2403   0.07475 -0.00355    -2.38 cor  -23.91
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6383   6.1095    0.8390   0.2445   0.07440 -0.00357    11.22 v+c  -12.69
 E_band         3.45142751 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0190           -0.00060
 E_band         4.88188466 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320326198763     
 <SCF>:   QEL    21.895128639954081     
 <SCF>:   QEL    22.987733140895397     
 <SCF>:   QEL    24.065612988499794     
 <SCF>:   QEL    13.014624237405831     
 <SCF>:   QEL    21.939063796107106     
 <SCF>:   QEL    23.029491094825314     
 <SCF>:   QEL    24.109484956809222     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.4604D-07     B =  6.1149D-07
     rms-error for type  2:  V =  1.4504D-06     B =  9.8703D-07
     rms-error for type  3:  V =  1.8720D-07     B =  1.1089D-06
     rms-error for type  4:  V =  1.0354D-06     B =  3.2705D-06
     rms-error for type  5:  V =  4.3801D-07     B =  2.2125D-07
     rms-error for type  6:  V =  5.6956D-07     B =  1.8779D-07
     rms-error for type  7:  V =  8.4479D-07     B =  1.9646D-06
     rms-error for type  8:  V =  6.3275D-07     B =  4.5544D-06
     iter. 157     average:  V =  1.4504D-06     B =  4.5544D-06

     execution time for last iteration        13.393 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 157 ERR 0.145E-05 0.455E-05 EF  0.69989  0.00000 D  28.975 M   0.0190  -0.0006
     ETOT      -3090.30328592    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220252     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064605     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752903
          Cr     8  24   2  p  3/2     -40.119303     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722330      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720154       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099655       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097254        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174929        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173985        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405226        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173041         1180.413     0.334
   1   2p1/2  1/2   1   3      -3.99406170         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172098         3543.832     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    -355.61973695     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972898      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038037      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321276       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314036        -8619.199    -0.332
   2   2p1/2 -1/2   1   5     -31.68606964       -45064.532     0.331
   2   2p3/2  1/2  -2   3     -31.26306797         8611.790     0.333
   2   2p1/2  1/2   1   3     -31.68614066        45071.693    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829116       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750237        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639084        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612869        -1002.510    -0.319
   2   3p1/2 -1/2   1   5      -1.68396616        -5172.950     0.319
   2   3p3/2  1/2  -2   3      -1.63586939          975.563     0.348
   2   3p1/2  1/2   1   3      -1.68422590         5199.956    -0.347
   2   3p3/2  3/2  -2   3      -1.63561284         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.235
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932411     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931212      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531617      -180154.322    -0.998
   3   2s1/2  1/2  -1   3     -42.98398206       180161.637     0.998
                                                      7.315    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924332       -30275.493    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889212       -10109.191    -0.331
   3   2p1/2 -1/2   1   5     -36.10883845       -52996.976     0.330
   3   2p3/2  1/2  -2   3     -35.58854139        10074.985     0.334
   3   2p1/2  1/2   1   3     -36.10918192        53029.928    -0.334
   3   2p3/2  3/2  -2   3     -35.58819112        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338246       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991282        25385.909     1.000
                                                     -2.267     0.000

   3   3p3/2 -3/2  -2  14      -2.01581445        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463981        -1260.154    -0.283
   3   3p1/2 -1/2   1   5      -2.07501504        -6260.940     0.283
   3   3p3/2  1/2  -2   4      -2.01350930         1148.168     0.381
   3   3p1/2  1/2   1   4      -2.07614891         6373.446    -0.381
   3   3p3/2  3/2  -2   3      -2.01241830         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.213
                                      (S)             5.242
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358285     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355704      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046508      -209100.936    -0.998
   4   2s1/2  1/2  -1   3     -48.04758016       209116.943     0.998
                                                     16.007    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477353       -35185.130    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401712       -11764.149    -0.330
   4   2p1/2 -1/2   1   5     -40.73686593       -61849.055     0.328
   4   2p3/2  1/2  -2   3     -40.10326247        11693.874     0.336
   4   2p1/2  1/2   1   3     -40.73760399        61916.587    -0.335
   4   2p3/2  3/2  -2   3     -40.10250958        35187.832     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49205784       -29942.696    -1.000
   4   3s1/2  1/2  -1   3      -4.48527316        29935.824     1.000
                                                     -6.872     0.000

   4   3p3/2 -3/2  -2  14      -2.38499735        -4285.023    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266782        -1545.094    -0.253
   4   3p1/2 -1/2   1   5      -2.45742784        -7444.270     0.253
   4   3p3/2  1/2  -2   4      -2.38047570         1337.073     0.406
   4   3p1/2  1/2   1   4      -2.45962986         7653.836    -0.406
   4   3p3/2  3/2  -2   3      -2.37839923         4283.476     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.583
                                      (S)             9.627
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000800

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299746      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300411       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998212       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998504        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092788        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092871        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328496        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092954         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328411         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093036         3547.256     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    -355.64856711     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855449      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139158      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135219       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400843       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399629        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697291       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398416         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698493        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397202        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226129       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213338        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833089         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655762        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828564          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660268         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824048         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610434     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609637      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184284      -180159.402    -0.998
   7   2s1/2  1/2  -1   3     -43.01231468       180156.756     0.998
                                                     -2.646     0.000

   7   2p3/2 -3/2  -2   9     -35.61588024       -30276.192    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600261       -10086.027    -0.333
   7   2p1/2 -1/2   1   5     -36.13641309       -53018.970     0.332
   7   2p3/2  1/2  -2   3     -35.61612503        10097.964     0.332
   7   2p1/2  1/2   1   3     -36.13629332        53007.488    -0.331
   7   2p3/2  3/2  -2   3     -35.61624751        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400805       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521851        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511627        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550356        -1183.156    -0.350
   7   3p1/2 -1/2   1   5      -2.09747414        -6352.537     0.350
   7   3p3/2  1/2  -2   3      -2.03589578         1221.906     0.316
   7   3p1/2  1/2   1   3      -2.09708050         6313.559    -0.316
   7   3p3/2  3/2  -2   3      -2.03629310         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.738
                                      (S)            -1.747
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023405     -2312163.044    -0.990
   8   1s1/2  1/2  -1   2    -430.22026927      2312161.861     0.990
                                                     -1.183     0.000

   8   2s1/2 -1/2  -1   7     -48.06097385      -209130.611    -0.998
   8   2s1/2  1/2  -1   3     -48.06823666       209090.176     0.998
                                                    -40.435     0.000

   8   2p3/2 -3/2  -2   9     -40.11645864       -35190.271    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834395       -11641.821    -0.340
   8   2p1/2 -1/2   1   5     -40.75384097       -61967.333     0.339
   8   2p3/2  1/2  -2   3     -40.12024025        11818.414     0.325
   8   2p1/2  1/2   1   3     -40.75198664        61797.672    -0.324
   8   2p3/2  3/2  -2   3     -40.12214774        35183.441     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49413618       -29944.537    -1.000
   8   3s1/2  1/2  -1   3      -4.51116293        29962.148     1.000
                                                     17.611    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666731        -4286.061    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144707        -1244.687    -0.503
   8   3p1/2 -1/2   1   5      -2.47523408        -7755.131     0.503
   8   3p3/2  1/2  -2   4      -2.39685070         1773.877     0.124
   8   3p1/2  1/2   1   4      -2.46980508         7221.959    -0.123
   8   3p3/2  3/2  -2   3      -2.40321310         4290.044     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.903
                                      (S)           -24.008
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001552


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330467341
                  INT       -0.0330467341     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002046274
                  INT       -0.0002046274     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055411
                  INT        0.0000055411     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190941904
                  INT       -0.0190941904     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010340002
                  INT       -0.0010340002     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001098237
                  INT       -0.0001098237     RAT   1.0000000000
 IT   3  charge   DNS        0.0056379046
                  INT        0.0056379046     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041107905
                  INT       -0.0041107905     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736093
                  INT        0.0000736093     RAT   1.0000000000
 IT   4  charge   DNS        0.0164816863
                  INT        0.0164816863     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040091393
                  INT       -0.0040091393     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156520
                  INT       -0.0000156520     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700922
                  INT       -0.0332700922     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002733041
                  INT       -0.0002733041     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005111
                  INT        0.0000005111     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523797054
                  INT       -0.0523797054     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010551272
                  INT       -0.0010551272     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155960
                  INT        0.0000155960     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486081761
                  INT       -0.0486081761     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723313
                  INT       -0.0001723313     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000879398
                  INT       -0.0000879398     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345018583
                  INT       -0.0345018583     RAT   1.0000000000
 IT   8  spin     DNS        0.0061002219
                  INT        0.0061002219     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004743533
                  INT       -0.0004743533     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000351
 <SCF>:     TOTDOSEF    28.9753474234  TOTDOSEFX   28.9753474234

 <CHRDNS>:  TOTNOS       9.0000000351  DQ           0.0000000351
 <CHRDNS>:  TOTDOS      28.9753474234  TOTDOSX     28.9753474234


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69989026


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0390   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.82
 E_band         1.28638577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8163  -0.0129   0.04037 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6306   3.8951   -0.8263  -0.0137   0.04024 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.24
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1339   3.5932   -0.3544  -0.0539   0.01330  0.00077     0.40 cor    5.21
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3525  -0.0560   0.01328  0.00075    -5.27 v+c   -0.05
 E_band         2.87468120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.16 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2684  -0.0963  -0.01747  0.00083     0.71 cor    9.58
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2755  -0.0993  -0.01744  0.00081    -7.46 v+c    2.12
 E_band         3.50521621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3528   2.5898    0.2757  -0.0028  -0.01284  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8129   3.9391    0.2929  -0.0050  -0.01323  0.00009    -0.67 v+c   -0.38
 E_band         2.15843592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5194   0.0182  -0.01767 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7224   5.0295    0.5388   0.0167  -0.01807 -0.00056     0.64 v+c   -1.10
 E_band         2.80031628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.64 s    -24.01
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2948   4.6082    0.8219   0.2403   0.07473 -0.00355    -2.38 cor  -23.90
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6383   6.1095    0.8389   0.2445   0.07439 -0.00357    11.22 v+c  -12.68
 E_band         3.45142767 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9753   9.0000             0.0190           -0.00060
 E_band         4.88188467 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320314136975     
 <SCF>:   QEL    21.895128751282471     
 <SCF>:   QEL    22.987733193735295     
 <SCF>:   QEL    24.065613007063536     
 <SCF>:   QEL    13.014624220959796     
 <SCF>:   QEL    21.939063776170446     
 <SCF>:   QEL    23.029491070056363     
 <SCF>:   QEL    24.109484948508495     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.2793D-08     B =  6.0341D-07
     rms-error for type  2:  V =  2.2479D-06     B =  9.8895D-07
     rms-error for type  3:  V =  3.0071D-07     B =  1.1106D-06
     rms-error for type  4:  V =  1.1315D-06     B =  3.2766D-06
     rms-error for type  5:  V =  4.8187D-07     B =  2.2106D-07
     rms-error for type  6:  V =  6.4010D-07     B =  2.0503D-07
     rms-error for type  7:  V =  7.3176D-07     B =  1.9346D-06
     rms-error for type  8:  V =  1.5806D-07     B =  4.5798D-06
     iter. 158     average:  V =  2.2479D-06     B =  4.5798D-06

     execution time for last iteration        13.408 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 158 ERR 0.225E-05 0.458E-05 EF  0.69989 -0.00000 D  28.975 M   0.0190  -0.0006
     ETOT      -3090.30328592    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103642     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013285
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220252     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064605     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752903
          Cr     8  24   2  p  3/2     -40.119303     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722330      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720154       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099655       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097254        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174929        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173985        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405226        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173041         1180.413     0.334
   1   2p1/2  1/2   1   3      -3.99406170         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172098         3543.832     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    -355.61973692     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972896      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038036      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010912       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321275       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314035        -8619.199    -0.332
   2   2p1/2 -1/2   1   5     -31.68606963       -45064.532     0.331
   2   2p3/2  1/2  -2   3     -31.26306796         8611.789     0.333
   2   2p1/2  1/2   1   3     -31.68614065        45071.693    -0.332
   2   2p3/2  3/2  -2   3     -31.26299561        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829116       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750236        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639084        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612869        -1002.510    -0.319
   2   3p1/2 -1/2   1   5      -1.68396616        -5172.950     0.319
   2   3p3/2  1/2  -2   3      -1.63586939          975.563     0.348
   2   3p1/2  1/2   1   3      -1.68422590         5199.956    -0.347
   2   3p3/2  3/2  -2   3      -1.63561284         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.235
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932409     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931211      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531616      -180154.322    -0.998
   3   2s1/2  1/2  -1   3     -42.98398205       180161.637     0.998
                                                      7.315    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924331       -30275.493    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889211       -10109.191    -0.331
   3   2p1/2 -1/2   1   5     -36.10883844       -52996.976     0.330
   3   2p3/2  1/2  -2   3     -35.58854138        10074.985     0.334
   3   2p1/2  1/2   1   3     -36.10918192        53029.928    -0.334
   3   2p3/2  3/2  -2   3     -35.58819111        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338246       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991282        25385.909     1.000
                                                     -2.267     0.000

   3   3p3/2 -3/2  -2  14      -2.01581445        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01463981        -1260.154    -0.283
   3   3p1/2 -1/2   1   5      -2.07501504        -6260.939     0.283
   3   3p3/2  1/2  -2   4      -2.01350930         1148.167     0.381
   3   3p1/2  1/2   1   4      -2.07614891         6373.446    -0.381
   3   3p3/2  3/2  -2   3      -2.01241830         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.213
                                      (S)             5.242
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358283     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355702      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046508      -209100.936    -0.998
   4   2s1/2  1/2  -1   3     -48.04758015       209116.943     0.998
                                                     16.007    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477352       -35185.130    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401711       -11764.149    -0.330
   4   2p1/2 -1/2   1   5     -40.73686592       -61849.055     0.328
   4   2p3/2  1/2  -2   3     -40.10326246        11693.874     0.336
   4   2p1/2  1/2   1   3     -40.73760398        61916.587    -0.335
   4   2p3/2  3/2  -2   3     -40.10250957        35187.832     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49205785       -29942.696    -1.000
   4   3s1/2  1/2  -1   3      -4.48527316        29935.824     1.000
                                                     -6.872     0.000

   4   3p3/2 -3/2  -2  14      -2.38499735        -4285.023    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266782        -1545.094    -0.253
   4   3p1/2 -1/2   1   5      -2.45742784        -7444.270     0.253
   4   3p3/2  1/2  -2   4      -2.38047570         1337.073     0.406
   4   3p1/2  1/2   1   4      -2.45962986         7653.836    -0.406
   4   3p3/2  3/2  -2   3      -2.37839923         4283.476     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.583
                                      (S)             9.627
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000800

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299746      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300411       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998212       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998504        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092788        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092871        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328496        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092954         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328411         6010.772    -0.333
   5   2p3/2  3/2  -2   2      -3.98093037         3547.256     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    -355.64856710     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855448      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139157      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135219       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400842       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399628        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697291       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398415         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698492        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397202        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226129       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213337        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833089         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655761        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828564          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660268         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824048         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610433     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609636      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184284      -180159.402    -0.998
   7   2s1/2  1/2  -1   3     -43.01231468       180156.756     0.998
                                                     -2.646     0.000

   7   2p3/2 -3/2  -2   9     -35.61588024       -30276.192    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600260       -10086.027    -0.333
   7   2p1/2 -1/2   1   5     -36.13641309       -53018.970     0.332
   7   2p3/2  1/2  -2   3     -35.61612503        10097.964     0.332
   7   2p1/2  1/2   1   3     -36.13629332        53007.488    -0.331
   7   2p3/2  3/2  -2   3     -35.61624751        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400806       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521851        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511627        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550356        -1183.156    -0.350
   7   3p1/2 -1/2   1   5      -2.09747414        -6352.536     0.350
   7   3p3/2  1/2  -2   3      -2.03589577         1221.906     0.316
   7   3p1/2  1/2   1   3      -2.09708050         6313.559    -0.316
   7   3p3/2  3/2  -2   3      -2.03629310         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.738
                                      (S)            -1.747
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023405     -2312163.044    -0.990
   8   1s1/2  1/2  -1   2    -430.22026927      2312161.861     0.990
                                                     -1.183     0.000

   8   2s1/2 -1/2  -1   7     -48.06097384      -209130.611    -0.998
   8   2s1/2  1/2  -1   3     -48.06823668       209090.176     0.998
                                                    -40.435     0.000

   8   2p3/2 -3/2  -2   9     -40.11645863       -35190.271    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834395       -11641.821    -0.340
   8   2p1/2 -1/2   1   5     -40.75384098       -61967.333     0.339
   8   2p3/2  1/2  -2   3     -40.12024026        11818.414     0.325
   8   2p1/2  1/2   1   3     -40.75198664        61797.672    -0.324
   8   2p3/2  3/2  -2   3     -40.12214775        35183.441     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49413616       -29944.537    -1.000
   8   3s1/2  1/2  -1   3      -4.51116296        29962.148     1.000
                                                     17.611    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666729        -4286.061    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144706        -1244.687    -0.503
   8   3p1/2 -1/2   1   5      -2.47523409        -7755.131     0.503
   8   3p3/2  1/2  -2   4      -2.39685070         1773.878     0.124
   8   3p1/2  1/2   1   4      -2.46980508         7221.958    -0.123
   8   3p3/2  3/2  -2   3      -2.40321313         4290.044     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.903
                                      (S)           -24.008
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001552


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330467336
                  INT       -0.0330467336     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002046281
                  INT       -0.0002046281     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055411
                  INT        0.0000055411     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190941928
                  INT       -0.0190941928     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010340041
                  INT       -0.0010340041     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001098239
                  INT       -0.0001098239     RAT   1.0000000000
 IT   3  charge   DNS        0.0056379042
                  INT        0.0056379042     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041108002
                  INT       -0.0041108002     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736094
                  INT        0.0000736094     RAT   1.0000000000
 IT   4  charge   DNS        0.0164816875
                  INT        0.0164816875     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040091487
                  INT       -0.0040091487     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156519
                  INT       -0.0000156519     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700920
                  INT       -0.0332700920     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002733048
                  INT       -0.0002733048     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005111
                  INT        0.0000005111     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523797045
                  INT       -0.0523797045     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010551305
                  INT       -0.0010551305     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000155960
                  INT        0.0000155960     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486081744
                  INT       -0.0486081744     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723344
                  INT       -0.0001723344     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000879399
                  INT       -0.0000879399     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345018543
                  INT       -0.0345018543     RAT   1.0000000000
 IT   8  spin     DNS        0.0061002362
                  INT        0.0061002362     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004743545
                  INT       -0.0004743545     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000021
 <SCF>:     TOTDOSEF    28.9753479482  TOTDOSEFX   28.9753479482

 <CHRDNS>:  TOTNOS       9.0000000021  DQ           0.0000000021
 <CHRDNS>:  TOTDOS      28.9753479482  TOTDOSX     28.9753479482


 *******************************************************************************

 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    0.69989026


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00054 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0390   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.82
 E_band         1.28638577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8163  -0.0129   0.04037 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6306   3.8951   -0.8263  -0.0137   0.04024 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.24
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1339   3.5932   -0.3544  -0.0539   0.01330  0.00077     0.40 cor    5.21
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3525  -0.0560   0.01328  0.00075    -5.27 v+c   -0.05
 E_band         2.87468120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.16 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2684  -0.0963  -0.01747  0.00083     0.71 cor    9.58
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2755  -0.0993  -0.01744  0.00081    -7.46 v+c    2.12
 E_band         3.50521621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3528   2.5898    0.2757  -0.0028  -0.01284  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8129   3.9391    0.2929  -0.0050  -0.01323  0.00009    -0.67 v+c   -0.38
 E_band         2.15843592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5194   0.0182  -0.01767 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7224   5.0295    0.5388   0.0167  -0.01807 -0.00056     0.64 v+c   -1.10
 E_band         2.80031628 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.64 s    -24.01
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2948   4.6082    0.8219   0.2403   0.07473 -0.00355    -2.38 cor  -23.90
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6383   6.1095    0.8389   0.2445   0.07439 -0.00357    11.22 v+c  -12.68
 E_band         3.45142766 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9753   9.0000             0.0190           -0.00060
 E_band         4.88188467 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320314466400     
 <SCF>:   QEL    21.895128762431007     
 <SCF>:   QEL    22.987733200498418     
 <SCF>:   QEL    24.065613006268507     
 <SCF>:   QEL    13.014624221683421     
 <SCF>:   QEL    21.939063778292685     
 <SCF>:   QEL    23.029491069923701     
 <SCF>:   QEL    24.109484935232178     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  8.1709D-08     B =  6.0922D-07
     rms-error for type  2:  V =  2.3790D-06     B =  1.0002D-06
     rms-error for type  3:  V =  3.6343D-07     B =  1.1109D-06
     rms-error for type  4:  V =  1.1669D-06     B =  3.2736D-06
     rms-error for type  5:  V =  5.0723D-07     B =  2.2386D-07
     rms-error for type  6:  V =  6.8686D-07     B =  2.0586D-07
     rms-error for type  7:  V =  7.2032D-07     B =  1.9412D-06
     rms-error for type  8:  V =  1.8450D-07     B =  4.5886D-06
     iter. 159     average:  V =  2.3790D-06     B =  4.5886D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 159 ERR 0.238E-05 0.459E-05 EF  0.69989 -0.00000 D  28.975 M   0.0190  -0.0006
     ETOT      -3090.30328592    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750985     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064605     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119303     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722328      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720151       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099652       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097251        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174927        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173982        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405223        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173038         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406168         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172094         3543.832     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    -355.61973703     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972906      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038048      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010912       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321286       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314043        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606968       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306801         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614073        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829137       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639104        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612878        -1002.517    -0.319
   2   3p1/2 -1/2   1   5      -1.68396614        -5172.943     0.319
   2   3p3/2  1/2  -2   3      -1.63586936          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422600         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932409     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931210      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531643      -180154.320    -0.998
   3   2s1/2  1/2  -1   3     -42.98398171       180161.639     0.998
                                                      7.319    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924352       -30275.493    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889216       -10109.199    -0.331
   3   2p1/2 -1/2   1   5     -36.10883833       -52996.969     0.330
   3   2p3/2  1/2  -2   3     -35.58854127        10074.977     0.334
   3   2p1/2  1/2   1   3     -36.10918196        53029.935    -0.334
   3   2p3/2  3/2  -2   3     -35.58819084        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338322       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991200        25385.909     1.000
                                                     -2.268     0.000

   3   3p3/2 -3/2  -2  14      -2.01581519        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464000        -1260.184    -0.283
   3   3p1/2 -1/2   1   5      -2.07501479        -6260.910     0.283
   3   3p3/2  1/2  -2   4      -2.01350898         1148.146     0.381
   3   3p1/2  1/2   1   4      -2.07614918         6373.468    -0.381
   3   3p3/2  3/2  -2   3      -2.01241750         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.215
                                      (S)             5.244
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358283     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355701      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046570      -209100.932    -0.998
   4   2s1/2  1/2  -1   3     -48.04757942       209116.947     0.998
                                                     16.014    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477400       -35185.129    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401724       -11764.165    -0.330
   4   2p1/2 -1/2   1   5     -40.73686570       -61849.039     0.328
   4   2p3/2  1/2  -2   3     -40.10326223        11693.858     0.336
   4   2p1/2  1/2   1   3     -40.73760410        61916.603    -0.335
   4   2p3/2  3/2  -2   3     -40.10250898        35187.832     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49205940       -29942.698    -1.000
   4   3s1/2  1/2  -1   3      -4.48527152        29935.822     1.000
                                                     -6.875     0.000

   4   3p3/2 -3/2  -2  14      -2.38499886        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266818        -1545.156    -0.253
   4   3p1/2 -1/2   1   5      -2.45742741        -7444.208     0.253
   4   3p3/2  1/2  -2   4      -2.38047503         1337.036     0.406
   4   3p1/2  1/2   1   4      -2.45963046         7653.873    -0.406
   4   3p3/2  3/2  -2   3      -2.37839764         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.588
                                      (S)             9.631
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000800

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299742      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300408       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998209       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998501        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092784        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092867        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328492        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092950         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328408         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093033         3547.256     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    -355.64856711     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855448      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139156      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135216       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400841       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399627        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697289       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398413         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698491        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397199        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226129       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833087         -994.020    -0.331
   6   3p1/2 -1/2   1   5      -1.70655757        -5199.482     0.331
   6   3p3/2  1/2  -2   3      -1.65828560          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660266         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610431     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609634      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184269      -180159.402    -0.998
   7   2s1/2  1/2  -1   3     -43.01231474       180156.755     0.998
                                                     -2.647     0.000

   7   2p3/2 -3/2  -2   9     -35.61588012       -30276.192    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600254       -10086.024    -0.333
   7   2p1/2 -1/2   1   5     -36.13641308       -53018.972     0.332
   7   2p3/2  1/2  -2   3     -35.61612501        10097.967     0.332
   7   2p1/2  1/2   1   3     -36.13629325        53007.485    -0.331
   7   2p3/2  3/2  -2   3     -35.61624755        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400774       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521873        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511596        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550343        -1183.148    -0.350
   7   3p1/2 -1/2   1   5      -2.09747418        -6352.545     0.350
   7   3p3/2  1/2  -2   3      -2.03589581         1221.915     0.316
   7   3p1/2  1/2   1   3      -2.09708037         6313.550    -0.316
   7   3p3/2  3/2  -2   3      -2.03629331         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.739
                                      (S)            -1.748
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023372     -2312163.044    -0.990
   8   1s1/2  1/2  -1   2    -430.22026896      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097178      -209130.621    -0.998
   8   2s1/2  1/2  -1   3     -48.06823798       209090.167     0.998
                                                    -40.454     0.000

   8   2p3/2 -3/2  -2   9     -40.11645694       -35190.272    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834313       -11641.781    -0.340
   8   2p1/2 -1/2   1   5     -40.75384104       -61967.371     0.339
   8   2p3/2  1/2  -2   3     -40.12024031        11818.456     0.325
   8   2p1/2  1/2   1   3     -40.75198585        61797.632    -0.324
   8   2p3/2  3/2  -2   3     -40.12214869        35183.440     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49413199       -29944.532    -1.000
   8   3s1/2  1/2  -1   3      -4.51116666        29962.151     1.000
                                                     17.619    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666325        -4286.060    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144491        -1244.633    -0.503
   8   3p1/2 -1/2   1   5      -2.47523580        -7755.186     0.503
   8   3p3/2  1/2  -2   4      -2.39685095         1774.077     0.123
   8   3p1/2  1/2   1   4      -2.46980438         7221.758    -0.123
   8   3p3/2  3/2  -2   3      -2.40321673         4290.045     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.914
                                      (S)           -24.019
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001553


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466993
                  INT       -0.0330466993     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047197
                  INT       -0.0002047197     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055435
                  INT        0.0000055435     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190944526
                  INT       -0.0190944526     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010344620
                  INT       -0.0010344620     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001098732
                  INT       -0.0001098732     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378489
                  INT        0.0056378489     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041126799
                  INT       -0.0041126799     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736442
                  INT        0.0000736442     RAT   1.0000000000
 IT   4  charge   DNS        0.0164816334
                  INT        0.0164816334     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040109860
                  INT       -0.0040109860     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156587
                  INT       -0.0000156587     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700874
                  INT       -0.0332700874     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002734279
                  INT       -0.0002734279     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005113
                  INT        0.0000005113     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796706
                  INT       -0.0523796706     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010556045
                  INT       -0.0010556045     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156033
                  INT        0.0000156033     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486080467
                  INT       -0.0486080467     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723982
                  INT       -0.0001723982     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000879793
                  INT       -0.0000879793     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345013098
                  INT       -0.0345013098     RAT   1.0000000000
 IT   8  spin     DNS        0.0061030579
                  INT        0.0061030579     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004745627
                  INT       -0.0004745627     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995321
 <SCF>:     TOTDOSEF    28.9753725618  TOTDOSEFX   28.9753725618

 <CHRDNS>:  TOTNOS       8.9999995321  DQ          -0.0000004679
 <CHRDNS>:  TOTDOS      28.9753725618  TOTDOSX     28.9753725618


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000047 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69989028


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638588 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0192  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8167  -0.0130   0.04039 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6306   3.8951   -0.8267  -0.0137   0.04026 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.24
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1339   3.5932   -0.3546  -0.0539   0.01330  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3526  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.16 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0022   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2685  -0.0963  -0.01748  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2756  -0.0994  -0.01745  0.00081    -7.46 v+c    2.12
 E_band         3.50521618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222493 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3528   2.5898    0.2758  -0.0028  -0.01284  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2930  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5196   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5390   0.0167  -0.01808 -0.00056     0.64 v+c   -1.10
 E_band         2.80031646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.02
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8222   0.2404   0.07477 -0.00355    -2.38 cor  -23.91
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8393   0.2446   0.07442 -0.00357    11.22 v+c  -12.69
 E_band         3.45142718 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188470 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320381978643     
 <SCF>:   QEL    21.895128605296897     
 <SCF>:   QEL    22.987733155909691     
 <SCF>:   QEL    24.065612990149983     
 <SCF>:   QEL    13.014624229578736     
 <SCF>:   QEL    21.939063787722944     
 <SCF>:   QEL    23.029491116899464     
 <SCF>:   QEL    24.109484831577500     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328592

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.1625D-07     B =  6.0361D-07
     rms-error for type  2:  V =  1.0294D-06     B =  9.7699D-07
     rms-error for type  3:  V =  1.6491D-07     B =  1.1244D-06
     rms-error for type  4:  V =  9.6796D-07     B =  3.2509D-06
     rms-error for type  5:  V =  2.8661D-07     B =  2.1826D-07
     rms-error for type  6:  V =  3.7213D-07     B =  1.9098D-07
     rms-error for type  7:  V =  6.5267D-07     B =  1.9745D-06
     rms-error for type  8:  V =  5.7176D-07     B =  4.5004D-06
     iter. 160     average:  V =  1.0294D-06     B =  4.5004D-06

     execution time for last iteration        13.379 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 160 ERR 0.103E-05 0.450E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328592    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722326      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720149       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174925        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173980        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405221        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973717     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972919      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010915       154130.636     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314050        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606975       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306807         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614081        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299567        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829148       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750217        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639116        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396614        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586936          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561264         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932419     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931220      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531663      -180154.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98398154       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924369       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889223       -10109.203    -0.331
   3   2p1/2 -1/2   1   5     -36.10883830       -52996.964     0.330
   3   2p3/2  1/2  -2   3     -35.58854124        10074.973     0.334
   3   2p1/2  1/2   1   3     -36.10918203        53029.940    -0.334
   3   2p3/2  3/2  -2   3     -35.58819072        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338368       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991150        25385.908     1.000
                                                     -2.268     0.000

   3   3p3/2 -3/2  -2  14      -2.01581565        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464012        -1260.202    -0.283
   3   3p1/2 -1/2   1   5      -2.07501464        -6260.892     0.282
   3   3p3/2  1/2  -2   4      -2.01350878         1148.133     0.381
   3   3p1/2  1/2   1   4      -2.07614934         6373.481    -0.381
   3   3p3/2  3/2  -2   3      -2.01241701         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358296     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355713      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046615      -209100.930    -0.998
   4   2s1/2  1/2  -1   3     -48.04757899       209116.949     0.998
                                                     16.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477437       -35185.129    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401737       -11764.176    -0.330
   4   2p1/2 -1/2   1   5     -40.73686561       -61849.029     0.328
   4   2p3/2  1/2  -2   3     -40.10326214        11693.847     0.336
   4   2p1/2  1/2   1   3     -40.73760424        61916.613    -0.335
   4   2p3/2  3/2  -2   3     -40.10250866        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206040       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48527047        29935.821     1.000
                                                     -6.877     0.000

   4   3p3/2 -3/2  -2  14      -2.38499983        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266841        -1545.195    -0.253
   4   3p1/2 -1/2   1   5      -2.45742713        -7444.168     0.253
   4   3p3/2  1/2  -2   4      -2.38047460         1337.012     0.406
   4   3p1/2  1/2   1   4      -2.45963084         7653.897    -0.406
   4   3p3/2  3/2  -2   3      -2.37839662         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.590
                                      (S)             9.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299740      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300406       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998207       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998499        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092782        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092865        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328491        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092949         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328406         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093032         3547.256     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    -355.64856716     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855453      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139157      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135216       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400843       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399628        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697290       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398414         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698492        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397200        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226129       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833086         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655755        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828558          989.325     0.336
   6   3p1/2  1/2   1   3      -1.70660265         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610436     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609639      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184262      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231481       180156.755     0.998
                                                     -2.648     0.000

   7   2p3/2 -3/2  -2   9     -35.61588006       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600252       -10086.022    -0.333
   7   2p1/2 -1/2   1   5     -36.13641310       -53018.974     0.332
   7   2p3/2  1/2  -2   3     -35.61612504        10097.969     0.332
   7   2p1/2  1/2   1   3     -36.13629324        53007.484    -0.331
   7   2p3/2  3/2  -2   3     -35.61624761        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400752       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521889        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511575        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550333        -1183.142    -0.350
   7   3p1/2 -1/2   1   5      -2.09747422        -6352.550     0.350
   7   3p3/2  1/2  -2   3      -2.03589584         1221.921     0.316
   7   3p1/2  1/2   1   3      -2.09708029         6313.544    -0.316
   7   3p3/2  3/2  -2   3      -2.03629347         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.739
                                      (S)            -1.748
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023351     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026876      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097050      -209130.626    -0.998
   8   2s1/2  1/2  -1   3     -48.06823875       209090.161     0.998
                                                    -40.465     0.000

   8   2p3/2 -3/2  -2   9     -40.11645589       -35190.273    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834261       -11641.757    -0.340
   8   2p1/2 -1/2   1   5     -40.75384106       -61967.395     0.339
   8   2p3/2  1/2  -2   3     -40.12024033        11818.482     0.325
   8   2p1/2  1/2   1   3     -40.75198534        61797.607    -0.324
   8   2p3/2  3/2  -2   3     -40.12214925        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412943       -29944.529    -1.000
   8   3s1/2  1/2  -1   3      -4.51116893        29962.153     1.000
                                                     17.624    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666077        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144359        -1244.600    -0.503
   8   3p1/2 -1/2   1   5      -2.47523685        -7755.220     0.503
   8   3p3/2  1/2  -2   4      -2.39685111         1774.198     0.123
   8   3p1/2  1/2   1   4      -2.46980395         7221.636    -0.123
   8   3p3/2  3/2  -2   3      -2.40321895         4290.045     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.921
                                      (S)           -24.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466827
                  INT       -0.0330466827     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047756
                  INT       -0.0002047756     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055450
                  INT        0.0000055450     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190945861
                  INT       -0.0190945861     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347384
                  INT       -0.0010347384     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099037
                  INT       -0.0001099037     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378203
                  INT        0.0056378203     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041138461
                  INT       -0.0041138461     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736660
                  INT        0.0000736660     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815851
                  INT        0.0164815851     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040121246
                  INT       -0.0040121246     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156635
                  INT       -0.0000156635     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700866
                  INT       -0.0332700866     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735038
                  INT       -0.0002735038     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005115
                  INT        0.0000005115     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796572
                  INT       -0.0523796572     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010558934
                  INT       -0.0010558934     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156080
                  INT        0.0000156080     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079815
                  INT       -0.0486079815     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001724208
                  INT       -0.0001724208     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880045
                  INT       -0.0000880045     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345009933
                  INT       -0.0345009933     RAT   1.0000000000
 IT   8  spin     DNS        0.0061048084
                  INT        0.0061048084     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004746913
                  INT       -0.0004746913     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997236
 <SCF>:     TOTDOSEF    28.9753814875  TOTDOSEFX   28.9753814875

 <CHRDNS>:  TOTNOS       8.9999997236  DQ          -0.0000002764
 <CHRDNS>:  TOTDOS      28.9753814875  TOTDOSX     28.9753814875


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000028 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989029


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8169  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8269  -0.0137   0.04027 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3527  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2686  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01745  0.00081    -7.47 v+c    2.12
 E_band         3.50521616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222497 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2931  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5197   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01808 -0.00056     0.64 v+c   -1.10
 E_band         2.80031657 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8225   0.2405   0.07479 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8395   0.2447   0.07444 -0.00357    11.23 v+c  -12.69
 E_band         3.45142684 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188472 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320404781716     
 <SCF>:   QEL    21.895128611701789     
 <SCF>:   QEL    22.987733163610816     
 <SCF>:   QEL    24.065612985858902     
 <SCF>:   QEL    13.014624250751890     
 <SCF>:   QEL    21.939063813663896     
 <SCF>:   QEL    23.029491147028132     
 <SCF>:   QEL    24.109484691141230     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5553D-07     B =  5.7561D-07
     rms-error for type  2:  V =  1.3486D-06     B =  8.8285D-07
     rms-error for type  3:  V =  1.2690D-07     B =  1.1257D-06
     rms-error for type  4:  V =  8.3412D-07     B =  3.2420D-06
     rms-error for type  5:  V =  3.9016D-07     B =  2.0313D-07
     rms-error for type  6:  V =  5.4074D-07     B =  1.7370D-07
     rms-error for type  7:  V =  4.9123D-07     B =  1.9578D-06
     rms-error for type  8:  V =  1.9520D-07     B =  4.4094D-06
     iter. 161     average:  V =  1.3486D-06     B =  4.4094D-06

     execution time for last iteration        13.385 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 161 ERR 0.135E-05 0.441E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049023     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722326      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720149       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174925        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173980        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405221        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973716     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972919      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010916       154130.636     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314050        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606975       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306808         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614081        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299567        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829148       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750217        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639115        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396614        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586936          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561265         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932416     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931216      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531661      -180154.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98398151       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924367       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889221       -10109.203    -0.331
   3   2p1/2 -1/2   1   5     -36.10883828       -52996.964     0.330
   3   2p3/2  1/2  -2   3     -35.58854122        10074.972     0.334
   3   2p1/2  1/2   1   3     -36.10918201        53029.940    -0.334
   3   2p3/2  3/2  -2   3     -35.58819069        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338369       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991148        25385.908     1.000
                                                     -2.268     0.000

   3   3p3/2 -3/2  -2  14      -2.01581565        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464011        -1260.202    -0.283
   3   3p1/2 -1/2   1   5      -2.07501463        -6260.891     0.282
   3   3p3/2  1/2  -2   4      -2.01350877         1148.133     0.381
   3   3p1/2  1/2   1   4      -2.07614934         6373.481    -0.381
   3   3p3/2  3/2  -2   3      -2.01241699         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358292     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355709      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046615      -209100.930    -0.998
   4   2s1/2  1/2  -1   3     -48.04757895       209116.949     0.998
                                                     16.019    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477436       -35185.129    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401736       -11764.177    -0.330
   4   2p1/2 -1/2   1   5     -40.73686559       -61849.029     0.328
   4   2p3/2  1/2  -2   3     -40.10326212        11693.847     0.336
   4   2p1/2  1/2   1   3     -40.73760422        61916.613    -0.335
   4   2p3/2  3/2  -2   3     -40.10250863        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206044       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48527042        29935.821     1.000
                                                     -6.878     0.000

   4   3p3/2 -3/2  -2  14      -2.38499988        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266842        -1545.197    -0.253
   4   3p1/2 -1/2   1   5      -2.45742712        -7444.166     0.253
   4   3p3/2  1/2  -2   4      -2.38047458         1337.011     0.406
   4   3p1/2  1/2   1   4      -2.45963086         7653.898    -0.406
   4   3p3/2  3/2  -2   3      -2.37839657         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.591
                                      (S)             9.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299740      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300406       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998207       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998499        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092782        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092865        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328490        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092948         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328405         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093031         3547.256     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    -355.64856715     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855452      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139156      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135215       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400842       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399628        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697289       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398413         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698491        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397199        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226129       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213327        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833086         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655755        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.325     0.336
   6   3p1/2  1/2   1   3      -1.70660265         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610434     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609637      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184260      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231481       180156.755     0.998
                                                     -2.648     0.000

   7   2p3/2 -3/2  -2   9     -35.61588004       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600251       -10086.022    -0.333
   7   2p1/2 -1/2   1   5     -36.13641309       -53018.974     0.332
   7   2p3/2  1/2  -2   3     -35.61612502        10097.969     0.332
   7   2p1/2  1/2   1   3     -36.13629322        53007.484    -0.331
   7   2p3/2  3/2  -2   3     -35.61624760        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400750       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521890        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511573        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550332        -1183.141    -0.350
   7   3p1/2 -1/2   1   5      -2.09747422        -6352.551     0.350
   7   3p3/2  1/2  -2   3      -2.03589585         1221.922     0.316
   7   3p1/2  1/2   1   3      -2.09708028         6313.543    -0.316
   7   3p3/2  3/2  -2   3      -2.03629348         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.739
                                      (S)            -1.748
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023352     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026877      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097047      -209130.626    -0.998
   8   2s1/2  1/2  -1   3     -48.06823877       209090.161     0.998
                                                    -40.465     0.000

   8   2p3/2 -3/2  -2   9     -40.11645587       -35190.273    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834260       -11641.756    -0.340
   8   2p1/2 -1/2   1   5     -40.75384106       -61967.395     0.339
   8   2p3/2  1/2  -2   3     -40.12024033        11818.482     0.325
   8   2p1/2  1/2   1   3     -40.75198534        61797.607    -0.324
   8   2p3/2  3/2  -2   3     -40.12214926        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412937       -29944.529    -1.000
   8   3s1/2  1/2  -1   3      -4.51116897        29962.153     1.000
                                                     17.624    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666071        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144357        -1244.599    -0.503
   8   3p1/2 -1/2   1   5      -2.47523687        -7755.220     0.503
   8   3p3/2  1/2  -2   4      -2.39685111         1774.201     0.123
   8   3p1/2  1/2   1   4      -2.46980394         7221.633    -0.123
   8   3p3/2  3/2  -2   3      -2.40321899         4290.045     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.921
                                      (S)           -24.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466845
                  INT       -0.0330466845     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047766
                  INT       -0.0002047766     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055450
                  INT        0.0000055450     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190945790
                  INT       -0.0190945790     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347429
                  INT       -0.0010347429     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099044
                  INT       -0.0001099044     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378214
                  INT        0.0056378214     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041138753
                  INT       -0.0041138753     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736666
                  INT        0.0000736666     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815768
                  INT        0.0164815768     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040121532
                  INT       -0.0040121532     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156639
                  INT       -0.0000156639     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700878
                  INT       -0.0332700878     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735055
                  INT       -0.0002735055     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005116
                  INT        0.0000005116     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796612
                  INT       -0.0523796612     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010558982
                  INT       -0.0010558982     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156082
                  INT        0.0000156082     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079867
                  INT       -0.0486079867     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001724129
                  INT       -0.0001724129     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880054
                  INT       -0.0000880054     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345009955
                  INT       -0.0345009955     RAT   1.0000000000
 IT   8  spin     DNS        0.0061048525
                  INT        0.0061048525     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004746943
                  INT       -0.0004746943     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999401
 <SCF>:     TOTDOSEF    28.9753787778  TOTDOSEFX   28.9753787778

 <CHRDNS>:  TOTNOS       8.9999999401  DQ          -0.0000000599
 <CHRDNS>:  TOTDOS      28.9753787778  TOTDOSX     28.9753787778


 *******************************************************************************

 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    0.69989029


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8169  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8269  -0.0137   0.04027 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3527  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2686  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01745  0.00081    -7.47 v+c    2.12
 E_band         3.50521619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2931  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5198   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01808 -0.00056     0.64 v+c   -1.10
 E_band         2.80031658 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8225   0.2405   0.07479 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8395   0.2447   0.07444 -0.00357    11.23 v+c  -12.69
 E_band         3.45142683 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320412430045     
 <SCF>:   QEL    21.895128605853866     
 <SCF>:   QEL    22.987733145439009     
 <SCF>:   QEL    24.065613041218853     
 <SCF>:   QEL    13.014624252858987     
 <SCF>:   QEL    21.939063794947131     
 <SCF>:   QEL    23.029491149887910     
 <SCF>:   QEL    24.109484659771290     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.3459D-08     B =  5.6343D-07
     rms-error for type  2:  V =  1.0839D-06     B =  8.5533D-07
     rms-error for type  3:  V =  4.4513D-07     B =  1.1308D-06
     rms-error for type  4:  V =  3.0326D-07     B =  3.2367D-06
     rms-error for type  5:  V =  5.2876D-07     B =  2.0025D-07
     rms-error for type  6:  V =  4.3603D-07     B =  1.7769D-07
     rms-error for type  7:  V =  3.0167D-07     B =  1.9361D-06
     rms-error for type  8:  V =  2.6382D-07     B =  4.3981D-06
     iter. 162     average:  V =  1.0839D-06     B =  4.3981D-06

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 162 ERR 0.108E-05 0.440E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722326      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720148       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174925        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173980        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405221        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973716     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972918      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010916       154130.636     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314051        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606975       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306808         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614081        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299567        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829147       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750217        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639115        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396614        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586936          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561265         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932411     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931211      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531659      -180154.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98398148       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924364       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889218       -10109.204    -0.331
   3   2p1/2 -1/2   1   5     -36.10883825       -52996.964     0.330
   3   2p3/2  1/2  -2   3     -35.58854119        10074.972     0.334
   3   2p1/2  1/2   1   3     -36.10918199        53029.940    -0.334
   3   2p3/2  3/2  -2   3     -35.58819066        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338370       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991146        25385.908     1.000
                                                     -2.268     0.000

   3   3p3/2 -3/2  -2  14      -2.01581567        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464011        -1260.203    -0.283
   3   3p1/2 -1/2   1   5      -2.07501462        -6260.891     0.282
   3   3p3/2  1/2  -2   4      -2.01350876         1148.132     0.381
   3   3p1/2  1/2   1   4      -2.07614934         6373.481    -0.381
   3   3p3/2  3/2  -2   3      -2.01241697         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358286     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355703      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046615      -209100.930    -0.998
   4   2s1/2  1/2  -1   3     -48.04757889       209116.949     0.998
                                                     16.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477435       -35185.129    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401733       -11764.177    -0.330
   4   2p1/2 -1/2   1   5     -40.73686554       -61849.028     0.328
   4   2p3/2  1/2  -2   3     -40.10326207        11693.846     0.336
   4   2p1/2  1/2   1   3     -40.73760419        61916.614    -0.335
   4   2p3/2  3/2  -2   3     -40.10250857        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206051       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48527034        29935.821     1.000
                                                     -6.878     0.000

   4   3p3/2 -3/2  -2  14      -2.38499994        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266843        -1545.200    -0.253
   4   3p1/2 -1/2   1   5      -2.45742709        -7444.164     0.253
   4   3p3/2  1/2  -2   4      -2.38047454         1337.010     0.406
   4   3p1/2  1/2   1   4      -2.45963088         7653.900    -0.406
   4   3p3/2  3/2  -2   3      -2.37839649         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.591
                                      (S)             9.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299739      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300405       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998206       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998498        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092781        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092864        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328490        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092947         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328405         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093031         3547.256     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    -355.64856714     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855450      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139156      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135214       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400841       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399627        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697288       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398412         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698490        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397198        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226128       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213327        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837622        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833085         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.325     0.336
   6   3p1/2  1/2   1   3      -1.70660264         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610431     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609633      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184257      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231480       180156.755     0.998
                                                     -2.648     0.000

   7   2p3/2 -3/2  -2   9     -35.61588001       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600248       -10086.022    -0.333
   7   2p1/2 -1/2   1   5     -36.13641307       -53018.975     0.332
   7   2p3/2  1/2  -2   3     -35.61612501        10097.969     0.332
   7   2p1/2  1/2   1   3     -36.13629320        53007.483    -0.331
   7   2p3/2  3/2  -2   3     -35.61624759        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400747       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521892        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511570        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550331        -1183.140    -0.350
   7   3p1/2 -1/2   1   5      -2.09747423        -6352.552     0.350
   7   3p3/2  1/2  -2   3      -2.03589585         1221.923     0.316
   7   3p1/2  1/2   1   3      -2.09708026         6313.542    -0.316
   7   3p3/2  3/2  -2   3      -2.03629350         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.739
                                      (S)            -1.748
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023352     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026877      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097044      -209130.627    -0.998
   8   2s1/2  1/2  -1   3     -48.06823880       209090.161     0.998
                                                    -40.466     0.000

   8   2p3/2 -3/2  -2   9     -40.11645584       -35190.273    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834259       -11641.755    -0.340
   8   2p1/2 -1/2   1   5     -40.75384107       -61967.396     0.339
   8   2p3/2  1/2  -2   3     -40.12024033        11818.483     0.325
   8   2p1/2  1/2   1   3     -40.75198532        61797.606    -0.324
   8   2p3/2  3/2  -2   3     -40.12214928        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412929       -29944.529    -1.000
   8   3s1/2  1/2  -1   3      -4.51116904        29962.153     1.000
                                                     17.624    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666063        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144352        -1244.598    -0.503
   8   3p1/2 -1/2   1   5      -2.47523690        -7755.221     0.503
   8   3p3/2  1/2  -2   4      -2.39685111         1774.205     0.123
   8   3p1/2  1/2   1   4      -2.46980393         7221.629    -0.123
   8   3p3/2  3/2  -2   3      -2.40321906         4290.045     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.921
                                      (S)           -24.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466839
                  INT       -0.0330466839     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047782
                  INT       -0.0002047782     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055451
                  INT        0.0000055451     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190945861
                  INT       -0.0190945861     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347475
                  INT       -0.0010347475     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099057
                  INT       -0.0001099057     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378206
                  INT        0.0056378206     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041139222
                  INT       -0.0041139222     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736677
                  INT        0.0000736677     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815738
                  INT        0.0164815738     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040122005
                  INT       -0.0040122005     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156645
                  INT       -0.0000156645     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700877
                  INT       -0.0332700877     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735082
                  INT       -0.0002735082     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005116
                  INT        0.0000005116     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796609
                  INT       -0.0523796609     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010559062
                  INT       -0.0010559062     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156086
                  INT        0.0000156086     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079833
                  INT       -0.0486079833     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001724007
                  INT       -0.0001724007     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880069
                  INT       -0.0000880069     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345009815
                  INT       -0.0345009815     RAT   1.0000000000
 IT   8  spin     DNS        0.0061049238
                  INT        0.0061049238     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004746989
                  INT       -0.0004746989     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999223
 <SCF>:     TOTDOSEF    28.9753792577  TOTDOSEFX   28.9753792577

 <CHRDNS>:  TOTNOS       8.9999999223  DQ          -0.0000000777
 <CHRDNS>:  TOTDOS      28.9753792577  TOTDOSX     28.9753792577


 *******************************************************************************

 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    0.69989029


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8169  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8270  -0.0137   0.04027 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3527  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2686  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01746  0.00081    -7.47 v+c    2.12
 E_band         3.50521617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2931  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5198   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01808 -0.00056     0.64 v+c   -1.10
 E_band         2.80031659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8225   0.2405   0.07479 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8395   0.2447   0.07444 -0.00357    11.23 v+c  -12.69
 E_band         3.45142686 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188474 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320425929760     
 <SCF>:   QEL    21.895128593909501     
 <SCF>:   QEL    22.987733171264942     
 <SCF>:   QEL    24.065612986619687     
 <SCF>:   QEL    13.014624251135317     
 <SCF>:   QEL    21.939063782165082     
 <SCF>:   QEL    23.029491145276690     
 <SCF>:   QEL    24.109484708413799     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.6633D-07     B =  5.4404D-07
     rms-error for type  2:  V =  9.2598D-07     B =  8.1135D-07
     rms-error for type  3:  V =  1.0912D-07     B =  1.1392D-06
     rms-error for type  4:  V =  8.7745D-07     B =  3.2282D-06
     rms-error for type  5:  V =  4.3053D-07     B =  1.9735D-07
     rms-error for type  6:  V =  2.0404D-07     B =  1.8427D-07
     rms-error for type  7:  V =  3.8030D-07     B =  1.9011D-06
     rms-error for type  8:  V =  4.1480D-07     B =  4.3805D-06
     iter. 163     average:  V =  9.2598D-07     B =  4.3805D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 163 ERR 0.926E-06 0.438E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769984     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394940     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722326      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720148       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174925        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173980        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405221        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973715     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972918      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010916       154130.636     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314051        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606975       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306808         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614082        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299568        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829147       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750218        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639114        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396614        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586936          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561266         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932406     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931207      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531657      -180154.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98398145       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924362       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889216       -10109.204    -0.331
   3   2p1/2 -1/2   1   5     -36.10883822       -52996.964     0.330
   3   2p3/2  1/2  -2   3     -35.58854116        10074.972     0.334
   3   2p1/2  1/2   1   3     -36.10918196        53029.940    -0.334
   3   2p3/2  3/2  -2   3     -35.58819062        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338371       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991144        25385.908     1.000
                                                     -2.268     0.000

   3   3p3/2 -3/2  -2  14      -2.01581568        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464011        -1260.204    -0.283
   3   3p1/2 -1/2   1   5      -2.07501461        -6260.890     0.282
   3   3p3/2  1/2  -2   4      -2.01350875         1148.132     0.381
   3   3p1/2  1/2   1   4      -2.07614934         6373.482    -0.381
   3   3p3/2  3/2  -2   3      -2.01241695         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358281     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355698      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046615      -209100.929    -0.998
   4   2s1/2  1/2  -1   3     -48.04757883       209116.949     0.998
                                                     16.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477435       -35185.129    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401731       -11764.178    -0.330
   4   2p1/2 -1/2   1   5     -40.73686550       -61849.027     0.328
   4   2p3/2  1/2  -2   3     -40.10326203        11693.845     0.336
   4   2p1/2  1/2   1   3     -40.73760417        61916.615    -0.335
   4   2p3/2  3/2  -2   3     -40.10250851        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206058       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48527026        29935.821     1.000
                                                     -6.878     0.000

   4   3p3/2 -3/2  -2  14      -2.38500001        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266844        -1545.203    -0.253
   4   3p1/2 -1/2   1   5      -2.45742707        -7444.161     0.253
   4   3p3/2  1/2  -2   4      -2.38047451         1337.008     0.406
   4   3p1/2  1/2   1   4      -2.45963090         7653.902    -0.406
   4   3p3/2  3/2  -2   3      -2.37839641         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.591
                                      (S)             9.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299739      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300404       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998205       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998497        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092781        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092864        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328489        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092947         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328404         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093030         3547.256     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    -355.64856712     -1761353.639    -0.992
   6   1s1/2  1/2  -1   2    -355.64855449      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139155      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135214       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400840       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399626        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697287       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398412         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698489        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397197        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226127       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213327        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837621        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833085         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.325     0.336
   6   3p1/2  1/2   1   3      -1.70660264         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610428     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609630      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184254      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231479       180156.755     0.998
                                                     -2.648     0.000

   7   2p3/2 -3/2  -2   9     -35.61587999       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600246       -10086.021    -0.333
   7   2p1/2 -1/2   1   5     -36.13641305       -53018.975     0.332
   7   2p3/2  1/2  -2   3     -35.61612499        10097.969     0.332
   7   2p1/2  1/2   1   3     -36.13629318        53007.483    -0.331
   7   2p3/2  3/2  -2   3     -35.61624758        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400744       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521894        25416.161     1.000
                                                      0.923    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511567        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550329        -1183.140    -0.350
   7   3p1/2 -1/2   1   5      -2.09747423        -6352.553     0.350
   7   3p3/2  1/2  -2   3      -2.03589585         1221.924     0.316
   7   3p1/2  1/2   1   3      -2.09708025         6313.541    -0.316
   7   3p3/2  3/2  -2   3      -2.03629352         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.739
                                      (S)            -1.748
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023353     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026878      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097040      -209130.627    -0.998
   8   2s1/2  1/2  -1   3     -48.06823882       209090.161     0.998
                                                    -40.466     0.000

   8   2p3/2 -3/2  -2   9     -40.11645581       -35190.273    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834257       -11641.755    -0.340
   8   2p1/2 -1/2   1   5     -40.75384107       -61967.397     0.339
   8   2p3/2  1/2  -2   3     -40.12024034        11818.484     0.325
   8   2p1/2  1/2   1   3     -40.75198531        61797.605    -0.324
   8   2p3/2  3/2  -2   3     -40.12214930        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412920       -29944.529    -1.000
   8   3s1/2  1/2  -1   3      -4.51116911        29962.153     1.000
                                                     17.624    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666055        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144347        -1244.597    -0.503
   8   3p1/2 -1/2   1   5      -2.47523693        -7755.222     0.503
   8   3p3/2  1/2  -2   4      -2.39685111         1774.209     0.123
   8   3p1/2  1/2   1   4      -2.46980391         7221.625    -0.123
   8   3p3/2  3/2  -2   3      -2.40321913         4290.045     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.922
                                      (S)           -24.026
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466835
                  INT       -0.0330466835     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047799
                  INT       -0.0002047799     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055451
                  INT        0.0000055451     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190945911
                  INT       -0.0190945911     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347521
                  INT       -0.0010347521     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099069
                  INT       -0.0001099069     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378208
                  INT        0.0056378208     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041139683
                  INT       -0.0041139683     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736687
                  INT        0.0000736687     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815710
                  INT        0.0164815710     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040122468
                  INT       -0.0040122468     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156652
                  INT       -0.0000156652     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700878
                  INT       -0.0332700878     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735108
                  INT       -0.0002735108     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005117
                  INT        0.0000005117     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796610
                  INT       -0.0523796610     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010559141
                  INT       -0.0010559141     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156090
                  INT        0.0000156090     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079811
                  INT       -0.0486079811     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723888
                  INT       -0.0001723888     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880084
                  INT       -0.0000880084     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345009713
                  INT       -0.0345009713     RAT   1.0000000000
 IT   8  spin     DNS        0.0061049935
                  INT        0.0061049935     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004747035
                  INT       -0.0004747035     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999301
 <SCF>:     TOTDOSEF    28.9753792361  TOTDOSEFX   28.9753792361

 <CHRDNS>:  TOTNOS       8.9999999301  DQ          -0.0000000699
 <CHRDNS>:  TOTDOS      28.9753792361  TOTDOSX     28.9753792361


 *******************************************************************************

 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    0.69989029


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8169  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8270  -0.0137   0.04027 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3527  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.63
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2686  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01746  0.00081    -7.47 v+c    2.12
 E_band         3.50521618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2931  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5198   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01808 -0.00056     0.64 v+c   -1.10
 E_band         2.80031659 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8225   0.2405   0.07479 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8395   0.2447   0.07445 -0.00357    11.23 v+c  -12.69
 E_band         3.45142684 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320436023003     
 <SCF>:   QEL    21.895128586212394     
 <SCF>:   QEL    22.987733180625000     
 <SCF>:   QEL    24.065613005145860     
 <SCF>:   QEL    13.014624249224802     
 <SCF>:   QEL    21.939063774831435     
 <SCF>:   QEL    23.029491146334980     
 <SCF>:   QEL    24.109484673334951     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.5473D-07     B =  5.2562D-07
     rms-error for type  2:  V =  6.6672D-07     B =  7.6912D-07
     rms-error for type  3:  V =  9.3865D-08     B =  1.1472D-06
     rms-error for type  4:  V =  7.3770D-07     B =  3.2192D-06
     rms-error for type  5:  V =  4.8152D-07     B =  1.9651D-07
     rms-error for type  6:  V =  1.9876D-07     B =  1.9061D-07
     rms-error for type  7:  V =  2.4058D-07     B =  1.8670D-06
     rms-error for type  8:  V =  1.6049D-07     B =  4.3642D-06
     iter. 164     average:  V =  7.3770D-07     B =  4.3642D-06

     execution time for last iteration        13.373 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 164 ERR 0.738E-06 0.436E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109010
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722325      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720148       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174925        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173980        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405221        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973713     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972916      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038058      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010918       154130.636     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314052        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606976       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306809         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614082        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299569        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829146       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750220        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639113        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396615        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586937          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561268         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932388     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931188      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531650      -180154.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98398132       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924353       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889205       -10109.204    -0.331
   3   2p1/2 -1/2   1   5     -36.10883810       -52996.963     0.330
   3   2p3/2  1/2  -2   3     -35.58854104        10074.971     0.334
   3   2p1/2  1/2   1   3     -36.10918185        53029.941    -0.334
   3   2p3/2  3/2  -2   3     -35.58819049        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338375       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991135        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581572        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464011        -1260.206    -0.283
   3   3p1/2 -1/2   1   5      -2.07501457        -6260.887     0.282
   3   3p3/2  1/2  -2   4      -2.01350870         1148.130     0.381
   3   3p1/2  1/2   1   4      -2.07614934         6373.484    -0.381
   3   3p3/2  3/2  -2   3      -2.01241686         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001035

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358261     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355677      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046618      -209100.928    -0.998
   4   2s1/2  1/2  -1   3     -48.04757858       209116.950     0.998
                                                     16.022    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477433       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401722       -11764.182    -0.330
   4   2p1/2 -1/2   1   5     -40.73686535       -61849.024     0.328
   4   2p3/2  1/2  -2   3     -40.10326188        11693.842     0.336
   4   2p1/2  1/2   1   3     -40.73760409        61916.618    -0.335
   4   2p3/2  3/2  -2   3     -40.10250828        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206087       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48526992        29935.820     1.000
                                                     -6.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38500030        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266850        -1545.215    -0.253
   4   3p1/2 -1/2   1   5      -2.45742697        -7444.148     0.253
   4   3p3/2  1/2  -2   4      -2.38047436         1337.001     0.406
   4   3p1/2  1/2   1   4      -2.45963101         7653.909    -0.406
   4   3p3/2  3/2  -2   3      -2.37839609         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.592
                                      (S)             9.635
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299736      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300402       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998203       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998495        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092778        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092861        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328486        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092944         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328401         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093027         3547.256     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    -355.64856707     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855444      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139152      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135211       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400837       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399623        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697284       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398409         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698487        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397195        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226125       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213326        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837619        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833083         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660262         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824036         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610417     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609619      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184243      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231477       180156.754     0.998
                                                     -2.648     0.000

   7   2p3/2 -3/2  -2   9     -35.61587988       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600238       -10086.020    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.976     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.970     0.332
   7   2p1/2  1/2   1   3     -36.13629309        53007.482    -0.331
   7   2p3/2  3/2  -2   3     -35.61624754        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400730       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521903        25416.161     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511553        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550323        -1183.136    -0.350
   7   3p1/2 -1/2   1   5      -2.09747425        -6352.556     0.350
   7   3p3/2  1/2  -2   3      -2.03589586         1221.927     0.316
   7   3p1/2  1/2   1   3      -2.09708019         6313.537    -0.316
   7   3p3/2  3/2  -2   3      -2.03629361         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.740
                                      (S)            -1.749
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023354     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026880      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097024      -209130.628    -0.998
   8   2s1/2  1/2  -1   3     -48.06823895       209090.160     0.998
                                                    -40.468     0.000

   8   2p3/2 -3/2  -2   9     -40.11645568       -35190.273    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834252       -11641.751    -0.340
   8   2p1/2 -1/2   1   5     -40.75384110       -61967.400     0.339
   8   2p3/2  1/2  -2   3     -40.12024036        11818.488     0.325
   8   2p1/2  1/2   1   3     -40.75198526        61797.602    -0.324
   8   2p3/2  3/2  -2   3     -40.12214940        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412884       -29944.529    -1.000
   8   3s1/2  1/2  -1   3      -4.51116941        29962.153     1.000
                                                     17.625    -0.000

   8   3p3/2 -3/2  -2  14      -2.38666020        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144328        -1244.592    -0.503
   8   3p1/2 -1/2   1   5      -2.47523707        -7755.227     0.503
   8   3p3/2  1/2  -2   4      -2.39685113         1774.225     0.123
   8   3p1/2  1/2   1   4      -2.46980384         7221.609    -0.123
   8   3p3/2  3/2  -2   3      -2.40321942         4290.045     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.923
                                      (S)           -24.027
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466797
                  INT       -0.0330466797     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047872
                  INT       -0.0002047872     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055454
                  INT        0.0000055454     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190946233
                  INT       -0.0190946233     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347713
                  INT       -0.0010347713     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099123
                  INT       -0.0001099123     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378178
                  INT        0.0056378178     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041141658
                  INT       -0.0041141658     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736731
                  INT        0.0000736731     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815635
                  INT        0.0164815635     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040124457
                  INT       -0.0040124457     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156679
                  INT       -0.0000156679     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700871
                  INT       -0.0332700871     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735219
                  INT       -0.0002735219     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005120
                  INT        0.0000005120     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796583
                  INT       -0.0523796583     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010559484
                  INT       -0.0010559484     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156107
                  INT        0.0000156107     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079654
                  INT       -0.0486079654     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723387
                  INT       -0.0001723387     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880146
                  INT       -0.0000880146     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345009157
                  INT       -0.0345009157     RAT   1.0000000000
 IT   8  spin     DNS        0.0061052929
                  INT        0.0061052929     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004747231
                  INT       -0.0004747231     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997656
 <SCF>:     TOTDOSEF    28.9753820804  TOTDOSEFX   28.9753820804

 <CHRDNS>:  TOTNOS       8.9999997656  DQ          -0.0000002344
 <CHRDNS>:  TOTDOS      28.9753820804  TOTDOSX     28.9753820804


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000023 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989030


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8170  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8270  -0.0137   0.04028 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.63 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3528  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2687  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01746  0.00081    -7.47 v+c    2.13
 E_band         3.50521621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2931  -0.0050  -0.01324  0.00009    -0.67 v+c   -0.38
 E_band         2.15843608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3599   3.5850    0.5198   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031662 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8225   0.2405   0.07479 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8396   0.2447   0.07445 -0.00357    11.23 v+c  -12.69
 E_band         3.45142684 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188479 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320468691611     
 <SCF>:   QEL    21.895128545875121     
 <SCF>:   QEL    22.987733170078268     
 <SCF>:   QEL    24.065613055052914     
 <SCF>:   QEL    13.014624228835913     
 <SCF>:   QEL    21.939063732664636     
 <SCF>:   QEL    23.029491131931007     
 <SCF>:   QEL    24.109484673955567     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.2527D-07     B =  4.4977D-07
     rms-error for type  2:  V =  2.7598D-07     B =  5.9267D-07
     rms-error for type  3:  V =  3.7971D-07     B =  1.1821D-06
     rms-error for type  4:  V =  2.4733D-07     B =  3.1803D-06
     rms-error for type  5:  V =  3.2538D-07     B =  2.1301D-07
     rms-error for type  6:  V =  1.8478D-07     B =  2.1778D-07
     rms-error for type  7:  V =  1.4116D-07     B =  1.7235D-06
     rms-error for type  8:  V =  4.5369D-07     B =  4.3006D-06
     iter. 165     average:  V =  4.5369D-07     B =  4.3006D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 165 ERR 0.454E-06 0.430E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722324      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720147       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174924        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173979        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405220        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973712     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972914      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010920       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314052        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396616        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586938          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932377     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931178      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531646      -180154.319    -0.998
   3   2s1/2  1/2  -1   3     -42.98398125       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924348       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889200       -10109.205    -0.331
   3   2p1/2 -1/2   1   5     -36.10883803       -52996.962     0.330
   3   2p3/2  1/2  -2   3     -35.58854098        10074.971     0.334
   3   2p1/2  1/2   1   3     -36.10918180        53029.941    -0.334
   3   2p3/2  3/2  -2   3     -35.58819042        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338379       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991128        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581576        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464011        -1260.208    -0.283
   3   3p1/2 -1/2   1   5      -2.07501455        -6260.885     0.282
   3   3p3/2  1/2  -2   4      -2.01350867         1148.129     0.381
   3   3p1/2  1/2   1   4      -2.07614935         6373.485    -0.381
   3   3p3/2  3/2  -2   3      -2.01241680         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358249     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355665      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046621      -209100.928    -0.998
   4   2s1/2  1/2  -1   3     -48.04757842       209116.950     0.998
                                                     16.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477434       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401718       -11764.184    -0.330
   4   2p1/2 -1/2   1   5     -40.73686525       -61849.021     0.328
   4   2p3/2  1/2  -2   3     -40.10326178        11693.840     0.336
   4   2p1/2  1/2   1   3     -40.73760404        61916.620    -0.335
   4   2p3/2  3/2  -2   3     -40.10250814        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206109       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48526968        29935.820     1.000
                                                     -6.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38500051        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266855        -1545.224    -0.253
   4   3p1/2 -1/2   1   5      -2.45742690        -7444.140     0.253
   4   3p3/2  1/2  -2   4      -2.38047426         1336.995     0.406
   4   3p1/2  1/2   1   4      -2.45963109         7653.914    -0.406
   4   3p3/2  3/2  -2   3      -2.37839585         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.592
                                      (S)             9.636
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299734      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998201       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998493        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092776        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092859        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328485        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092943         1182.494     0.333
   5   2p1/2  1/2   1   3      -4.01328400         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093026         3547.256     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    -355.64856704     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855441      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139151      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400836       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697283       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213326        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837619        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660261         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824036         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610410     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609613      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184237      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231477       180156.754     0.998
                                                     -2.649     0.000

   7   2p3/2 -3/2  -2   9     -35.61587982       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600233       -10086.020    -0.333
   7   2p1/2 -1/2   1   5     -36.13641296       -53018.977     0.332
   7   2p3/2  1/2  -2   3     -35.61612490        10097.971     0.332
   7   2p1/2  1/2   1   3     -36.13629305        53007.481    -0.331
   7   2p3/2  3/2  -2   3     -35.61624753        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400721       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521911        25416.161     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511545        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550320        -1183.134    -0.350
   7   3p1/2 -1/2   1   5      -2.09747427        -6352.558     0.350
   7   3p3/2  1/2  -2   3      -2.03589588         1221.930     0.316
   7   3p1/2  1/2   1   3      -2.09708016         6313.534    -0.316
   7   3p3/2  3/2  -2   3      -2.03629368         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.740
                                      (S)            -1.749
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023355     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026880      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097012      -209130.628    -0.998
   8   2s1/2  1/2  -1   3     -48.06823903       209090.160     0.998
                                                    -40.469     0.000

   8   2p3/2 -3/2  -2   9     -40.11645559       -35190.274    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834248       -11641.749    -0.340
   8   2p1/2 -1/2   1   5     -40.75384111       -61967.402     0.339
   8   2p3/2  1/2  -2   3     -40.12024037        11818.490     0.325
   8   2p1/2  1/2   1   3     -40.75198522        61797.599    -0.324
   8   2p3/2  3/2  -2   3     -40.12214947        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412857       -29944.529    -1.000
   8   3s1/2  1/2  -1   3      -4.51116964        29962.154     1.000
                                                     17.625    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665994        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144314        -1244.589    -0.503
   8   3p1/2 -1/2   1   5      -2.47523717        -7755.230     0.503
   8   3p3/2  1/2  -2   4      -2.39685113         1774.238     0.123
   8   3p1/2  1/2   1   4      -2.46980379         7221.596    -0.123
   8   3p3/2  3/2  -2   3      -2.40321964         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.923
                                      (S)           -24.028
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466791
                  INT       -0.0330466791     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047924
                  INT       -0.0002047924     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055456
                  INT        0.0000055456     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190946330
                  INT       -0.0190946330     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347882
                  INT       -0.0010347882     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099161
                  INT       -0.0001099161     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378194
                  INT        0.0056378194     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041143107
                  INT       -0.0041143107     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736763
                  INT        0.0000736763     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815521
                  INT        0.0164815521     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040125907
                  INT       -0.0040125907     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156699
                  INT       -0.0000156699     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700874
                  INT       -0.0332700874     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735301
                  INT       -0.0002735301     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005121
                  INT        0.0000005121     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796598
                  INT       -0.0523796598     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010559738
                  INT       -0.0010559738     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156119
                  INT        0.0000156119     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079605
                  INT       -0.0486079605     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723029
                  INT       -0.0001723029     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880192
                  INT       -0.0000880192     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345008868
                  INT       -0.0345008868     RAT   1.0000000000
 IT   8  spin     DNS        0.0061055118
                  INT        0.0061055118     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004747376
                  INT       -0.0004747376     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998901
 <SCF>:     TOTDOSEF    28.9753811149  TOTDOSEFX   28.9753811149

 <CHRDNS>:  TOTNOS       8.9999998901  DQ          -0.0000001099
 <CHRDNS>:  TOTDOS      28.9753811149  TOTDOSX     28.9753811149


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8170  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8270  -0.0137   0.04028 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3528  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2687  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01746  0.00081    -7.47 v+c    2.13
 E_band         3.50521622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2931  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5198   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8226   0.2405   0.07480 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8396   0.2447   0.07445 -0.00357    11.23 v+c  -12.69
 E_band         3.45142675 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320479364142     
 <SCF>:   QEL    21.895128552856789     
 <SCF>:   QEL    22.987733217457038     
 <SCF>:   QEL    24.065613081209086     
 <SCF>:   QEL    13.014624208812959     
 <SCF>:   QEL    21.939063730159965     
 <SCF>:   QEL    23.029491157941699     
 <SCF>:   QEL    24.109484552678893     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.7080D-07     B =  3.9970D-07
     rms-error for type  2:  V =  5.0821D-07     B =  4.7231D-07
     rms-error for type  3:  V =  2.2586D-08     B =  1.2072D-06
     rms-error for type  4:  V =  7.1446D-08     B =  3.1494D-06
     rms-error for type  5:  V =  2.1950D-07     B =  2.3920D-07
     rms-error for type  6:  V =  7.4762D-08     B =  2.3716D-07
     rms-error for type  7:  V =  4.3830D-07     B =  1.6226D-06
     rms-error for type  8:  V =  7.5089D-07     B =  4.2629D-06
     iter. 166     average:  V =  7.5089D-07     B =  4.2629D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 166 ERR 0.751E-06 0.426E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203570     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471728
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722324      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720147       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099650       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097248        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174924        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173979        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405220        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173035         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406165         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973712     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972914      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010920       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299571        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396617        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586938          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932376     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931176      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531646      -180154.318    -0.998
   3   2s1/2  1/2  -1   3     -42.98398123       180161.640     0.998
                                                      7.321    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924348       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889199       -10109.205    -0.331
   3   2p1/2 -1/2   1   5     -36.10883803       -52996.962     0.330
   3   2p3/2  1/2  -2   3     -35.58854097        10074.971     0.334
   3   2p1/2  1/2   1   3     -36.10918179        53029.942    -0.334
   3   2p3/2  3/2  -2   3     -35.58819040        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338381       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991127        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581578        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464012        -1260.209    -0.283
   3   3p1/2 -1/2   1   5      -2.07501454        -6260.885     0.282
   3   3p3/2  1/2  -2   4      -2.01350867         1148.128     0.381
   3   3p1/2  1/2   1   4      -2.07614936         6373.486    -0.381
   3   3p3/2  3/2  -2   3      -2.01241679         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.217
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358247     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355663      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046624      -209100.928    -0.998
   4   2s1/2  1/2  -1   3     -48.04757838       209116.951     0.998
                                                     16.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477435       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401718       -11764.185    -0.330
   4   2p1/2 -1/2   1   5     -40.73686523       -61849.021     0.328
   4   2p3/2  1/2  -2   3     -40.10326176        11693.839     0.336
   4   2p1/2  1/2   1   3     -40.73760404        61916.621    -0.335
   4   2p3/2  3/2  -2   3     -40.10250810        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206116       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48526961        29935.820     1.000
                                                     -6.879     0.000

   4   3p3/2 -3/2  -2  14      -2.38500057        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266856        -1545.226    -0.253
   4   3p1/2 -1/2   1   5      -2.45742688        -7444.137     0.253
   4   3p3/2  1/2  -2   4      -2.38047424         1336.994     0.406
   4   3p1/2  1/2   1   4      -2.45963112         7653.916    -0.406
   4   3p3/2  3/2  -2   3      -2.37839579         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.593
                                      (S)             9.636
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299734      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998201       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998493        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092776        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092859        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328485        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092942         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328399         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093026         3547.256     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    -355.64856704     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855441      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139151      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135211       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400836       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697283       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213326        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837618        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660261         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824036         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610410     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609612      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184236      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231477       180156.754     0.998
                                                     -2.649     0.000

   7   2p3/2 -3/2  -2   9     -35.61587981       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600233       -10086.019    -0.333
   7   2p1/2 -1/2   1   5     -36.13641296       -53018.977     0.332
   7   2p3/2  1/2  -2   3     -35.61612490        10097.971     0.332
   7   2p1/2  1/2   1   3     -36.13629304        53007.481    -0.331
   7   2p3/2  3/2  -2   3     -35.61624753        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400718       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521913        25416.161     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511542        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550319        -1183.133    -0.350
   7   3p1/2 -1/2   1   5      -2.09747427        -6352.559     0.350
   7   3p3/2  1/2  -2   3      -2.03589589         1221.931     0.316
   7   3p1/2  1/2   1   3      -2.09708015         6313.534    -0.316
   7   3p3/2  3/2  -2   3      -2.03629371         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.740
                                      (S)            -1.749
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023356     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026881      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06097008      -209130.628    -0.998
   8   2s1/2  1/2  -1   3     -48.06823906       209090.159     0.998
                                                    -40.469     0.000

   8   2p3/2 -3/2  -2   9     -40.11645556       -35190.274    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834247       -11641.748    -0.340
   8   2p1/2 -1/2   1   5     -40.75384112       -61967.403     0.339
   8   2p3/2  1/2  -2   3     -40.12024038        11818.491     0.325
   8   2p1/2  1/2   1   3     -40.75198521        61797.598    -0.324
   8   2p3/2  3/2  -2   3     -40.12214949        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412849       -29944.528    -1.000
   8   3s1/2  1/2  -1   3      -4.51116971        29962.154     1.000
                                                     17.625    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665986        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144310        -1244.588    -0.503
   8   3p1/2 -1/2   1   5      -2.47523721        -7755.232     0.503
   8   3p3/2  1/2  -2   4      -2.39685114         1774.242     0.123
   8   3p1/2  1/2   1   4      -2.46980378         7221.592    -0.123
   8   3p3/2  3/2  -2   3      -2.40321972         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.924
                                      (S)           -24.028
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466796
                  INT       -0.0330466796     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002047941
                  INT       -0.0002047941     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055456
                  INT        0.0000055456     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190946323
                  INT       -0.0190946323     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010347951
                  INT       -0.0010347951     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099173
                  INT       -0.0001099173     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378194
                  INT        0.0056378194     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041143564
                  INT       -0.0041143564     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736773
                  INT        0.0000736773     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815454
                  INT        0.0164815454     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040126359
                  INT       -0.0040126359     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156704
                  INT       -0.0000156704     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700879
                  INT       -0.0332700879     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735328
                  INT       -0.0002735328     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005122
                  INT        0.0000005122     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796617
                  INT       -0.0523796617     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010559819
                  INT       -0.0010559819     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156123
                  INT        0.0000156123     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079617
                  INT       -0.0486079617     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001722925
                  INT       -0.0001722925     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880206
                  INT       -0.0000880206     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345008789
                  INT       -0.0345008789     RAT   1.0000000000
 IT   8  spin     DNS        0.0061055807
                  INT        0.0061055807     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004747423
                  INT       -0.0004747423     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000135
 <SCF>:     TOTDOSEF    28.9753800414  TOTDOSEFX   28.9753800414

 <CHRDNS>:  TOTNOS       9.0000000135  DQ           0.0000000135
 <CHRDNS>:  TOTDOS      28.9753800414  TOTDOSX     28.9753800414


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8170  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8270  -0.0137   0.04028 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3547  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3528  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2687  -0.0963  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2757  -0.0994  -0.01746  0.00081    -7.47 v+c    2.13
 E_band         3.50521621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222501 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2932  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5198   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5392   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8226   0.2405   0.07480 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8396   0.2447   0.07445 -0.00357    11.23 v+c  -12.69
 E_band         3.45142676 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320474485847     
 <SCF>:   QEL    21.895128549735087     
 <SCF>:   QEL    22.987733213058139     
 <SCF>:   QEL    24.065613079582910     
 <SCF>:   QEL    13.014624198789454     
 <SCF>:   QEL    21.939063730856258     
 <SCF>:   QEL    23.029491149857485     
 <SCF>:   QEL    24.109484580372683     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.3543D-07     B =  3.8746D-07
     rms-error for type  2:  V =  5.0170D-07     B =  4.3993D-07
     rms-error for type  3:  V =  2.6006D-08     B =  1.2150D-06
     rms-error for type  4:  V =  2.7364D-08     B =  3.1367D-06
     rms-error for type  5:  V =  4.1212D-08     B =  2.4682D-07
     rms-error for type  6:  V =  8.8560D-08     B =  2.4263D-07
     rms-error for type  7:  V =  2.9406D-07     B =  1.5940D-06
     rms-error for type  8:  V =  4.1003D-07     B =  4.2569D-06
     iter. 167     average:  V =  5.0170D-07     B =  4.2569D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 167 ERR 0.502E-06 0.426E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722323      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720146       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099649       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097247        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174924        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173979        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405220        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173034         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406164         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172091         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972913      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010921       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299572        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750225        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612883        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396618        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586940          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422605         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561272         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932368     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531645      -180154.318    -0.998
   3   2s1/2  1/2  -1   3     -42.98398117       180161.640     0.998
                                                      7.322    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924346       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889196       -10109.206    -0.331
   3   2p1/2 -1/2   1   5     -36.10883798       -52996.962     0.330
   3   2p3/2  1/2  -2   3     -35.58854092        10074.970     0.334
   3   2p1/2  1/2   1   3     -36.10918176        53029.942    -0.334
   3   2p3/2  3/2  -2   3     -35.58819034        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338386       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991120        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581583        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464013        -1260.211    -0.283
   3   3p1/2 -1/2   1   5      -2.07501452        -6260.882     0.282
   3   3p3/2  1/2  -2   4      -2.01350864         1148.126     0.381
   3   3p1/2  1/2   1   4      -2.07614938         6373.487    -0.381
   3   3p3/2  3/2  -2   3      -2.01241672         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.218
                                      (S)             5.246
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358238     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355655      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046631      -209100.927    -0.998
   4   2s1/2  1/2  -1   3     -48.04757822       209116.951     0.998
                                                     16.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477440       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401716       -11764.188    -0.330
   4   2p1/2 -1/2   1   5     -40.73686516       -61849.018     0.328
   4   2p3/2  1/2  -2   3     -40.10326169        11693.836     0.336
   4   2p1/2  1/2   1   3     -40.73760402        61916.623    -0.335
   4   2p3/2  3/2  -2   3     -40.10250796        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206143       -29942.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48526933        29935.820     1.000
                                                     -6.880     0.000

   4   3p3/2 -3/2  -2  14      -2.38500084        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266862        -1545.237    -0.253
   4   3p1/2 -1/2   1   5      -2.45742681        -7444.126     0.253
   4   3p3/2  1/2  -2   4      -2.38047412         1336.987     0.406
   4   3p1/2  1/2   1   4      -2.45963122         7653.922    -0.406
   4   3p3/2  3/2  -2   3      -2.37839552         4283.475     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.593
                                      (S)             9.637
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300399       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998199       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092775        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328484        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856702     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855439      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139151      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135211       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400836       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697283       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213326        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837618        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -994.021    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.481     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660261         5204.140    -0.336
   6   3p3/2  3/2  -2   3      -1.65824036         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610406     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609608      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184230      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231480       180156.754     0.998
                                                     -2.649     0.000

   7   2p3/2 -3/2  -2   9     -35.61587976       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600230       -10086.018    -0.333
   7   2p1/2 -1/2   1   5     -36.13641295       -53018.978     0.332
   7   2p3/2  1/2  -2   3     -35.61612489        10097.972     0.332
   7   2p1/2  1/2   1   3     -36.13629302        53007.480    -0.331
   7   2p3/2  3/2  -2   3     -35.61624754        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400709       -25415.238    -1.000
   7   3s1/2  1/2  -1   3      -3.95521922        25416.161     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511532        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550315        -1183.130    -0.350
   7   3p1/2 -1/2   1   5      -2.09747430        -6352.562     0.350
   7   3p3/2  1/2  -2   3      -2.03589591         1221.934     0.316
   7   3p1/2  1/2   1   3      -2.09708012         6313.530    -0.316
   7   3p3/2  3/2  -2   3      -2.03629380         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.740
                                      (S)            -1.749
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023356     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026882      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06096994      -209130.629    -0.998
   8   2s1/2  1/2  -1   3     -48.06823918       209090.159     0.998
                                                    -40.471     0.000

   8   2p3/2 -3/2  -2   9     -40.11645545       -35190.274    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834242       -11641.745    -0.340
   8   2p1/2 -1/2   1   5     -40.75384114       -61967.406     0.339
   8   2p3/2  1/2  -2   3     -40.12024040        11818.494     0.325
   8   2p1/2  1/2   1   3     -40.75198517        61797.595    -0.324
   8   2p3/2  3/2  -2   3     -40.12214958        35183.439     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412816       -29944.528    -1.000
   8   3s1/2  1/2  -1   3      -4.51117001        29962.154     1.000
                                                     17.626    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665954        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144294        -1244.583    -0.503
   8   3p1/2 -1/2   1   5      -2.47523734        -7755.236     0.503
   8   3p3/2  1/2  -2   4      -2.39685116         1774.257     0.123
   8   3p1/2  1/2   1   4      -2.46980373         7221.576    -0.123
   8   3p3/2  3/2  -2   3      -2.40322000         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.924
                                      (S)           -24.029
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466767
                  INT       -0.0330466767     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048008
                  INT       -0.0002048008     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055459
                  INT        0.0000055459     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190946540
                  INT       -0.0190946540     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010348177
                  INT       -0.0010348177     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099220
                  INT       -0.0001099220     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378176
                  INT        0.0056378176     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041145368
                  INT       -0.0041145368     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736812
                  INT        0.0000736812     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815352
                  INT        0.0164815352     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040128164
                  INT       -0.0040128164     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156728
                  INT       -0.0000156728     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700875
                  INT       -0.0332700875     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735431
                  INT       -0.0002735431     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005124
                  INT        0.0000005124     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796608
                  INT       -0.0523796608     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010560146
                  INT       -0.0010560146     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156137
                  INT        0.0000156137     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079504
                  INT       -0.0486079504     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001722513
                  INT       -0.0001722513     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880262
                  INT       -0.0000880262     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345008318
                  INT       -0.0345008318     RAT   1.0000000000
 IT   8  spin     DNS        0.0061058533
                  INT        0.0061058533     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004747604
                  INT       -0.0004747604     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999951
 <SCF>:     TOTDOSEF    28.9753817341  TOTDOSEFX   28.9753817341

 <CHRDNS>:  TOTNOS       8.9999999951  DQ          -0.0000000049
 <CHRDNS>:  TOTDOS      28.9753817341  TOTDOSX     28.9753817341


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8171  -0.0130   0.04040 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8271  -0.0137   0.04028 -0.00041    -2.93 v+c   -1.71
 E_band         2.22561888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3548  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3528  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2687  -0.0964  -0.01749  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2758  -0.0994  -0.01746  0.00081    -7.47 v+c    2.13
 E_band         3.50521619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2932  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5199   0.0182  -0.01768 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5393   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8226   0.2405   0.07480 -0.00355    -2.38 cor  -23.92
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8396   0.2447   0.07445 -0.00357    11.23 v+c  -12.69
 E_band         3.45142672 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188479 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320469180883     
 <SCF>:   QEL    21.895128531184842     
 <SCF>:   QEL    22.987733216833622     
 <SCF>:   QEL    24.065613079672481     
 <SCF>:   QEL    13.014624172331079     
 <SCF>:   QEL    21.939063734130485     
 <SCF>:   QEL    23.029491167750674     
 <SCF>:   QEL    24.109484569838219     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.6351D-08     B =  3.3799D-07
     rms-error for type  2:  V =  7.0324D-07     B =  3.1381D-07
     rms-error for type  3:  V =  1.0905D-07     B =  1.2456D-06
     rms-error for type  4:  V =  1.0148D-07     B =  3.0890D-06
     rms-error for type  5:  V =  3.8771D-07     B =  2.8268D-07
     rms-error for type  6:  V =  9.9983D-08     B =  2.6498D-07
     rms-error for type  7:  V =  4.6124D-07     B =  1.4788D-06
     rms-error for type  8:  V =  4.4174D-07     B =  4.2303D-06
     iter. 168     average:  V =  7.0324D-07     B =  4.2303D-06

     execution time for last iteration        13.371 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 168 ERR 0.703E-06 0.423E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722323      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720146       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099649       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097247        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174923        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173978        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405220        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173034         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406164         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172090         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010922       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321298       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299572        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750226        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612884        -1002.517    -0.319
   2   3p1/2 -1/2   1   5      -1.68396619        -5172.943     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422606         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561273         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932366     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931166      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531647      -180154.318    -0.998
   3   2s1/2  1/2  -1   3     -42.98398114       180161.640     0.998
                                                      7.322    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924347       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889195       -10109.206    -0.331
   3   2p1/2 -1/2   1   5     -36.10883796       -52996.961     0.330
   3   2p3/2  1/2  -2   3     -35.58854090        10074.970     0.334
   3   2p1/2  1/2   1   3     -36.10918175        53029.943    -0.334
   3   2p3/2  3/2  -2   3     -35.58819031        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338393       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991114        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581590        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464015        -1260.213    -0.283
   3   3p1/2 -1/2   1   5      -2.07501450        -6260.880     0.282
   3   3p3/2  1/2  -2   4      -2.01350862         1148.125     0.381
   3   3p1/2  1/2   1   4      -2.07614940         6373.489    -0.381
   3   3p3/2  3/2  -2   3      -2.01241666         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.218
                                      (S)             5.247
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355651      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046641      -209100.926    -0.998
   4   2s1/2  1/2  -1   3     -48.04757810       209116.952     0.998
                                                     16.026    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477447       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401717       -11764.190    -0.330
   4   2p1/2 -1/2   1   5     -40.73686511       -61849.015     0.328
   4   2p3/2  1/2  -2   3     -40.10326164        11693.834     0.336
   4   2p1/2  1/2   1   3     -40.73760403        61916.626    -0.335
   4   2p3/2  3/2  -2   3     -40.10250786        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206168       -29942.700    -1.000
   4   3s1/2  1/2  -1   3      -4.48526907        29935.819     1.000
                                                     -6.880     0.000

   4   3p3/2 -3/2  -2  14      -2.38500108        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266869        -1545.246    -0.253
   4   3p1/2 -1/2   1   5      -2.45742675        -7444.116     0.253
   4   3p3/2  1/2  -2   4      -2.38047402         1336.981     0.406
   4   3p1/2  1/2   1   4      -2.45963132         7653.928    -0.406
   4   3p3/2  3/2  -2   3      -2.37839527         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.594
                                      (S)             9.638
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998199       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092775        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856702     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855439      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139151      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135212       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400836       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697284       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698486        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213327        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837618        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833083         -994.020    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.482     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660262         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610405     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609607      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184227      -180159.403    -0.998
   7   2s1/2  1/2  -1   3     -43.01231483       180156.754     0.998
                                                     -2.650     0.000

   7   2p3/2 -3/2  -2   9     -35.61587974       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600229       -10086.017    -0.333
   7   2p1/2 -1/2   1   5     -36.13641296       -53018.979     0.332
   7   2p3/2  1/2  -2   3     -35.61612490        10097.973     0.332
   7   2p1/2  1/2   1   3     -36.13629301        53007.479    -0.331
   7   2p3/2  3/2  -2   3     -35.61624757        30275.743     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400700       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95521931        25416.162     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511524        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550312        -1183.127    -0.350
   7   3p1/2 -1/2   1   5      -2.09747433        -6352.565     0.350
   7   3p3/2  1/2  -2   3      -2.03589594         1221.937     0.316
   7   3p1/2  1/2   1   3      -2.09708009         6313.527    -0.316
   7   3p3/2  3/2  -2   3      -2.03629388         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.741
                                      (S)            -1.750
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023356     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026882      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06096980      -209130.630    -0.998
   8   2s1/2  1/2  -1   3     -48.06823930       209090.158     0.998
                                                    -40.472     0.000

   8   2p3/2 -3/2  -2   9     -40.11645533       -35190.274    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834238       -11641.742    -0.340
   8   2p1/2 -1/2   1   5     -40.75384116       -61967.409     0.339
   8   2p3/2  1/2  -2   3     -40.12024042        11818.497     0.325
   8   2p1/2  1/2   1   3     -40.75198513        61797.592    -0.324
   8   2p3/2  3/2  -2   3     -40.12214967        35183.438     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412785       -29944.528    -1.000
   8   3s1/2  1/2  -1   3      -4.51117029        29962.154     1.000
                                                     17.626    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665923        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144278        -1244.579    -0.503
   8   3p1/2 -1/2   1   5      -2.47523748        -7755.240     0.503
   8   3p3/2  1/2  -2   4      -2.39685119         1774.273     0.123
   8   3p1/2  1/2   1   4      -2.46980368         7221.561    -0.123
   8   3p3/2  3/2  -2   3      -2.40322028         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.925
                                      (S)           -24.030
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466745
                  INT       -0.0330466745     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048074
                  INT       -0.0002048074     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055461
                  INT        0.0000055461     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190946703
                  INT       -0.0190946703     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010348422
                  INT       -0.0010348422     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099264
                  INT       -0.0001099264     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378166
                  INT        0.0056378166     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041147099
                  INT       -0.0041147099     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736850
                  INT        0.0000736850     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815238
                  INT        0.0164815238     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040129889
                  INT       -0.0040129889     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156749
                  INT       -0.0000156749     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700873
                  INT       -0.0332700873     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735531
                  INT       -0.0002735531     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005126
                  INT        0.0000005126     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796608
                  INT       -0.0523796608     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010560467
                  INT       -0.0010560467     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156150
                  INT        0.0000156150     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079420
                  INT       -0.0486079420     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001722146
                  INT       -0.0001722146     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880315
                  INT       -0.0000880315     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345007892
                  INT       -0.0345007892     RAT   1.0000000000
 IT   8  spin     DNS        0.0061061142
                  INT        0.0061061142     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004747779
                  INT       -0.0004747779     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000550
 <SCF>:     TOTDOSEF    28.9753826016  TOTDOSEFX   28.9753826016

 <CHRDNS>:  TOTNOS       9.0000000550  DQ           0.0000000550
 <CHRDNS>:  TOTDOS      28.9753826016  TOTDOSX     28.9753826016


 *******************************************************************************

 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    0.69989030


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8171  -0.0130   0.04041 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8271  -0.0137   0.04028 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3548  -0.0539   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3528  -0.0560   0.01329  0.00075    -5.27 v+c   -0.05
 E_band         2.87468142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2687  -0.0964  -0.01750  0.00083     0.71 cor    9.59
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2758  -0.0994  -0.01746  0.00081    -7.47 v+c    2.13
 E_band         3.50521616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2759  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2932  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5199   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5393   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.65 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8226   0.2405   0.07480 -0.00355    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8397   0.2447   0.07446 -0.00357    11.23 v+c  -12.69
 E_band         3.45142666 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320456448172     
 <SCF>:   QEL    21.895128532344110     
 <SCF>:   QEL    22.987733224917854     
 <SCF>:   QEL    24.065613077847470     
 <SCF>:   QEL    13.014624158570665     
 <SCF>:   QEL    21.939063751996265     
 <SCF>:   QEL    23.029491168693287     
 <SCF>:   QEL    24.109484557680329     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1776D-07     B =  3.0065D-07
     rms-error for type  2:  V =  5.8902D-07     B =  2.1831D-07
     rms-error for type  3:  V =  2.6938D-07     B =  1.2739D-06
     rms-error for type  4:  V =  2.0074D-07     B =  3.0355D-06
     rms-error for type  5:  V =  6.2132D-07     B =  3.1328D-07
     rms-error for type  6:  V =  7.6536D-08     B =  2.8487D-07
     rms-error for type  7:  V =  3.8304D-07     B =  1.3770D-06
     rms-error for type  8:  V =  5.0286D-07     B =  4.2199D-06
     iter. 169     average:  V =  6.2132D-07     B =  4.2199D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 169 ERR 0.621E-06 0.422E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722322      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720145       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099649       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097247        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174923        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173978        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405219        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173034         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406164         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172090         3543.832     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    -355.61973708     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972910      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038060      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010923       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321298       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606979       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306812         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299573        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750228        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612884        -1002.517    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.943     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422606         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561275         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932360     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931160      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531647      -180154.318    -0.998
   3   2s1/2  1/2  -1   3     -42.98398107       180161.640     0.998
                                                      7.322    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924347       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889193       -10109.207    -0.331
   3   2p1/2 -1/2   1   5     -36.10883792       -52996.960     0.330
   3   2p3/2  1/2  -2   3     -35.58854086        10074.969     0.334
   3   2p1/2  1/2   1   3     -36.10918173        53029.944    -0.334
   3   2p3/2  3/2  -2   3     -35.58819025        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338402       -25388.176    -1.000
   3   3s1/2  1/2  -1   3      -3.92991103        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581599        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464017        -1260.217    -0.283
   3   3p1/2 -1/2   1   5      -2.07501447        -6260.876     0.282
   3   3p3/2  1/2  -2   4      -2.01350857         1148.122     0.381
   3   3p1/2  1/2   1   4      -2.07614943         6373.492    -0.381
   3   3p3/2  3/2  -2   3      -2.01241656         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.218
                                      (S)             5.247
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358227     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355643      2312159.528     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046654      -209100.925    -0.998
   4   2s1/2  1/2  -1   3     -48.04757789       209116.953     0.998
                                                     16.027    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477456       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401717       -11764.194    -0.330
   4   2p1/2 -1/2   1   5     -40.73686503       -61849.011     0.328
   4   2p3/2  1/2  -2   3     -40.10326155        11693.829     0.336
   4   2p1/2  1/2   1   3     -40.73760404        61916.630    -0.335
   4   2p3/2  3/2  -2   3     -40.10250768        35187.833     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206208       -29942.700    -1.000
   4   3s1/2  1/2  -1   3      -4.48526867        29935.819     1.000
                                                     -6.881     0.000

   4   3p3/2 -3/2  -2  14      -2.38500147        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266878        -1545.262    -0.253
   4   3p1/2 -1/2   1   5      -2.45742664        -7444.101     0.253
   4   3p3/2  1/2  -2   4      -2.38047386         1336.972     0.406
   4   3p1/2  1/2   1   4      -2.45963147         7653.938    -0.406
   4   3p3/2  3/2  -2   3      -2.37839488         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.595
                                      (S)             9.639
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998199       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856701     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855438      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139151      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135212       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400836       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697284       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698486        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226124       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837618        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833083         -994.020    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.482     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660261         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184220      -180159.404    -0.998
   7   2s1/2  1/2  -1   3     -43.01231487       180156.753     0.998
                                                     -2.650     0.000

   7   2p3/2 -3/2  -2   9     -35.61587968       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600226       -10086.016    -0.333
   7   2p1/2 -1/2   1   5     -36.13641296       -53018.980     0.332
   7   2p3/2  1/2  -2   3     -35.61612490        10097.975     0.332
   7   2p1/2  1/2   1   3     -36.13629298        53007.478    -0.331
   7   2p3/2  3/2  -2   3     -35.61624760        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400685       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95521945        25416.162     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511510        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550307        -1183.123    -0.350
   7   3p1/2 -1/2   1   5      -2.09747438        -6352.569     0.350
   7   3p3/2  1/2  -2   3      -2.03589598         1221.942     0.316
   7   3p1/2  1/2   1   3      -2.09708004         6313.523    -0.316
   7   3p3/2  3/2  -2   3      -2.03629402         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.741
                                      (S)            -1.750
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023355     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026881      2312161.860     0.990
                                                     -1.184     0.000

   8   2s1/2 -1/2  -1   7     -48.06096956      -209130.631    -0.998
   8   2s1/2  1/2  -1   3     -48.06823947       209090.157     0.998
                                                    -40.474     0.000

   8   2p3/2 -3/2  -2   9     -40.11645515       -35190.274    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834229       -11641.737    -0.340
   8   2p1/2 -1/2   1   5     -40.75384119       -61967.413     0.339
   8   2p3/2  1/2  -2   3     -40.12024045        11818.502     0.325
   8   2p1/2  1/2   1   3     -40.75198505        61797.587    -0.324
   8   2p3/2  3/2  -2   3     -40.12214980        35183.438     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412735       -29944.527    -1.000
   8   3s1/2  1/2  -1   3      -4.51117074        29962.155     1.000
                                                     17.627    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665875        -4286.059    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144252        -1244.573    -0.503
   8   3p1/2 -1/2   1   5      -2.47523769        -7755.247     0.503
   8   3p3/2  1/2  -2   4      -2.39685122         1774.297     0.123
   8   3p1/2  1/2   1   4      -2.46980359         7221.537    -0.123
   8   3p3/2  3/2  -2   3      -2.40322072         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.927
                                      (S)           -24.031
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466699
                  INT       -0.0330466699     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048177
                  INT       -0.0002048177     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055464
                  INT        0.0000055464     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190947040
                  INT       -0.0190947040     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010348794
                  INT       -0.0010348794     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099335
                  INT       -0.0001099335     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378137
                  INT        0.0056378137     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041149818
                  INT       -0.0041149818     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736909
                  INT        0.0000736909     RAT   1.0000000000
 IT   4  charge   DNS        0.0164815103
                  INT        0.0164815103     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040132606
                  INT       -0.0040132606     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156782
                  INT       -0.0000156782     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700866
                  INT       -0.0332700866     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735688
                  INT       -0.0002735688     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005129
                  INT        0.0000005129     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796584
                  INT       -0.0523796584     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010560974
                  INT       -0.0010560974     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156172
                  INT        0.0000156172     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079238
                  INT       -0.0486079238     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001721572
                  INT       -0.0001721572     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880397
                  INT       -0.0000880397     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345007166
                  INT       -0.0345007166     RAT   1.0000000000
 IT   8  spin     DNS        0.0061065242
                  INT        0.0061065242     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004748054
                  INT       -0.0004748054     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999919
 <SCF>:     TOTDOSEF    28.9753857053  TOTDOSEFX   28.9753857053

 <CHRDNS>:  TOTNOS       8.9999999919  DQ          -0.0000000081
 <CHRDNS>:  TOTDOS      28.9753857053  TOTDOSX     28.9753857053


 *******************************************************************************

 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    0.69989030


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638602 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8171  -0.0130   0.04041 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8272  -0.0137   0.04028 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3548  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3528  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2688  -0.0964  -0.01750  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2758  -0.0994  -0.01747  0.00081    -7.47 v+c    2.13
 E_band         3.50521612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2760  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2932  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8154   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5199   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5393   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8227   0.2405   0.07481 -0.00355    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8397   0.2447   0.07446 -0.00357    11.23 v+c  -12.70
 E_band         3.45142659 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320457079230     
 <SCF>:   QEL    21.895128526029424     
 <SCF>:   QEL    22.987733231895835     
 <SCF>:   QEL    24.065613063020972     
 <SCF>:   QEL    13.014624155881611     
 <SCF>:   QEL    21.939063756026730     
 <SCF>:   QEL    23.029491197652156     
 <SCF>:   QEL    24.109484525680376     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.5067D-07     B =  2.4507D-07
     rms-error for type  2:  V =  5.9879D-07     B =  1.5275D-07
     rms-error for type  3:  V =  4.0291D-07     B =  1.3181D-06
     rms-error for type  4:  V =  1.6547D-07     B =  2.9550D-06
     rms-error for type  5:  V =  7.0500D-07     B =  3.6613D-07
     rms-error for type  6:  V =  5.0048D-08     B =  3.1656D-07
     rms-error for type  7:  V =  6.5377D-07     B =  1.2188D-06
     rms-error for type  8:  V =  7.1584D-07     B =  4.2032D-06
     iter. 170     average:  V =  7.1584D-07     B =  4.2032D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 170 ERR 0.716E-06 0.420E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722322      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720144       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097247        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174923        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173978        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99405219        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173034         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406163         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172090         3543.832     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    -355.61973707     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972909      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038060      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010923       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606979       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306812         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299573        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750230        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612885        -1002.517    -0.319
   2   3p1/2 -1/2   1   5      -1.68396621        -5172.943     0.319
   2   3p3/2  1/2  -2   3      -1.63586943          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422607         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561277         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932356     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931156      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531649      -180154.318    -0.998
   3   2s1/2  1/2  -1   3     -42.98398102       180161.640     0.998
                                                      7.323    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924348       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889192       -10109.208    -0.331
   3   2p1/2 -1/2   1   5     -36.10883789       -52996.959     0.330
   3   2p3/2  1/2  -2   3     -35.58854083        10074.968     0.334
   3   2p1/2  1/2   1   3     -36.10918172        53029.945    -0.334
   3   2p3/2  3/2  -2   3     -35.58819020        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338411       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991093        25385.908     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581608        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464020        -1260.221    -0.283
   3   3p1/2 -1/2   1   5      -2.07501444        -6260.873     0.282
   3   3p3/2  1/2  -2   4      -2.01350854         1148.119     0.381
   3   3p1/2  1/2   1   4      -2.07614947         6373.494    -0.381
   3   3p3/2  3/2  -2   3      -2.01241646         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.218
                                      (S)             5.247
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358223     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355639      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046668      -209100.924    -0.998
   4   2s1/2  1/2  -1   3     -48.04757771       209116.953     0.998
                                                     16.029    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477466       -35185.128    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401719       -11764.198    -0.329
   4   2p1/2 -1/2   1   5     -40.73686496       -61849.007     0.328
   4   2p3/2  1/2  -2   3     -40.10326149        11693.826     0.336
   4   2p1/2  1/2   1   3     -40.73760405        61916.633    -0.335
   4   2p3/2  3/2  -2   3     -40.10250754        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206244       -29942.700    -1.000
   4   3s1/2  1/2  -1   3      -4.48526830        29935.818     1.000
                                                     -6.882     0.000

   4   3p3/2 -3/2  -2  14      -2.38500182        -4285.024    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266887        -1545.276    -0.253
   4   3p1/2 -1/2   1   5      -2.45742655        -7444.087     0.253
   4   3p3/2  1/2  -2   4      -2.38047371         1336.964     0.406
   4   3p1/2  1/2   1   4      -2.45963161         7653.946    -0.406
   4   3p3/2  3/2  -2   3      -2.37839452         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.596
                                      (S)             9.640
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998199       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328484        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092942         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856700     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855437      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139151      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135212       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400835       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697284       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226123       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213329        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837617        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -994.020    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.482     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.326     0.336
   6   3p1/2  1/2   1   3      -1.70660261         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610399     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609602      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184215      -180159.404    -0.998
   7   2s1/2  1/2  -1   3     -43.01231491       180156.753     0.998
                                                     -2.651     0.000

   7   2p3/2 -3/2  -2   9     -35.61587963       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600224       -10086.015    -0.333
   7   2p1/2 -1/2   1   5     -36.13641296       -53018.981     0.332
   7   2p3/2  1/2  -2   3     -35.61612490        10097.976     0.332
   7   2p1/2  1/2   1   3     -36.13629295        53007.477    -0.331
   7   2p3/2  3/2  -2   3     -35.61624762        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400672       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95521957        25416.162     1.000
                                                      0.924    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511497        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550302        -1183.119    -0.350
   7   3p1/2 -1/2   1   5      -2.09747442        -6352.573     0.350
   7   3p3/2  1/2  -2   3      -2.03589601         1221.946     0.316
   7   3p1/2  1/2   1   3      -2.09708000         6313.518    -0.316
   7   3p3/2  3/2  -2   3      -2.03629413         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.741
                                      (S)            -1.750
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023353     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026879      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096934      -209130.632    -0.998
   8   2s1/2  1/2  -1   3     -48.06823962       209090.156     0.998
                                                    -40.476     0.000

   8   2p3/2 -3/2  -2   9     -40.11645497       -35190.274    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834221       -11641.733    -0.340
   8   2p1/2 -1/2   1   5     -40.75384121       -61967.418     0.339
   8   2p3/2  1/2  -2   3     -40.12024046        11818.507     0.325
   8   2p1/2  1/2   1   3     -40.75198497        61797.583    -0.324
   8   2p3/2  3/2  -2   3     -40.12214992        35183.438     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412687       -29944.527    -1.000
   8   3s1/2  1/2  -1   3      -4.51117116        29962.155     1.000
                                                     17.628    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665829        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144227        -1244.567    -0.503
   8   3p1/2 -1/2   1   5      -2.47523788        -7755.253     0.503
   8   3p3/2  1/2  -2   4      -2.39685125         1774.319     0.123
   8   3p1/2  1/2   1   4      -2.46980352         7221.514    -0.123
   8   3p3/2  3/2  -2   3      -2.40322113         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.928
                                      (S)           -24.033
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466661
                  INT       -0.0330466661     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048275
                  INT       -0.0002048275     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055468
                  INT        0.0000055468     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190947336
                  INT       -0.0190947336     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010349169
                  INT       -0.0010349169     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099400
                  INT       -0.0001099400     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378112
                  INT        0.0056378112     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041152366
                  INT       -0.0041152366     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000736964
                  INT        0.0000736964     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814969
                  INT        0.0164814969     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040135145
                  INT       -0.0040135145     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156813
                  INT       -0.0000156813     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700861
                  INT       -0.0332700861     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002735836
                  INT       -0.0002735836     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005132
                  INT        0.0000005132     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796568
                  INT       -0.0523796568     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010561457
                  INT       -0.0010561457     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156191
                  INT        0.0000156191     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486079088
                  INT       -0.0486079088     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001721064
                  INT       -0.0001721064     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880473
                  INT       -0.0000880473     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345006502
                  INT       -0.0345006502     RAT   1.0000000000
 IT   8  spin     DNS        0.0061069077
                  INT        0.0061069077     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004748313
                  INT       -0.0004748313     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999782
 <SCF>:     TOTDOSEF    28.9753880183  TOTDOSEFX   28.9753880183

 <CHRDNS>:  TOTNOS       8.9999999782  DQ          -0.0000000218
 <CHRDNS>:  TOTDOS      28.9753880183  TOTDOSX     28.9753880183


 *******************************************************************************

 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    0.69989030


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0712  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638603 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8172  -0.0130   0.04041 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8272  -0.0137   0.04029 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561885 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3548  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3529  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2688  -0.0964  -0.01750  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2759  -0.0995  -0.01747  0.00082    -7.47 v+c    2.13
 E_band         3.50521610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0084   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222500 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2760  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2932  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5200   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5394   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.03
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2947   4.6082    0.8227   0.2405   0.07481 -0.00355    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6382   6.1095    0.8398   0.2447   0.07446 -0.00357    11.23 v+c  -12.70
 E_band         3.45142653 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188475 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320462655655     
 <SCF>:   QEL    21.895128518598909     
 <SCF>:   QEL    22.987733237560985     
 <SCF>:   QEL    24.065613069075102     
 <SCF>:   QEL    13.014624168890128     
 <SCF>:   QEL    21.939063762518735     
 <SCF>:   QEL    23.029491185732155     
 <SCF>:   QEL    24.109484504950988     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.8934D-07     B =  2.0549D-07
     rms-error for type  2:  V =  6.7984D-07     B =  2.3566D-07
     rms-error for type  3:  V =  4.2496D-07     B =  1.3581D-06
     rms-error for type  4:  V =  2.8085D-07     B =  2.8747D-06
     rms-error for type  5:  V =  4.8932D-07     B =  4.1020D-07
     rms-error for type  6:  V =  1.3971D-07     B =  3.4474D-07
     rms-error for type  7:  V =  4.8777D-07     B =  1.0805D-06
     rms-error for type  8:  V =  7.1410D-07     B =  4.1999D-06
     iter. 171     average:  V =  7.1410D-07     B =  4.1999D-06

     execution time for last iteration        13.373 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 171 ERR 0.714E-06 0.420E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722322      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720144       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097246        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174923        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173978        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405219        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173033         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406163         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172089         3543.832     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    -355.61973704     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972906      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010923       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299572        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829145       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750232        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639112        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612886        -1002.517    -0.319
   2   3p1/2 -1/2   1   5      -1.68396623        -5172.944     0.319
   2   3p3/2  1/2  -2   3      -1.63586945          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422608         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561279         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932355     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931155      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531658      -180154.317    -0.998
   3   2s1/2  1/2  -1   3     -42.98398094       180161.641     0.998
                                                      7.324    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924354       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889194       -10109.210    -0.331
   3   2p1/2 -1/2   1   5     -36.10883787       -52996.957     0.330
   3   2p3/2  1/2  -2   3     -35.58854081        10074.966     0.334
   3   2p1/2  1/2   1   3     -36.10918174        53029.947    -0.334
   3   2p3/2  3/2  -2   3     -35.58819014        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338433       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991071        25385.907     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581629        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464025        -1260.229    -0.283
   3   3p1/2 -1/2   1   5      -2.07501438        -6260.865     0.282
   3   3p3/2  1/2  -2   4      -2.01350845         1148.114     0.381
   3   3p1/2  1/2   1   4      -2.07614954         6373.500    -0.381
   3   3p3/2  3/2  -2   3      -2.01241625         3598.711     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.219
                                      (S)             5.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358220     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355636      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046701      -209100.922    -0.998
   4   2s1/2  1/2  -1   3     -48.04757735       209116.955     0.998
                                                     16.033    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477491       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401726       -11764.207    -0.329
   4   2p1/2 -1/2   1   5     -40.73686486       -61848.999     0.328
   4   2p3/2  1/2  -2   3     -40.10326138        11693.817     0.336
   4   2p1/2  1/2   1   3     -40.73760412        61916.641    -0.335
   4   2p3/2  3/2  -2   3     -40.10250725        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206324       -29942.701    -1.000
   4   3s1/2  1/2  -1   3      -4.48526748        29935.817     1.000
                                                     -6.884     0.000

   4   3p3/2 -3/2  -2  14      -2.38500260        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266906        -1545.307    -0.253
   4   3p1/2 -1/2   1   5      -2.45742634        -7444.055     0.253
   4   3p3/2  1/2  -2   4      -2.38047338         1336.945     0.407
   4   3p1/2  1/2   1   4      -2.45963193         7653.965    -0.406
   4   3p3/2  3/2  -2   3      -2.37839372         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.598
                                      (S)             9.642
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299735      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300403       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998201       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998494        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092776        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092860        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328485        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092943         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328400         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093027         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855436      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139150      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135212       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400835       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399622        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697284       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397195        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226122       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837616        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -994.020    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.482     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660261         5204.139    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610399     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609601      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184204      -180159.404    -0.998
   7   2s1/2  1/2  -1   3     -43.01231502       180156.753     0.998
                                                     -2.652     0.000

   7   2p3/2 -3/2  -2   9     -35.61587955       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600221       -10086.012    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.984     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.979     0.332
   7   2p1/2  1/2   1   3     -36.13629293        53007.474    -0.331
   7   2p3/2  3/2  -2   3     -35.61624771        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400644       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95521984        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511470        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550292        -1183.111    -0.350
   7   3p1/2 -1/2   1   5      -2.09747451        -6352.581     0.350
   7   3p3/2  1/2  -2   3      -2.03589609         1221.956     0.316
   7   3p1/2  1/2   1   3      -2.09707991         6313.509    -0.316
   7   3p3/2  3/2  -2   3      -2.03629440         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.742
                                      (S)            -1.751
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000226

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023346     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026872      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096881      -209130.635    -0.998
   8   2s1/2  1/2  -1   3     -48.06823997       209090.153     0.998
                                                    -40.481     0.000

   8   2p3/2 -3/2  -2   9     -40.11645454       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834201       -11641.722    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.428     0.339
   8   2p3/2  1/2  -2   3     -40.12024049        11818.518     0.325
   8   2p1/2  1/2   1   3     -40.75198477        61797.572    -0.324
   8   2p3/2  3/2  -2   3     -40.12215017        35183.438     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412578       -29944.526    -1.000
   8   3s1/2  1/2  -1   3      -4.51117214        29962.156     1.000
                                                     17.630    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665723        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144171        -1244.552    -0.503
   8   3p1/2 -1/2   1   5      -2.47523834        -7755.267     0.503
   8   3p3/2  1/2  -2   4      -2.39685132         1774.371     0.123
   8   3p1/2  1/2   1   4      -2.46980334         7221.462    -0.123
   8   3p3/2  3/2  -2   3      -2.40322208         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.931
                                      (S)           -24.036
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466576
                  INT       -0.0330466576     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048500
                  INT       -0.0002048500     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055475
                  INT        0.0000055475     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190947985
                  INT       -0.0190947985     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010350085
                  INT       -0.0010350085     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099547
                  INT       -0.0001099547     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378043
                  INT        0.0056378043     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041158166
                  INT       -0.0041158166     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737087
                  INT        0.0000737087     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814655
                  INT        0.0164814655     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040140913
                  INT       -0.0040140913     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156878
                  INT       -0.0000156878     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700854
                  INT       -0.0332700854     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736175
                  INT       -0.0002736175     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005138
                  INT        0.0000005138     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796536
                  INT       -0.0523796536     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010562581
                  INT       -0.0010562581     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156233
                  INT        0.0000156233     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078744
                  INT       -0.0486078744     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001719989
                  INT       -0.0001719989     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880643
                  INT       -0.0000880643     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345004985
                  INT       -0.0345004985     RAT   1.0000000000
 IT   8  spin     DNS        0.0061077795
                  INT        0.0061077795     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004748905
                  INT       -0.0004748905     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999793
 <SCF>:     TOTDOSEF    28.9753933187  TOTDOSEFX   28.9753933187

 <CHRDNS>:  TOTNOS       8.9999999793  DQ          -0.0000000207
 <CHRDNS>:  TOTDOS      28.9753933187  TOTDOSX     28.9753933187


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0084   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8173  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8274  -0.0137   0.04029 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3549  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3529  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0015  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2689  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2759  -0.0995  -0.01747  0.00082    -7.47 v+c    2.13
 E_band         3.50521601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2760  -0.0028  -0.01285  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5201   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5395   0.0167  -0.01809 -0.00056     0.64 v+c   -1.10
 E_band         2.80031676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8228   0.2406   0.07482 -0.00355    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8399   0.2448   0.07447 -0.00358    11.23 v+c  -12.70
 E_band         3.45142638 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320477787057     
 <SCF>:   QEL    21.895128524118636     
 <SCF>:   QEL    22.987733227838429     
 <SCF>:   QEL    24.065613022392508     
 <SCF>:   QEL    13.014624217091495     
 <SCF>:   QEL    21.939063774114949     
 <SCF>:   QEL    23.029491220476487     
 <SCF>:   QEL    24.109484460955940     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.5828D-08     B =  1.5723D-07
     rms-error for type  2:  V =  3.2762D-07     B =  5.1517D-07
     rms-error for type  3:  V =  3.6171D-07     B =  1.4451D-06
     rms-error for type  4:  V =  1.2195D-07     B =  2.6765D-06
     rms-error for type  5:  V =  1.2059D-07     B =  4.9051D-07
     rms-error for type  6:  V =  1.2611D-07     B =  4.0527D-07
     rms-error for type  7:  V =  6.5110D-07     B =  7.9693D-07
     rms-error for type  8:  V =  8.4575D-07     B =  4.2261D-06
     iter. 172     average:  V =  8.4575D-07     B =  4.2261D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 172 ERR 0.846E-06 0.423E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722321      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720143       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097246        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405218        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173033         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406163         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172089         3543.832     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    -355.61973702     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972904      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010923       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299572        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829146       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750234        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639113        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.516    -0.319
   2   3p1/2 -1/2   1   5      -1.68396624        -5172.944     0.319
   2   3p3/2  1/2  -2   3      -1.63586946          975.558     0.348
   2   3p1/2  1/2   1   3      -1.68422609         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561281         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932350     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931151      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531662      -180154.317    -0.998
   3   2s1/2  1/2  -1   3     -42.98398084       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924357       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889193       -10109.212    -0.331
   3   2p1/2 -1/2   1   5     -36.10883782       -52996.955     0.330
   3   2p3/2  1/2  -2   3     -35.58854076        10074.964     0.334
   3   2p1/2  1/2   1   3     -36.10918173        53029.948    -0.334
   3   2p3/2  3/2  -2   3     -35.58819005        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338450       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991053        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581646        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464030        -1260.236    -0.283
   3   3p1/2 -1/2   1   5      -2.07501432        -6260.858     0.282
   3   3p3/2  1/2  -2   4      -2.01350838         1148.109     0.381
   3   3p1/2  1/2   1   4      -2.07614961         6373.505    -0.381
   3   3p3/2  3/2  -2   3      -2.01241606         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358214     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355629      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046726      -209100.921    -0.998
   4   2s1/2  1/2  -1   3     -48.04757702       209116.957     0.998
                                                     16.036    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477510       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401730       -11764.214    -0.329
   4   2p1/2 -1/2   1   5     -40.73686474       -61848.992     0.328
   4   2p3/2  1/2  -2   3     -40.10326126        11693.810     0.336
   4   2p1/2  1/2   1   3     -40.73760416        61916.648    -0.335
   4   2p3/2  3/2  -2   3     -40.10250698        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206392       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526678        29935.817     1.000
                                                     -6.885     0.000

   4   3p3/2 -3/2  -2  14      -2.38500325        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266922        -1545.333    -0.253
   4   3p1/2 -1/2   1   5      -2.45742616        -7444.029     0.253
   4   3p3/2  1/2  -2   4      -2.38047311         1336.929     0.407
   4   3p1/2  1/2   1   4      -2.45963219         7653.981    -0.406
   4   3p3/2  3/2  -2   3      -2.37839305         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.600
                                      (S)             9.644
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299736      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300403       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998201       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998494        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092776        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092860        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328486        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092943         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328400         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093027         3547.256     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    -355.64856697     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855434      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139150      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135213       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400834       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399621        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697283       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397195        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837615        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833082         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660260         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610396     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609598      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184194      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231510       180156.752     0.998
                                                     -2.653     0.000

   7   2p3/2 -3/2  -2   9     -35.61587946       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600217       -10086.010    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.986     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.981     0.332
   7   2p1/2  1/2   1   3     -36.13629289        53007.472    -0.331
   7   2p3/2  3/2  -2   3     -35.61624776        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400620       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522006        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511446        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550283        -1183.104    -0.350
   7   3p1/2 -1/2   1   5      -2.09747458        -6352.589     0.350
   7   3p3/2  1/2  -2   3      -2.03589616         1221.964     0.316
   7   3p1/2  1/2   1   3      -2.09707983         6313.501    -0.316
   7   3p3/2  3/2  -2   3      -2.03629462         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.743
                                      (S)            -1.752
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023341     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026867      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096837      -209130.637    -0.998
   8   2s1/2  1/2  -1   3     -48.06824027       209090.151     0.998
                                                    -40.485     0.000

   8   2p3/2 -3/2  -2   9     -40.11645418       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834184       -11641.714    -0.340
   8   2p1/2 -1/2   1   5     -40.75384126       -61967.436     0.339
   8   2p3/2  1/2  -2   3     -40.12024051        11818.527     0.325
   8   2p1/2  1/2   1   3     -40.75198461        61797.564    -0.324
   8   2p3/2  3/2  -2   3     -40.12215039        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412487       -29944.525    -1.000
   8   3s1/2  1/2  -1   3      -4.51117295        29962.157     1.000
                                                     17.632    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665634        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144124        -1244.540    -0.503
   8   3p1/2 -1/2   1   5      -2.47523871        -7755.279     0.503
   8   3p3/2  1/2  -2   4      -2.39685137         1774.415     0.123
   8   3p1/2  1/2   1   4      -2.46980318         7221.418    -0.123
   8   3p3/2  3/2  -2   3      -2.40322288         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.933
                                      (S)           -24.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466502
                  INT       -0.0330466502     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048690
                  INT       -0.0002048690     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055482
                  INT        0.0000055482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948553
                  INT       -0.0190948553     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010350838
                  INT       -0.0010350838     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099671
                  INT       -0.0001099671     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377991
                  INT        0.0056377991     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041163042
                  INT       -0.0041163042     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737192
                  INT        0.0000737192     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814404
                  INT        0.0164814404     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040145764
                  INT       -0.0040145764     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156934
                  INT       -0.0000156934     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700845
                  INT       -0.0332700845     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736460
                  INT       -0.0002736460     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005143
                  INT        0.0000005143     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796503
                  INT       -0.0523796503     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563522
                  INT       -0.0010563522     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156269
                  INT        0.0000156269     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078452
                  INT       -0.0486078452     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001719072
                  INT       -0.0001719072     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880787
                  INT       -0.0000880787     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003708
                  INT       -0.0345003708     RAT   1.0000000000
 IT   8  spin     DNS        0.0061085126
                  INT        0.0061085126     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749402
                  INT       -0.0004749402     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999502
 <SCF>:     TOTDOSEF    28.9753978324  TOTDOSEFX   28.9753978324

 <CHRDNS>:  TOTNOS       8.9999999502  DQ          -0.0000000498
 <CHRDNS>:  TOTDOS      28.9753978324  TOTDOSX     28.9753978324


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8174  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3549  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2689  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5201   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8229   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142626 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188472 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320487591365     
 <SCF>:   QEL    21.895128508572427     
 <SCF>:   QEL    22.987733238268692     
 <SCF>:   QEL    24.065613022398221     
 <SCF>:   QEL    13.014624228000512     
 <SCF>:   QEL    21.939063787808276     
 <SCF>:   QEL    23.029491213980808     
 <SCF>:   QEL    24.109484417326030     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.4286D-08     B =  1.6344D-07
     rms-error for type  2:  V =  4.3785D-07     B =  7.7955D-07
     rms-error for type  3:  V =  4.3631D-07     B =  1.5189D-06
     rms-error for type  4:  V =  1.6696D-07     B =  2.5244D-06
     rms-error for type  5:  V =  2.7650D-07     B =  5.6813D-07
     rms-error for type  6:  V =  2.7394D-07     B =  4.5809D-07
     rms-error for type  7:  V =  4.9240D-07     B =  5.7620D-07
     rms-error for type  8:  V =  9.2264D-07     B =  4.2395D-06
     iter. 173     average:  V =  9.2264D-07     B =  4.2395D-06

     execution time for last iteration        13.386 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 173 ERR 0.923E-06 0.424E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722321      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720143       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097246        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405218        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173033         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406163         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172089         3543.832     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    -355.61973703     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972905      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010923       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314052        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299572        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829146       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750232        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639113        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.516    -0.319
   2   3p1/2 -1/2   1   5      -1.68396623        -5172.944     0.319
   2   3p3/2  1/2  -2   3      -1.63586945          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422608         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561280         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932354     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931154      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531663      -180154.317    -0.998
   3   2s1/2  1/2  -1   3     -42.98398087       180161.641     0.998
                                                      7.324    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924358       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889195       -10109.212    -0.331
   3   2p1/2 -1/2   1   5     -36.10883784       -52996.956     0.330
   3   2p3/2  1/2  -2   3     -35.58854078        10074.964     0.334
   3   2p1/2  1/2   1   3     -36.10918174        53029.948    -0.334
   3   2p3/2  3/2  -2   3     -35.58819008        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338447       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991056        25385.907     1.000
                                                     -2.269     0.000

   3   3p3/2 -3/2  -2  14      -2.01581643        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464029        -1260.234    -0.283
   3   3p1/2 -1/2   1   5      -2.07501433        -6260.859     0.282
   3   3p3/2  1/2  -2   4      -2.01350839         1148.109     0.381
   3   3p1/2  1/2   1   4      -2.07614960         6373.504    -0.381
   3   3p3/2  3/2  -2   3      -2.01241610         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.219
                                      (S)             5.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358218     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355633      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046722      -209100.921    -0.998
   4   2s1/2  1/2  -1   3     -48.04757710       209116.957     0.998
                                                     16.036    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477508       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401730       -11764.212    -0.329
   4   2p1/2 -1/2   1   5     -40.73686478       -61848.994     0.328
   4   2p3/2  1/2  -2   3     -40.10326130        11693.812     0.336
   4   2p1/2  1/2   1   3     -40.73760416        61916.647    -0.335
   4   2p3/2  3/2  -2   3     -40.10250705        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206377       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526693        29935.817     1.000
                                                     -6.885     0.000

   4   3p3/2 -3/2  -2  14      -2.38500311        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266918        -1545.328    -0.253
   4   3p1/2 -1/2   1   5      -2.45742620        -7444.035     0.253
   4   3p3/2  1/2  -2   4      -2.38047317         1336.932     0.407
   4   3p1/2  1/2   1   4      -2.45963214         7653.978    -0.406
   4   3p3/2  3/2  -2   3      -2.37839319         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.600
                                      (S)             9.643
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299735      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300403       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998200       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998494        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092776        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092859        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328485        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092943         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328400         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093027         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139150      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135212       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400834       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399621        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697283       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398408         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698485        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837615        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833081         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660260         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610397     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609600      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184196      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231508       180156.752     0.998
                                                     -2.653     0.000

   7   2p3/2 -3/2  -2   9     -35.61587948       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600218       -10086.010    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.985     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.980     0.332
   7   2p1/2  1/2   1   3     -36.13629290        53007.472    -0.331
   7   2p3/2  3/2  -2   3     -35.61624775        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400625       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522001        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511451        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550285        -1183.105    -0.350
   7   3p1/2 -1/2   1   5      -2.09747456        -6352.587     0.350
   7   3p3/2  1/2  -2   3      -2.03589614         1221.962     0.316
   7   3p1/2  1/2   1   3      -2.09707984         6313.503    -0.316
   7   3p3/2  3/2  -2   3      -2.03629457         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.743
                                      (S)            -1.752
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023340     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026867      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096845      -209130.636    -0.998
   8   2s1/2  1/2  -1   3     -48.06824021       209090.152     0.998
                                                    -40.485     0.000

   8   2p3/2 -3/2  -2   9     -40.11645424       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834186       -11641.715    -0.340
   8   2p1/2 -1/2   1   5     -40.75384125       -61967.435     0.339
   8   2p3/2  1/2  -2   3     -40.12024050        11818.526     0.325
   8   2p1/2  1/2   1   3     -40.75198463        61797.565    -0.324
   8   2p3/2  3/2  -2   3     -40.12215035        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412503       -29944.525    -1.000
   8   3s1/2  1/2  -1   3      -4.51117280        29962.157     1.000
                                                     17.632    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665650        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144133        -1244.543    -0.503
   8   3p1/2 -1/2   1   5      -2.47523864        -7755.277     0.503
   8   3p3/2  1/2  -2   4      -2.39685136         1774.407     0.123
   8   3p1/2  1/2   1   4      -2.46980321         7221.426    -0.123
   8   3p3/2  3/2  -2   3      -2.40322273         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.933
                                      (S)           -24.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466520
                  INT       -0.0330466520     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048656
                  INT       -0.0002048656     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055480
                  INT        0.0000055480     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948428
                  INT       -0.0190948428     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010350740
                  INT       -0.0010350740     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099646
                  INT       -0.0001099646     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377997
                  INT        0.0056377997     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041162116
                  INT       -0.0041162116     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737171
                  INT        0.0000737171     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814446
                  INT        0.0164814446     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040144834
                  INT       -0.0040144834     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156921
                  INT       -0.0000156921     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700848
                  INT       -0.0332700848     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736408
                  INT       -0.0002736408     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005142
                  INT        0.0000005142     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796512
                  INT       -0.0523796512     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563362
                  INT       -0.0010563362     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156261
                  INT        0.0000156261     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078518
                  INT       -0.0486078518     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001719307
                  INT       -0.0001719307     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880758
                  INT       -0.0000880758     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003957
                  INT       -0.0345003957     RAT   1.0000000000
 IT   8  spin     DNS        0.0061083725
                  INT        0.0061083725     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749310
                  INT       -0.0004749310     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999903
 <SCF>:     TOTDOSEF    28.9753965764  TOTDOSEFX   28.9753965764

 <CHRDNS>:  TOTNOS       8.9999999903  DQ          -0.0000000097
 <CHRDNS>:  TOTDOS      28.9753965764  TOTDOSX     28.9753965764


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5763   2.6067   -0.8174  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8274  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3549  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2689  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5201   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5395   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8229   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142629 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320487674380     
 <SCF>:   QEL    21.895128514297106     
 <SCF>:   QEL    22.987733231955058     
 <SCF>:   QEL    24.065613018421633     
 <SCF>:   QEL    13.014624222292726     
 <SCF>:   QEL    21.939063784496327     
 <SCF>:   QEL    23.029491214421096     
 <SCF>:   QEL    24.109484432703130     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.5344D-08     B =  1.5390D-07
     rms-error for type  2:  V =  3.5288D-07     B =  6.9922D-07
     rms-error for type  3:  V =  3.6908D-07     B =  1.5006D-06
     rms-error for type  4:  V =  1.3649D-07     B =  2.5432D-06
     rms-error for type  5:  V =  1.7195D-07     B =  5.3774D-07
     rms-error for type  6:  V =  2.2510D-07     B =  4.4415D-07
     rms-error for type  7:  V =  4.9365D-07     B =  6.2742D-07
     rms-error for type  8:  V =  8.2193D-07     B =  4.2523D-06
     iter. 174     average:  V =  8.2193D-07     B =  4.2523D-06

     execution time for last iteration        13.379 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 174 ERR 0.822E-06 0.425E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722321      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720143       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097245        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405218        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173032         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.976    -0.334
   1   2p3/2  3/2  -2   3      -3.96172088         3543.832     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    -355.61973704     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972906      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010922       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314052        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.530     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.788     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299571        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829147       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750231        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639114        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.517    -0.319
   2   3p1/2 -1/2   1   5      -1.68396623        -5172.943     0.319
   2   3p3/2  1/2  -2   3      -1.63586945          975.557     0.348
   2   3p1/2  1/2   1   3      -1.68422609         5199.962    -0.347
   2   3p3/2  3/2  -2   3      -1.63561278         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932357     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931157      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531666      -180154.317    -0.998
   3   2s1/2  1/2  -1   3     -42.98398086       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924361       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889197       -10109.213    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.955     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.963     0.334
   3   2p1/2  1/2   1   3     -36.10918176        53029.949    -0.334
   3   2p3/2  3/2  -2   3     -35.58819007        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338454       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991049        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581649        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464030        -1260.237    -0.283
   3   3p1/2 -1/2   1   5      -2.07501431        -6260.856     0.282
   3   3p3/2  1/2  -2   4      -2.01350836         1148.108     0.381
   3   3p1/2  1/2   1   4      -2.07614962         6373.506    -0.381
   3   3p3/2  3/2  -2   3      -2.01241603         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358222     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355637      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046731      -209100.921    -0.998
   4   2s1/2  1/2  -1   3     -48.04757703       209116.957     0.998
                                                     16.037    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477515       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401734       -11764.214    -0.329
   4   2p1/2 -1/2   1   5     -40.73686477       -61848.992     0.328
   4   2p3/2  1/2  -2   3     -40.10326129        11693.810     0.336
   4   2p1/2  1/2   1   3     -40.73760420        61916.649    -0.335
   4   2p3/2  3/2  -2   3     -40.10250700        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206396       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526673        29935.817     1.000
                                                     -6.885     0.000

   4   3p3/2 -3/2  -2  14      -2.38500330        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266923        -1545.335    -0.253
   4   3p1/2 -1/2   1   5      -2.45742615        -7444.027     0.253
   4   3p3/2  1/2  -2   4      -2.38047308         1336.928     0.407
   4   3p1/2  1/2   1   4      -2.45963221         7653.982    -0.406
   4   3p3/2  3/2  -2   3      -2.37839300         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.600
                                      (S)             9.644
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000801

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299734      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300402       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998200       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998494        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092775        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092859        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328485        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092943         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328399         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093026         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139149      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135212       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400834       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399620        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697283       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398407         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698484        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397194        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226120       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837614        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833081         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660260         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610398     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609601      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184194      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231510       180156.752     0.998
                                                     -2.653     0.000

   7   2p3/2 -3/2  -2   9     -35.61587947       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600218       -10086.010    -0.333
   7   2p1/2 -1/2   1   5     -36.13641301       -53018.986     0.332
   7   2p3/2  1/2  -2   3     -35.61612495        10097.981     0.332
   7   2p1/2  1/2   1   3     -36.13629289        53007.472    -0.331
   7   2p3/2  3/2  -2   3     -35.61624777        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400619       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522007        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511445        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550283        -1183.104    -0.350
   7   3p1/2 -1/2   1   5      -2.09747457        -6352.589     0.350
   7   3p3/2  1/2  -2   3      -2.03589615         1221.964     0.316
   7   3p1/2  1/2   1   3      -2.09707982         6313.501    -0.316
   7   3p3/2  3/2  -2   3      -2.03629462         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.743
                                      (S)            -1.752
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023335     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026862      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096827      -209130.637    -0.998
   8   2s1/2  1/2  -1   3     -48.06824031       209090.151     0.998
                                                    -40.486     0.000

   8   2p3/2 -3/2  -2   9     -40.11645409       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834178       -11641.712    -0.340
   8   2p1/2 -1/2   1   5     -40.75384124       -61967.438     0.339
   8   2p3/2  1/2  -2   3     -40.12024049        11818.529     0.325
   8   2p1/2  1/2   1   3     -40.75198456        61797.562    -0.324
   8   2p3/2  3/2  -2   3     -40.12215041        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412469       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117310        29962.157     1.000
                                                     17.632    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665617        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144115        -1244.538    -0.503
   8   3p1/2 -1/2   1   5      -2.47523878        -7755.282     0.503
   8   3p3/2  1/2  -2   4      -2.39685138         1774.423     0.123
   8   3p1/2  1/2   1   4      -2.46980315         7221.410    -0.123
   8   3p3/2  3/2  -2   3      -2.40322302         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.934
                                      (S)           -24.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466489
                  INT       -0.0330466489     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048728
                  INT       -0.0002048728     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055483
                  INT        0.0000055483     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948658
                  INT       -0.0190948658     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351096
                  INT       -0.0010351096     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099687
                  INT       -0.0001099687     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377962
                  INT        0.0056377962     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041163806
                  INT       -0.0041163806     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737205
                  INT        0.0000737205     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814389
                  INT        0.0164814389     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040146498
                  INT       -0.0040146498     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156935
                  INT       -0.0000156935     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700843
                  INT       -0.0332700843     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736511
                  INT       -0.0002736511     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005143
                  INT        0.0000005143     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796485
                  INT       -0.0523796485     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563733
                  INT       -0.0010563733     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156271
                  INT        0.0000156271     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078397
                  INT       -0.0486078397     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001719141
                  INT       -0.0001719141     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880802
                  INT       -0.0000880802     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003475
                  INT       -0.0345003475     RAT   1.0000000000
 IT   8  spin     DNS        0.0061086241
                  INT        0.0061086241     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749488
                  INT       -0.0004749488     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999189
 <SCF>:     TOTDOSEF    28.9753989130  TOTDOSEFX   28.9753989130

 <CHRDNS>:  TOTNOS       8.9999999189  DQ          -0.0000000811
 <CHRDNS>:  TOTDOS      28.9753989130  TOTDOSX     28.9753989130


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8174  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2689  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5201   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8229   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142626 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188474 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320499953383     
 <SCF>:   QEL    21.895128510410210     
 <SCF>:   QEL    22.987733224932207     
 <SCF>:   QEL    24.065613011501405     
 <SCF>:   QEL    13.014624220962041     
 <SCF>:   QEL    21.939063783268594     
 <SCF>:   QEL    23.029491210819803     
 <SCF>:   QEL    24.109484431530266     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.9912D-08     B =  1.5046D-07
     rms-error for type  2:  V =  3.2996D-07     B =  7.1885D-07
     rms-error for type  3:  V =  2.4633D-07     B =  1.5153D-06
     rms-error for type  4:  V =  1.4266D-07     B =  2.4698D-06
     rms-error for type  5:  V =  1.1618D-07     B =  5.2795D-07
     rms-error for type  6:  V =  1.9129D-07     B =  4.5311D-07
     rms-error for type  7:  V =  4.0254D-07     B =  5.8345D-07
     rms-error for type  8:  V =  6.5892D-07     B =  4.2929D-06
     iter. 175     average:  V =  6.5892D-07     B =  4.2929D-06

     execution time for last iteration        13.381 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 175 ERR 0.659E-06 0.429E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722321      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720143       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973706     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972908      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038059      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010920       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314052        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829150       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750227        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639117        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396622        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586943          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561275         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932366     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931166      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531677      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398081       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924371       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889202       -10109.215    -0.331
   3   2p1/2 -1/2   1   5     -36.10883787       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854081        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918182        53029.951    -0.334
   3   2p3/2  3/2  -2   3     -35.58819005        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338472       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991029        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581667        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464035        -1260.244    -0.283
   3   3p1/2 -1/2   1   5      -2.07501425        -6260.849     0.282
   3   3p3/2  1/2  -2   4      -2.01350828         1148.102     0.381
   3   3p1/2  1/2   1   4      -2.07614968         6373.511    -0.381
   3   3p3/2  3/2  -2   3      -2.01241583         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358231     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355646      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046757      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757682       209116.959     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477537       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401743       -11764.220    -0.329
   4   2p1/2 -1/2   1   5     -40.73686475       -61848.986     0.328
   4   2p3/2  1/2  -2   3     -40.10326126        11693.804     0.336
   4   2p1/2  1/2   1   3     -40.73760429        61916.654    -0.335
   4   2p3/2  3/2  -2   3     -40.10250685        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206450       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526617        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500382        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266935        -1545.356    -0.253
   4   3p1/2 -1/2   1   5      -2.45742600        -7444.006     0.253
   4   3p3/2  1/2  -2   4      -2.38047285         1336.915     0.407
   4   3p1/2  1/2   1   4      -2.45963242         7653.995    -0.406
   4   3p3/2  3/2  -2   3      -2.37839245         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299732      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139147      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135211       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400832       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399619        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697281       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398406         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698483        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397193        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226118       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184187      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587941       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600216       -10086.008    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612497        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629288        53007.470    -0.331
   7   2p3/2  3/2  -2   3     -35.61624783        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400600       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522022        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511426        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550275        -1183.098    -0.350
   7   3p1/2 -1/2   1   5      -2.09747462        -6352.594     0.350
   7   3p3/2  1/2  -2   3      -2.03589619         1221.970     0.316
   7   3p1/2  1/2   1   3      -2.09707975         6313.495    -0.316
   7   3p3/2  3/2  -2   3      -2.03629477         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.743
                                      (S)            -1.752
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023322     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026849      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096776      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824058       209090.149     0.998
                                                    -40.490     0.000

   8   2p3/2 -3/2  -2   9     -40.11645367       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834156       -11641.703    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.447     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.539     0.325
   8   2p1/2  1/2   1   3     -40.75198434        61797.553    -0.324
   8   2p3/2  3/2  -2   3     -40.12215060        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412372       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117395        29962.158     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665523        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144065        -1244.526    -0.503
   8   3p1/2 -1/2   1   5      -2.47523917        -7755.294     0.503
   8   3p3/2  1/2  -2   4      -2.39685143         1774.469     0.123
   8   3p1/2  1/2   1   4      -2.46980298         7221.364    -0.123
   8   3p3/2  3/2  -2   3      -2.40322385         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.936
                                      (S)           -24.041
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466408
                  INT       -0.0330466408     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048932
                  INT       -0.0002048932     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055489
                  INT        0.0000055489     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949262
                  INT       -0.0190949262     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352110
                  INT       -0.0010352110     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099802
                  INT       -0.0001099802     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377869
                  INT        0.0056377869     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041168587
                  INT       -0.0041168587     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737302
                  INT        0.0000737302     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814205
                  INT        0.0164814205     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040151204
                  INT       -0.0040151204     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156974
                  INT       -0.0000156974     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700832
                  INT       -0.0332700832     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736804
                  INT       -0.0002736804     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005146
                  INT        0.0000005146     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796420
                  INT       -0.0523796420     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564784
                  INT       -0.0010564784     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156300
                  INT        0.0000156300     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078079
                  INT       -0.0486078079     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718671
                  INT       -0.0001718671     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880927
                  INT       -0.0000880927     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002144
                  INT       -0.0345002144     RAT   1.0000000000
 IT   8  spin     DNS        0.0061093363
                  INT        0.0061093363     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749990
                  INT       -0.0004749990     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997996
 <SCF>:     TOTDOSEF    28.9754045515  TOTDOSEFX   28.9754045515

 <CHRDNS>:  TOTNOS       8.9999997996  DQ          -0.0000002004
 <CHRDNS>:  TOTDOS      28.9754045515  TOTDOSX     28.9754045515


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142618 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320527839481     
 <SCF>:   QEL    21.895128513532370     
 <SCF>:   QEL    22.987733211095762     
 <SCF>:   QEL    24.065612990526301     
 <SCF>:   QEL    13.014624225087010     
 <SCF>:   QEL    21.939063783058469     
 <SCF>:   QEL    23.029491202679978     
 <SCF>:   QEL    24.109484423017328     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.0986D-07     B =  1.4177D-07
     rms-error for type  2:  V =  9.9625D-08     B =  7.7738D-07
     rms-error for type  3:  V =  7.6067D-08     B =  1.5566D-06
     rms-error for type  4:  V =  2.6709D-07     B =  2.2670D-06
     rms-error for type  5:  V =  5.8836D-08     B =  5.0307D-07
     rms-error for type  6:  V =  1.2861D-07     B =  4.7949D-07
     rms-error for type  7:  V =  1.6086D-07     B =  4.6498D-07
     rms-error for type  8:  V =  2.9548D-07     B =  4.4036D-06
     iter. 176     average:  V =  2.9548D-07     B =  4.4036D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 176 ERR 0.295E-06 0.440E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722320      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720142       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099646       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973706     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972908      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038060      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010920       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321297       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314052        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829151       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750227        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639118        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396621        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586943          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561274         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932365     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931165      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531677      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398079       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924371       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889202       -10109.215    -0.331
   3   2p1/2 -1/2   1   5     -36.10883786       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854080        10074.961     0.334
   3   2p1/2  1/2   1   3     -36.10918182        53029.951    -0.334
   3   2p3/2  3/2  -2   3     -35.58819004        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338474       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991026        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581670        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464035        -1260.245    -0.283
   3   3p1/2 -1/2   1   5      -2.07501424        -6260.848     0.282
   3   3p3/2  1/2  -2   4      -2.01350827         1148.102     0.381
   3   3p1/2  1/2   1   4      -2.07614969         6373.512    -0.381
   3   3p3/2  3/2  -2   3      -2.01241580         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358230     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355645      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046759      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757678       209116.959     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477538       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401743       -11764.221    -0.329
   4   2p1/2 -1/2   1   5     -40.73686473       -61848.986     0.328
   4   2p3/2  1/2  -2   3     -40.10326124        11693.803     0.336
   4   2p1/2  1/2   1   3     -40.73760429        61916.655    -0.335
   4   2p3/2  3/2  -2   3     -40.10250681        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206457       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526610        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500389        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266937        -1545.359    -0.253
   4   3p1/2 -1/2   1   5      -2.45742598        -7444.003     0.253
   4   3p3/2  1/2  -2   4      -2.38047282         1336.914     0.407
   4   3p1/2  1/2   1   4      -2.45963244         7653.997    -0.406
   4   3p3/2  3/2  -2   3      -2.37839238         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299732      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855434      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139147      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400832       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399619        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697281       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398406         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698482        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226118       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213329        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610401     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609603      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184185      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587940       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600215       -10086.008    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629287        53007.470    -0.331
   7   2p3/2  3/2  -2   3     -35.61624783        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400598       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522024        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511424        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550274        -1183.098    -0.350
   7   3p1/2 -1/2   1   5      -2.09747462        -6352.595     0.350
   7   3p3/2  1/2  -2   3      -2.03589619         1221.970     0.316
   7   3p1/2  1/2   1   3      -2.09707974         6313.494    -0.316
   7   3p3/2  3/2  -2   3      -2.03629479         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.743
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023321     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026848      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096770      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824062       209090.149     0.998
                                                    -40.491     0.000

   8   2p3/2 -3/2  -2   9     -40.11645361       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834154       -11641.702    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.448     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.540     0.325
   8   2p1/2  1/2   1   3     -40.75198432        61797.551    -0.324
   8   2p3/2  3/2  -2   3     -40.12215062        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412359       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117406        29962.158     1.000
                                                     17.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665511        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144058        -1244.524    -0.503
   8   3p1/2 -1/2   1   5      -2.47523922        -7755.296     0.503
   8   3p3/2  1/2  -2   4      -2.39685144         1774.475     0.123
   8   3p1/2  1/2   1   4      -2.46980296         7221.358    -0.123
   8   3p3/2  3/2  -2   3      -2.40322395         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.937
                                      (S)           -24.041
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466415
                  INT       -0.0330466415     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048959
                  INT       -0.0002048959     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055490
                  INT        0.0000055490     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949254
                  INT       -0.0190949254     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352255
                  INT       -0.0010352255     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099817
                  INT       -0.0001099817     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377869
                  INT        0.0056377869     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041169209
                  INT       -0.0041169209     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737315
                  INT        0.0000737315     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814128
                  INT        0.0164814128     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040151809
                  INT       -0.0040151809     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156979
                  INT       -0.0000156979     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700840
                  INT       -0.0332700840     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736843
                  INT       -0.0002736843     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005146
                  INT        0.0000005146     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796441
                  INT       -0.0523796441     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564921
                  INT       -0.0010564921     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156303
                  INT        0.0000156303     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078091
                  INT       -0.0486078091     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718616
                  INT       -0.0001718616     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880944
                  INT       -0.0000880944     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002040
                  INT       -0.0345002040     RAT   1.0000000000
 IT   8  spin     DNS        0.0061094287
                  INT        0.0061094287     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750056
                  INT       -0.0004750056     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999622
 <SCF>:     TOTDOSEF    28.9754030078  TOTDOSEFX   28.9754030078

 <CHRDNS>:  TOTNOS       8.9999999622  DQ          -0.0000000378
 <CHRDNS>:  TOTDOS      28.9754030078  TOTDOSX     28.9754030078


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142616 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320529606587     
 <SCF>:   QEL    21.895128515346652     
 <SCF>:   QEL    22.987733215298423     
 <SCF>:   QEL    24.065612992449765     
 <SCF>:   QEL    13.014624223626399     
 <SCF>:   QEL    21.939063781326873     
 <SCF>:   QEL    23.029491204329506     
 <SCF>:   QEL    24.109484414342791     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.8361D-07     B =  1.4150D-07
     rms-error for type  2:  V =  1.0830D-07     B =  7.8509D-07
     rms-error for type  3:  V =  6.6600D-08     B =  1.5603D-06
     rms-error for type  4:  V =  2.4079D-07     B =  2.2493D-06
     rms-error for type  5:  V =  5.9185D-08     B =  5.0298D-07
     rms-error for type  6:  V =  1.1155D-07     B =  4.8222D-07
     rms-error for type  7:  V =  1.9282D-07     B =  4.5210D-07
     rms-error for type  8:  V =  3.1965D-07     B =  4.4110D-06
     iter. 177     average:  V =  3.1965D-07     B =  4.4110D-06

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 177 ERR 0.320E-06 0.441E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722320      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720142       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099646       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097243        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173975        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973708     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972910      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038061      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321298       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829153       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750225        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639120        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396621        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561272         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932366     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931166      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531679      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398077       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924372       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889202       -10109.215    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.961     0.334
   3   2p1/2  1/2   1   3     -36.10918182        53029.951    -0.334
   3   2p3/2  3/2  -2   3     -35.58819002        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338480       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991019        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581675        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464037        -1260.247    -0.283
   3   3p1/2 -1/2   1   5      -2.07501422        -6260.846     0.282
   3   3p3/2  1/2  -2   4      -2.01350824         1148.100     0.381
   3   3p1/2  1/2   1   4      -2.07614971         6373.514    -0.381
   3   3p3/2  3/2  -2   3      -2.01241574         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358231     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355646      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046764      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757672       209116.959     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477542       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401744       -11764.222    -0.329
   4   2p1/2 -1/2   1   5     -40.73686471       -61848.984     0.328
   4   2p3/2  1/2  -2   3     -40.10326123        11693.802     0.336
   4   2p1/2  1/2   1   3     -40.73760430        61916.656    -0.335
   4   2p3/2  3/2  -2   3     -40.10250677        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206469       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526596        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500401        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266939        -1545.364    -0.253
   4   3p1/2 -1/2   1   5      -2.45742594        -7443.998     0.253
   4   3p3/2  1/2  -2   4      -2.38047277         1336.911     0.407
   4   3p1/2  1/2   1   4      -2.45963249         7654.000    -0.406
   4   3p3/2  3/2  -2   3      -2.37839225         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299731      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300399       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855434      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698482        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213329        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610401     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609603      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184183      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587938       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.008    -0.333
   7   2p1/2 -1/2   1   5     -36.13641301       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629286        53007.470    -0.331
   7   2p3/2  3/2  -2   3     -35.61624783        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400594       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522026        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511420        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550273        -1183.097    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.596     0.350
   7   3p3/2  1/2  -2   3      -2.03589620         1221.971     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.493    -0.316
   7   3p3/2  3/2  -2   3      -2.03629481         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023317     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026844      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096754      -209130.640    -0.998
   8   2s1/2  1/2  -1   3     -48.06824070       209090.148     0.998
                                                    -40.492     0.000

   8   2p3/2 -3/2  -2   9     -40.11645348       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834147       -11641.699    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.450     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.543     0.325
   8   2p1/2  1/2   1   3     -40.75198425        61797.548    -0.324
   8   2p3/2  3/2  -2   3     -40.12215069        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412329       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117432        29962.158     1.000
                                                     17.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665481        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144042        -1244.520    -0.503
   8   3p1/2 -1/2   1   5      -2.47523934        -7755.300     0.503
   8   3p3/2  1/2  -2   4      -2.39685145         1774.489     0.123
   8   3p1/2  1/2   1   4      -2.46980291         7221.343    -0.123
   8   3p3/2  3/2  -2   3      -2.40322421         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.937
                                      (S)           -24.042
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466387
                  INT       -0.0330466387     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049026
                  INT       -0.0002049026     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055491
                  INT        0.0000055491     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949461
                  INT       -0.0190949461     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352626
                  INT       -0.0010352626     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099851
                  INT       -0.0001099851     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377829
                  INT        0.0056377829     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041170636
                  INT       -0.0041170636     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737342
                  INT        0.0000737342     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814093
                  INT        0.0164814093     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040153201
                  INT       -0.0040153201     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156986
                  INT       -0.0000156986     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700835
                  INT       -0.0332700835     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736934
                  INT       -0.0002736934     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005146
                  INT        0.0000005146     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796412
                  INT       -0.0523796412     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565273
                  INT       -0.0010565273     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156309
                  INT        0.0000156309     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077985
                  INT       -0.0486077985     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718609
                  INT       -0.0001718609     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880976
                  INT       -0.0000880976     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001623
                  INT       -0.0345001623     RAT   1.0000000000
 IT   8  spin     DNS        0.0061096397
                  INT        0.0061096397     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750211
                  INT       -0.0004750211     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999998944
 <SCF>:     TOTDOSEF    28.9754050064  TOTDOSEFX   28.9754050064

 <CHRDNS>:  TOTNOS       8.9999998944  DQ          -0.0000001056
 <CHRDNS>:  TOTDOS      28.9754050064  TOTDOSX     28.9754050064


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142614 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188479 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320537354785     
 <SCF>:   QEL    21.895128495977279     
 <SCF>:   QEL    22.987733209154534     
 <SCF>:   QEL    24.065612997325626     
 <SCF>:   QEL    13.014624220821165     
 <SCF>:   QEL    21.939063776603373     
 <SCF>:   QEL    23.029491210012822     
 <SCF>:   QEL    24.109484407138510     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.9638D-07     B =  1.3804D-07
     rms-error for type  2:  V =  3.2419D-07     B =  7.5044D-07
     rms-error for type  3:  V =  9.5217D-08     B =  1.5602D-06
     rms-error for type  4:  V =  1.5196D-07     B =  2.1974D-06
     rms-error for type  5:  V =  1.1114D-07     B =  4.7790D-07
     rms-error for type  6:  V =  2.9905D-08     B =  4.8167D-07
     rms-error for type  7:  V =  2.4432D-07     B =  4.3957D-07
     rms-error for type  8:  V =  2.5949D-07     B =  4.4513D-06
     iter. 178     average:  V =  3.2419D-07     B =  4.4513D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 178 ERR 0.324E-06 0.445E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012079     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722320      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720142       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099646       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097243        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173975        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973708     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972910      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038061      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321298       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829153       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750224        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639120        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396621        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561272         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932367     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931167      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531680      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398077       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924373       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889203       -10109.215    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.961     0.334
   3   2p1/2  1/2   1   3     -36.10918183        53029.951    -0.334
   3   2p3/2  3/2  -2   3     -35.58819002        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338481       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991018        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581676        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464037        -1260.248    -0.283
   3   3p1/2 -1/2   1   5      -2.07501421        -6260.845     0.282
   3   3p3/2  1/2  -2   4      -2.01350824         1148.100     0.381
   3   3p1/2  1/2   1   4      -2.07614971         6373.514    -0.381
   3   3p3/2  3/2  -2   3      -2.01241572         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358232     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355647      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046765      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757672       209116.959     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477544       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401745       -11764.223    -0.329
   4   2p1/2 -1/2   1   5     -40.73686472       -61848.984     0.328
   4   2p3/2  1/2  -2   3     -40.10326123        11693.802     0.336
   4   2p1/2  1/2   1   3     -40.73760431        61916.656    -0.335
   4   2p3/2  3/2  -2   3     -40.10250677        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206471       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526594        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500403        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266940        -1545.365    -0.253
   4   3p1/2 -1/2   1   5      -2.45742594        -7443.997     0.253
   4   3p3/2  1/2  -2   4      -2.38047276         1336.910     0.407
   4   3p1/2  1/2   1   4      -2.45963250         7654.000    -0.406
   4   3p3/2  3/2  -2   3      -2.37839223         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299731      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300399       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698482        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213329        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610401     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609603      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184183      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587938       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.008    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629286        53007.470    -0.331
   7   2p3/2  3/2  -2   3     -35.61624783        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400593       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522027        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511420        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.097    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.596     0.350
   7   3p3/2  1/2  -2   3      -2.03589620         1221.971     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.493    -0.316
   7   3p3/2  3/2  -2   3      -2.03629482         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023316     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026843      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096751      -209130.640    -0.998
   8   2s1/2  1/2  -1   3     -48.06824072       209090.148     0.998
                                                    -40.493     0.000

   8   2p3/2 -3/2  -2   9     -40.11645346       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834145       -11641.698    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.451     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.544     0.325
   8   2p1/2  1/2   1   3     -40.75198424        61797.548    -0.324
   8   2p3/2  3/2  -2   3     -40.12215070        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412323       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117438        29962.158     1.000
                                                     17.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665475        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144039        -1244.519    -0.503
   8   3p1/2 -1/2   1   5      -2.47523936        -7755.301     0.503
   8   3p3/2  1/2  -2   4      -2.39685146         1774.492     0.123
   8   3p1/2  1/2   1   4      -2.46980290         7221.340    -0.123
   8   3p3/2  3/2  -2   3      -2.40322427         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.938
                                      (S)           -24.042
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466393
                  INT       -0.0330466393     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049039
                  INT       -0.0002049039     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055492
                  INT        0.0000055492     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949442
                  INT       -0.0190949442     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352715
                  INT       -0.0010352715     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099856
                  INT       -0.0001099856     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377828
                  INT        0.0056377828     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041170907
                  INT       -0.0041170907     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737347
                  INT        0.0000737347     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814054
                  INT        0.0164814054     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040153459
                  INT       -0.0040153459     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156987
                  INT       -0.0000156987     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700840
                  INT       -0.0332700840     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736953
                  INT       -0.0002736953     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005146
                  INT        0.0000005146     RAT   1.0000000002
 IT   6  charge   DNS       -0.0523796425
                  INT       -0.0523796425     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565344
                  INT       -0.0010565344     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156310
                  INT        0.0000156310     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077999
                  INT       -0.0486077999     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718622
                  INT       -0.0001718622     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880982
                  INT       -0.0000880982     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001586
                  INT       -0.0345001586     RAT   1.0000000000
 IT   8  spin     DNS        0.0061096794
                  INT        0.0061096794     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750241
                  INT       -0.0004750241     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999955
 <SCF>:     TOTDOSEF    28.9754040390  TOTDOSEFX   28.9754040390

 <CHRDNS>:  TOTNOS       8.9999999955  DQ          -0.0000000045
 <CHRDNS>:  TOTDOS      28.9754040390  TOTDOSX     28.9754040390


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142613 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188479 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320536243060     
 <SCF>:   QEL    21.895128499883139     
 <SCF>:   QEL    22.987733209701062     
 <SCF>:   QEL    24.065612995794254     
 <SCF>:   QEL    13.014624223801318     
 <SCF>:   QEL    21.939063779039621     
 <SCF>:   QEL    23.029491210238906     
 <SCF>:   QEL    24.109484403922792     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.7976D-07     B =  1.3775D-07
     rms-error for type  2:  V =  2.5529D-07     B =  7.3718D-07
     rms-error for type  3:  V =  8.3766D-08     B =  1.5589D-06
     rms-error for type  4:  V =  1.5699D-07     B =  2.1870D-06
     rms-error for type  5:  V =  8.2821D-08     B =  4.7018D-07
     rms-error for type  6:  V =  4.7419D-08     B =  4.8060D-07
     rms-error for type  7:  V =  2.2982D-07     B =  4.3981D-07
     rms-error for type  8:  V =  2.7465D-07     B =  4.4615D-06
     iter. 179     average:  V =  2.7465D-07     B =  4.4615D-06

     execution time for last iteration        13.383 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 179 ERR 0.275E-06 0.446E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038063      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932368     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931168      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854078        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338491       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991007        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.252    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241562         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757662       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206493       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526571        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500424        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.374    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.988     0.253
   4   3p3/2  1/2  -2   4      -2.38047266         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963258         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839201         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096727      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824087       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645325       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834135       -11641.693    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.456     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.549     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215080        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412273       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117481        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665428        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144014        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523957        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685149         1774.515     0.123
   8   3p1/2  1/2   1   4      -2.46980281         7221.317    -0.123
   8   3p3/2  3/2  -2   3      -2.40322469         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466349
                  INT       -0.0330466349     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049146
                  INT       -0.0002049146     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055495
                  INT        0.0000055495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949754
                  INT       -0.0190949754     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353291
                  INT       -0.0010353291     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099912
                  INT       -0.0001099912     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377772
                  INT        0.0056377772     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173239
                  INT       -0.0041173239     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737392
                  INT        0.0000737392     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813985
                  INT        0.0164813985     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155738
                  INT       -0.0040155738     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700833
                  INT       -0.0332700833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737101
                  INT       -0.0002737101     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796383
                  INT       -0.0523796383     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565906
                  INT       -0.0010565906     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077836
                  INT       -0.0486077836     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718566
                  INT       -0.0001718566     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881037
                  INT       -0.0000881037     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000920
                  INT       -0.0345000920     RAT   1.0000000000
 IT   8  spin     DNS        0.0061100248
                  INT        0.0061100248     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750492
                  INT       -0.0004750492     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999224
 <SCF>:     TOTDOSEF    28.9754070718  TOTDOSEFX   28.9754070718

 <CHRDNS>:  TOTNOS       8.9999999224  DQ          -0.0000000776
 <CHRDNS>:  TOTDOS      28.9754070718  TOTDOSX     28.9754070718


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320537631167     
 <SCF>:   QEL    21.895128484058162     
 <SCF>:   QEL    22.987733206340490     
 <SCF>:   QEL    24.065612996706442     
 <SCF>:   QEL    13.014624228716119     
 <SCF>:   QEL    21.939063785173644     
 <SCF>:   QEL    23.029491220068103     
 <SCF>:   QEL    24.109484382970269     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.2467D-07     B =  1.3747D-07
     rms-error for type  2:  V =  3.5508D-07     B =  7.0487D-07
     rms-error for type  3:  V =  8.9056D-08     B =  1.5620D-06
     rms-error for type  4:  V =  6.2306D-08     B =  2.1115D-06
     rms-error for type  5:  V =  9.1038D-08     B =  4.4200D-07
     rms-error for type  6:  V =  5.4341D-08     B =  4.8282D-07
     rms-error for type  7:  V =  2.6895D-07     B =  4.1288D-07
     rms-error for type  8:  V =  3.2408D-07     B =  4.5142D-06
     iter. 180     average:  V =  3.5508D-07     B =  4.5142D-06

     execution time for last iteration        13.392 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 180 ERR 0.355E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038063      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932368     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931168      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854078        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338491       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991007        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.252    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241562         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757662       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206493       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526571        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500424        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.374    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.988     0.253
   4   3p3/2  1/2  -2   4      -2.38047266         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963258         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839201         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096727      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824087       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645325       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834135       -11641.693    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.456     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.549     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215080        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412273       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117481        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665428        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144014        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523957        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685149         1774.515     0.123
   8   3p1/2  1/2   1   4      -2.46980281         7221.317    -0.123
   8   3p3/2  3/2  -2   3      -2.40322469         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466357
                  INT       -0.0330466357     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049146
                  INT       -0.0002049146     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055495
                  INT        0.0000055495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949716
                  INT       -0.0190949716     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353298
                  INT       -0.0010353298     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099912
                  INT       -0.0001099912     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377777
                  INT        0.0056377777     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173242
                  INT       -0.0041173242     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737392
                  INT        0.0000737392     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813961
                  INT        0.0164813961     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155738
                  INT       -0.0040155738     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737101
                  INT       -0.0002737101     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796396
                  INT       -0.0523796396     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565906
                  INT       -0.0010565906     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077859
                  INT       -0.0486077859     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718565
                  INT       -0.0001718565     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881038
                  INT       -0.0000881038     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000949
                  INT       -0.0345000949     RAT   1.0000000000
 IT   8  spin     DNS        0.0061100252
                  INT        0.0061100252     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750493
                  INT       -0.0004750493     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999990
 <SCF>:     TOTDOSEF    28.9754061256  TOTDOSEFX   28.9754061256

 <CHRDNS>:  TOTNOS       8.9999999990  DQ          -0.0000000010
 <CHRDNS>:  TOTDOS      28.9754061256  TOTDOSX     28.9754061256


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320537454212     
 <SCF>:   QEL    21.895128486353556     
 <SCF>:   QEL    22.987733207204620     
 <SCF>:   QEL    24.065612996329069     
 <SCF>:   QEL    13.014624228744255     
 <SCF>:   QEL    21.939063785184459     
 <SCF>:   QEL    23.029491219806168     
 <SCF>:   QEL    24.109484382574635     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.2120D-07     B =  1.3750D-07
     rms-error for type  2:  V =  3.3085D-07     B =  7.0492D-07
     rms-error for type  3:  V =  8.1163D-08     B =  1.5620D-06
     rms-error for type  4:  V =  6.7211D-08     B =  2.1115D-06
     rms-error for type  5:  V =  8.9205D-08     B =  4.4200D-07
     rms-error for type  6:  V =  5.6068D-08     B =  4.8282D-07
     rms-error for type  7:  V =  2.6744D-07     B =  4.1287D-07
     rms-error for type  8:  V =  3.2663D-07     B =  4.5143D-06
     iter. 181     average:  V =  3.3085D-07     B =  4.5143D-06

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 181 ERR 0.331E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038063      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750221        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932368     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931168      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.217    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854078        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338491       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991007        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581686        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.252    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.841     0.282
   3   3p3/2  1/2  -2   4      -2.01350819         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241562         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757662       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206493       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526571        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500424        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.374    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.988     0.253
   4   3p3/2  1/2  -2   4      -2.38047266         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963258         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839201         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096726      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824088       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645325       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834135       -11641.693    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.456     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.549     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215081        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412272       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117482        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665426        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144013        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523957        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685149         1774.516     0.123
   8   3p1/2  1/2   1   4      -2.46980281         7221.316    -0.123
   8   3p3/2  3/2  -2   3      -2.40322470         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466356
                  INT       -0.0330466356     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049149
                  INT       -0.0002049149     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055495
                  INT        0.0000055495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949726
                  INT       -0.0190949726     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353317
                  INT       -0.0010353317     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099913
                  INT       -0.0001099913     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377774
                  INT        0.0056377774     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173291
                  INT       -0.0041173291     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737393
                  INT        0.0000737393     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813960
                  INT        0.0164813960     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155784
                  INT       -0.0040155784     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737105
                  INT       -0.0002737105     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796396
                  INT       -0.0523796396     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565922
                  INT       -0.0010565922     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077856
                  INT       -0.0486077856     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718581
                  INT       -0.0001718581     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881038
                  INT       -0.0000881038     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000934
                  INT       -0.0345000934     RAT   1.0000000000
 IT   8  spin     DNS        0.0061100323
                  INT        0.0061100323     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750499
                  INT       -0.0004750499     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999989
 <SCF>:     TOTDOSEF    28.9754061999  TOTDOSEFX   28.9754061999

 <CHRDNS>:  TOTNOS       8.9999999989  DQ          -0.0000000011
 <CHRDNS>:  TOTDOS      28.9754061999  TOTDOSX     28.9754061999


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320538425746     
 <SCF>:   QEL    21.895128476844928     
 <SCF>:   QEL    22.987733203640779     
 <SCF>:   QEL    24.065612997632190     
 <SCF>:   QEL    13.014624228273515     
 <SCF>:   QEL    21.939063785408042     
 <SCF>:   QEL    23.029491220894531     
 <SCF>:   QEL    24.109484383608955     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.3964D-07     B =  1.3789D-07
     rms-error for type  2:  V =  4.3766D-07     B =  6.9915D-07
     rms-error for type  3:  V =  1.1562D-07     B =  1.5604D-06
     rms-error for type  4:  V =  5.0903D-08     B =  2.1131D-06
     rms-error for type  5:  V =  1.0318D-07     B =  4.4045D-07
     rms-error for type  6:  V =  5.0433D-08     B =  4.8180D-07
     rms-error for type  7:  V =  2.7240D-07     B =  4.1502D-07
     rms-error for type  8:  V =  3.1654D-07     B =  4.5143D-06
     iter. 182     average:  V =  4.3766D-07     B =  4.5143D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 182 ERR 0.438E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991009        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581684        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.516    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046774      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757664       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477550       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401747       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250671        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206490       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526574        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500421        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266944        -1545.372    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.990     0.253
   4   3p3/2  1/2  -2   4      -2.38047268         1336.906     0.407
   4   3p1/2  1/2   1   4      -2.45963257         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839203         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587937       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400588       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522031        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629486         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026839      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096730      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824085       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645328       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198415        61797.544    -0.324
   8   2p3/2  3/2  -2   3     -40.12215079        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412279       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117476        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665434        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144017        -1244.514    -0.503
   8   3p1/2 -1/2   1   5      -2.47523954        -7755.306     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.512     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.320    -0.123
   8   3p3/2  3/2  -2   3      -2.40322464         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466362
                  INT       -0.0330466362     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049132
                  INT       -0.0002049132     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949673
                  INT       -0.0190949673     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353230
                  INT       -0.0010353230     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099905
                  INT       -0.0001099905     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377785
                  INT        0.0056377785     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041172948
                  INT       -0.0041172948     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737387
                  INT        0.0000737387     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813972
                  INT        0.0164813972     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155449
                  INT       -0.0040155449     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156998
                  INT       -0.0000156998     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737083
                  INT       -0.0002737083     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796400
                  INT       -0.0523796400     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565835
                  INT       -0.0010565835     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156320
                  INT        0.0000156320     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077878
                  INT       -0.0486077878     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718573
                  INT       -0.0001718573     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881031
                  INT       -0.0000881031     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001033
                  INT       -0.0345001033     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099814
                  INT        0.0061099814     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750461
                  INT       -0.0004750461     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000080
 <SCF>:     TOTDOSEF    28.9754057171  TOTDOSEFX   28.9754057171

 <CHRDNS>:  TOTNOS       9.0000000080  DQ           0.0000000080
 <CHRDNS>:  TOTDOS      28.9754057171  TOTDOSX     28.9754057171


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142609 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320535693377     
 <SCF>:   QEL    21.895128500507802     
 <SCF>:   QEL    22.987733212090266     
 <SCF>:   QEL    24.065612994763335     
 <SCF>:   QEL    13.014624228621873     
 <SCF>:   QEL    21.939063785089079     
 <SCF>:   QEL    23.029491217131273     
 <SCF>:   QEL    24.109484382673607     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.8084D-08     B =  1.3769D-07
     rms-error for type  2:  V =  1.7602D-07     B =  7.0550D-07
     rms-error for type  3:  V =  3.9058D-08     B =  1.5619D-06
     rms-error for type  4:  V =  9.7729D-08     B =  2.1160D-06
     rms-error for type  5:  V =  7.6903D-08     B =  4.4252D-07
     rms-error for type  6:  V =  7.0757D-08     B =  4.8249D-07
     rms-error for type  7:  V =  2.5146D-07     B =  4.1621D-07
     rms-error for type  8:  V =  3.4141D-07     B =  4.5126D-06
     iter. 183     average:  V =  3.4141D-07     B =  4.5126D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 183 ERR 0.341E-06 0.451E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991009        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581684        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046774      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757663       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401747       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250671        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206490       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526574        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500422        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266944        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047268         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963257         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839203         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587937       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400588       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522031        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629486         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026839      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096729      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824085       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645327       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198415        61797.544    -0.324
   8   2p3/2  3/2  -2   3     -40.12215079        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412279       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117476        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665433        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144017        -1244.514    -0.503
   8   3p1/2 -1/2   1   5      -2.47523954        -7755.306     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.513     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.319    -0.123
   8   3p3/2  3/2  -2   3      -2.40322464         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466360
                  INT       -0.0330466360     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049134
                  INT       -0.0002049134     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949682
                  INT       -0.0190949682     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353239
                  INT       -0.0010353239     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099906
                  INT       -0.0001099906     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377784
                  INT        0.0056377784     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041172983
                  INT       -0.0041172983     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737387
                  INT        0.0000737387     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813973
                  INT        0.0164813973     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155484
                  INT       -0.0040155484     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156998
                  INT       -0.0000156998     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737085
                  INT       -0.0002737085     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796398
                  INT       -0.0523796398     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565845
                  INT       -0.0010565845     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156320
                  INT        0.0000156320     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077873
                  INT       -0.0486077873     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718574
                  INT       -0.0001718574     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881031
                  INT       -0.0000881031     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001019
                  INT       -0.0345001019     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099866
                  INT        0.0061099866     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750465
                  INT       -0.0004750465     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999979
 <SCF>:     TOTDOSEF    28.9754058747  TOTDOSEFX   28.9754058747

 <CHRDNS>:  TOTNOS       8.9999999979  DQ          -0.0000000021
 <CHRDNS>:  TOTDOS      28.9754058747  TOTDOSX     28.9754058747


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320536026957     
 <SCF>:   QEL    21.895128499229926     
 <SCF>:   QEL    22.987733211663077     
 <SCF>:   QEL    24.065612994716538     
 <SCF>:   QEL    13.014624228148900     
 <SCF>:   QEL    21.939063784927505     
 <SCF>:   QEL    23.029491217631225     
 <SCF>:   QEL    24.109484382625901     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0119D-07     B =  1.3784D-07
     rms-error for type  2:  V =  1.9013D-07     B =  7.0398D-07
     rms-error for type  3:  V =  4.1879D-08     B =  1.5617D-06
     rms-error for type  4:  V =  9.6738D-08     B =  2.1147D-06
     rms-error for type  5:  V =  8.5387D-08     B =  4.4173D-07
     rms-error for type  6:  V =  6.7250D-08     B =  4.8239D-07
     rms-error for type  7:  V =  2.5633D-07     B =  4.1607D-07
     rms-error for type  8:  V =  3.3942D-07     B =  4.5137D-06
     iter. 184     average:  V =  3.3942D-07     B =  4.5137D-06

     execution time for last iteration        13.367 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 184 ERR 0.339E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991008        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757663       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206492       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526572        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500423        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047267         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963258         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839201         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096728      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824086       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645326       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215080        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412276       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117479        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665430        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144015        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523955        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.514     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.318    -0.123
   8   3p3/2  3/2  -2   3      -2.40322467         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466358
                  INT       -0.0330466358     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049140
                  INT       -0.0002049140     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055495
                  INT        0.0000055495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949700
                  INT       -0.0190949700     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353264
                  INT       -0.0010353264     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099909
                  INT       -0.0001099909     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377781
                  INT        0.0056377781     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173125
                  INT       -0.0041173125     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737390
                  INT        0.0000737390     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813967
                  INT        0.0164813967     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155624
                  INT       -0.0040155624     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737094
                  INT       -0.0002737094     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796397
                  INT       -0.0523796397     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565875
                  INT       -0.0010565875     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077865
                  INT       -0.0486077865     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718559
                  INT       -0.0001718559     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881035
                  INT       -0.0000881035     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000981
                  INT       -0.0345000981     RAT   1.0000000000
 IT   8  spin     DNS        0.0061100079
                  INT        0.0061100079     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750480
                  INT       -0.0004750480     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999968
 <SCF>:     TOTDOSEF    28.9754060213  TOTDOSEFX   28.9754060213

 <CHRDNS>:  TOTNOS       8.9999999968  DQ          -0.0000000032
 <CHRDNS>:  TOTDOS      28.9754060213  TOTDOSX     28.9754060213


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320536533782     
 <SCF>:   QEL    21.895128495608219     
 <SCF>:   QEL    22.987733209902238     
 <SCF>:   QEL    24.065612995114527     
 <SCF>:   QEL    13.014624229385340     
 <SCF>:   QEL    21.939063785523995     
 <SCF>:   QEL    23.029491217810705     
 <SCF>:   QEL    24.109484382266643     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0700D-07     B =  1.3713D-07
     rms-error for type  2:  V =  2.2405D-07     B =  7.1022D-07
     rms-error for type  3:  V =  5.9337D-08     B =  1.5632D-06
     rms-error for type  4:  V =  8.5759D-08     B =  2.1132D-06
     rms-error for type  5:  V =  7.3686D-08     B =  4.4389D-07
     rms-error for type  6:  V =  6.8871D-08     B =  4.8347D-07
     rms-error for type  7:  V =  2.4995D-07     B =  4.1290D-07
     rms-error for type  8:  V =  3.3351D-07     B =  4.5125D-06
     iter. 185     average:  V =  3.3351D-07     B =  4.5125D-06

     execution time for last iteration        13.388 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 185 ERR 0.334E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991008        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757663       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206492       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526572        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500423        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047267         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963258         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839202         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096728      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824086       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645326       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215080        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412276       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117479        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665430        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144015        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523955        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.514     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.318    -0.123
   8   3p3/2  3/2  -2   3      -2.40322467         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466359
                  INT       -0.0330466359     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049140
                  INT       -0.0002049140     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055495
                  INT        0.0000055495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949699
                  INT       -0.0190949699     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353264
                  INT       -0.0010353264     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099909
                  INT       -0.0001099909     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377781
                  INT        0.0056377781     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173124
                  INT       -0.0041173124     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737390
                  INT        0.0000737390     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813966
                  INT        0.0164813966     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155623
                  INT       -0.0040155623     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737094
                  INT       -0.0002737094     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796397
                  INT       -0.0523796397     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565875
                  INT       -0.0010565875     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077866
                  INT       -0.0486077866     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718559
                  INT       -0.0001718559     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881035
                  INT       -0.0000881035     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000982
                  INT       -0.0345000982     RAT   1.0000000000
 IT   8  spin     DNS        0.0061100077
                  INT        0.0061100077     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750480
                  INT       -0.0004750480     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000000
 <SCF>:     TOTDOSEF    28.9754059808  TOTDOSEFX   28.9754059808

 <CHRDNS>:  TOTNOS       9.0000000000  DQ           0.0000000000
 <CHRDNS>:  TOTDOS      28.9754059808  TOTDOSX     28.9754059808


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320536541313     
 <SCF>:   QEL    21.895128495717525     
 <SCF>:   QEL    22.987733209948587     
 <SCF>:   QEL    24.065612995093236     
 <SCF>:   QEL    13.014624229378102     
 <SCF>:   QEL    21.939063785516115     
 <SCF>:   QEL    23.029491217793062     
 <SCF>:   QEL    24.109484382239838     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0697D-07     B =  1.3711D-07
     rms-error for type  2:  V =  2.2303D-07     B =  7.1020D-07
     rms-error for type  3:  V =  5.8980D-08     B =  1.5632D-06
     rms-error for type  4:  V =  8.6174D-08     B =  2.1133D-06
     rms-error for type  5:  V =  7.3603D-08     B =  4.4387D-07
     rms-error for type  6:  V =  6.8961D-08     B =  4.8346D-07
     rms-error for type  7:  V =  2.4994D-07     B =  4.1292D-07
     rms-error for type  8:  V =  3.3374D-07     B =  4.5126D-06
     iter. 186     average:  V =  3.3374D-07     B =  4.5126D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 186 ERR 0.334E-06 0.451E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338491       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991008        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.252    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241562         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757662       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206493       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526571        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500424        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047267         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963258         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839201         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511413        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023310     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096727      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824087       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645325       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834135       -11641.693    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.549     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215080        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412274       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117480        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665428        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144014        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523956        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.515     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.317    -0.123
   8   3p3/2  3/2  -2   3      -2.40322468         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466357
                  INT       -0.0330466357     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049144
                  INT       -0.0002049144     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055495
                  INT        0.0000055495     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949710
                  INT       -0.0190949710     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353282
                  INT       -0.0010353282     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099911
                  INT       -0.0001099911     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377779
                  INT        0.0056377779     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173202
                  INT       -0.0041173202     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737392
                  INT        0.0000737392     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813963
                  INT        0.0164813963     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155700
                  INT       -0.0040155700     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737099
                  INT       -0.0002737099     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796396
                  INT       -0.0523796396     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565894
                  INT       -0.0010565894     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077861
                  INT       -0.0486077861     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718557
                  INT       -0.0001718557     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881037
                  INT       -0.0000881037     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000960
                  INT       -0.0345000960     RAT   1.0000000000
 IT   8  spin     DNS        0.0061100194
                  INT        0.0061100194     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750488
                  INT       -0.0004750488     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999981
 <SCF>:     TOTDOSEF    28.9754060811  TOTDOSEFX   28.9754060811

 <CHRDNS>:  TOTNOS       8.9999999981  DQ          -0.0000000019
 <CHRDNS>:  TOTDOS      28.9754060811  TOTDOSX     28.9754060811


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320536668037     
 <SCF>:   QEL    21.895128492912036     
 <SCF>:   QEL    22.987733208943578     
 <SCF>:   QEL    24.065612995536043     
 <SCF>:   QEL    13.014624229321029     
 <SCF>:   QEL    21.939063785602094     
 <SCF>:   QEL    23.029491218345566     
 <SCF>:   QEL    24.109484382397198     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0874D-07     B =  1.3706D-07
     rms-error for type  2:  V =  2.5154D-07     B =  7.1028D-07
     rms-error for type  3:  V =  6.7430D-08     B =  1.5633D-06
     rms-error for type  4:  V =  7.7021D-08     B =  2.1119D-06
     rms-error for type  5:  V =  7.8423D-08     B =  4.4374D-07
     rms-error for type  6:  V =  6.5720D-08     B =  4.8360D-07
     rms-error for type  7:  V =  2.5178D-07     B =  4.1203D-07
     rms-error for type  8:  V =  3.2762D-07     B =  4.5131D-06
     iter. 187     average:  V =  3.2762D-07     B =  4.5131D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 187 ERR 0.328E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991008        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355649      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757663       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206492       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526572        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500423        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266945        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047267         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963257         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839202         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624785        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096728      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824086       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645327       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198415        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215079        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412277       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117478        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665431        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144016        -1244.514    -0.503
   8   3p1/2 -1/2   1   5      -2.47523955        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.513     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.319    -0.123
   8   3p3/2  3/2  -2   3      -2.40322465         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466360
                  INT       -0.0330466360     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049137
                  INT       -0.0002049137     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949690
                  INT       -0.0190949690     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353244
                  INT       -0.0010353244     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099908
                  INT       -0.0001099908     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377783
                  INT        0.0056377783     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173065
                  INT       -0.0041173065     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737389
                  INT        0.0000737389     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813967
                  INT        0.0164813967     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155567
                  INT       -0.0040155567     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737090
                  INT       -0.0002737090     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796398
                  INT       -0.0523796398     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565858
                  INT       -0.0010565858     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077869
                  INT       -0.0486077869     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718552
                  INT       -0.0001718552     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881034
                  INT       -0.0000881034     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000999
                  INT       -0.0345000999     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099992
                  INT        0.0061099992     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750473
                  INT       -0.0004750473     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000003
 <SCF>:     TOTDOSEF    28.9754059009  TOTDOSEFX   28.9754059009

 <CHRDNS>:  TOTNOS       9.0000000003  DQ           0.0000000003
 <CHRDNS>:  TOTDOS      28.9754059009  TOTDOSX     28.9754059009


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320536386692     
 <SCF>:   QEL    21.895128500970880     
 <SCF>:   QEL    22.987733211507582     
 <SCF>:   QEL    24.065612994426900     
 <SCF>:   QEL    13.014624229553126     
 <SCF>:   QEL    21.939063785272296     
 <SCF>:   QEL    23.029491216767489     
 <SCF>:   QEL    24.109484382011328     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0092D-07     B =  1.3657D-07
     rms-error for type  2:  V =  1.6620D-07     B =  7.1560D-07
     rms-error for type  3:  V =  4.8915D-08     B =  1.5644D-06
     rms-error for type  4:  V =  9.7883D-08     B =  2.1148D-06
     rms-error for type  5:  V =  6.6825D-08     B =  4.4584D-07
     rms-error for type  6:  V =  7.2269D-08     B =  4.8408D-07
     rms-error for type  7:  V =  2.4367D-07     B =  4.1232D-07
     rms-error for type  8:  V =  3.3610D-07     B =  4.5107D-06
     iter. 188     average:  V =  3.3610D-07     B =  4.5107D-06

     execution time for last iteration        13.369 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 188 ERR 0.336E-06 0.451E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321300       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606978       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306811         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614085        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829156       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639123        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932369     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931169      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398073       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924376       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889204       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854079        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918184        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58819000        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991008        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581685        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358235     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355650      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046775      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757663       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206491       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526572        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500423        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266944        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047267         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963257         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839202         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856699     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231519       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589621         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629486         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023310     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096728      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824086       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645326       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384122       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024047        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215079        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412277       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117478        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665431        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144016        -1244.513    -0.503
   8   3p1/2 -1/2   1   5      -2.47523955        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.514     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.319    -0.123
   8   3p3/2  3/2  -2   3      -2.40322466         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466359
                  INT       -0.0330466359     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049137
                  INT       -0.0002049137     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949693
                  INT       -0.0190949693     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353242
                  INT       -0.0010353242     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099908
                  INT       -0.0001099908     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377782
                  INT        0.0056377782     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173065
                  INT       -0.0041173065     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737389
                  INT        0.0000737389     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813969
                  INT        0.0164813969     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155567
                  INT       -0.0040155567     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700837
                  INT       -0.0332700837     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737090
                  INT       -0.0002737090     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000002
 IT   6  charge   DNS       -0.0523796397
                  INT       -0.0523796397     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565860
                  INT       -0.0010565860     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156321
                  INT        0.0000156321     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077868
                  INT       -0.0486077868     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718560
                  INT       -0.0001718560     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881034
                  INT       -0.0000881034     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000997
                  INT       -0.0345000997     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099992
                  INT        0.0061099992     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750473
                  INT       -0.0004750473     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999948
 <SCF>:     TOTDOSEF    28.9754059559  TOTDOSEFX   28.9754059559

 <CHRDNS>:  TOTNOS       8.9999999948  DQ          -0.0000000052
 <CHRDNS>:  TOTDOS      28.9754059559  TOTDOSX     28.9754059559


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142608 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188480 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320535964301     
 <SCF>:   QEL    21.895128500578750     
 <SCF>:   QEL    22.987733210765306     
 <SCF>:   QEL    24.065612995523892     
 <SCF>:   QEL    13.014624229773395     
 <SCF>:   QEL    21.939063785197494     
 <SCF>:   QEL    23.029491216527472     
 <SCF>:   QEL    24.109484382736341     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.3991D-08     B =  1.3588D-07
     rms-error for type  2:  V =  1.6877D-07     B =  7.1869D-07
     rms-error for type  3:  V =  5.7436D-08     B =  1.5650D-06
     rms-error for type  4:  V =  8.2094D-08     B =  2.1192D-06
     rms-error for type  5:  V =  6.6980D-08     B =  4.4741D-07
     rms-error for type  6:  V =  7.0075D-08     B =  4.8406D-07
     rms-error for type  7:  V =  2.3932D-07     B =  4.1370D-07
     rms-error for type  8:  V =  3.2629D-07     B =  4.5075D-06
     iter. 189     average:  V =  3.2629D-07     B =  4.5075D-06

     execution time for last iteration        13.383 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 189 ERR 0.326E-06 0.451E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099644       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174919        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405214        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173029         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406159         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321299       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299569        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829155       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639122        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932371     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931171      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398074       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924377       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889205       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883786       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854080        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918185        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58819000        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338490       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991008        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581684        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.517    -0.381
   3   3p3/2  3/2  -2   3      -2.01241563         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358236     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355651      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046774      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757664       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686470       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326121        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250671        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206489       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526574        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500421        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266944        -1545.372    -0.253
   4   3p1/2 -1/2   1   5      -2.45742588        -7443.990     0.253
   4   3p3/2  1/2  -2   4      -2.38047267         1336.906     0.407
   4   3p1/2  1/2   1   4      -2.45963256         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839203         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855434      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135208       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655750        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828553          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641301       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400588       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522030        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511415        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589620         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629485         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023309     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026836      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096727      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824084       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645325       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834134       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384121       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024045        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198413        61797.543    -0.324
   8   2p3/2  3/2  -2   3     -40.12215078        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412277       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117477        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665431        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144016        -1244.514    -0.503
   8   3p1/2 -1/2   1   5      -2.47523955        -7755.307     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.514     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.319    -0.123
   8   3p3/2  3/2  -2   3      -2.40322465         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466356
                  INT       -0.0330466356     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049139
                  INT       -0.0002049139     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949714
                  INT       -0.0190949714     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353205
                  INT       -0.0010353205     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099910
                  INT       -0.0001099910     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377776
                  INT        0.0056377776     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041173009
                  INT       -0.0041173009     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737387
                  INT        0.0000737387     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813984
                  INT        0.0164813984     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155516
                  INT       -0.0040155516     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156996
                  INT       -0.0000156996     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700836
                  INT       -0.0332700836     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737088
                  INT       -0.0002737088     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796389
                  INT       -0.0523796389     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565859
                  INT       -0.0010565859     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156320
                  INT        0.0000156320     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077860
                  INT       -0.0486077860     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718621
                  INT       -0.0001718621     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881030
                  INT       -0.0000881030     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000993
                  INT       -0.0345000993     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099923
                  INT        0.0061099923     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750470
                  INT       -0.0004750470     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999579
 <SCF>:     TOTDOSEF    28.9754062527  TOTDOSEFX   28.9754062527

 <CHRDNS>:  TOTNOS       8.9999999579  DQ          -0.0000000421
 <CHRDNS>:  TOTDOS      28.9754062527  TOTDOSX     28.9754062527


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.69989033


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142609 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320532137846     
 <SCF>:   QEL    21.895128497813101     
 <SCF>:   QEL    22.987733205510384     
 <SCF>:   QEL    24.065613005283016     
 <SCF>:   QEL    13.014624231294444     
 <SCF>:   QEL    21.939063784015712     
 <SCF>:   QEL    23.029491215464738     
 <SCF>:   QEL    24.109484387565644     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.7731D-08     B =  1.3323D-07
     rms-error for type  2:  V =  1.9349D-07     B =  7.5309D-07
     rms-error for type  3:  V =  1.2856D-07     B =  1.5707D-06
     rms-error for type  4:  V =  6.8204D-08     B =  2.1618D-06
     rms-error for type  5:  V =  6.8571D-08     B =  4.6439D-07
     rms-error for type  6:  V =  5.1347D-08     B =  4.8459D-07
     rms-error for type  7:  V =  2.2245D-07     B =  4.2555D-07
     rms-error for type  8:  V =  2.6197D-07     B =  4.4756D-06
     iter. 190     average:  V =  2.6197D-07     B =  4.4756D-06

     execution time for last iteration        13.372 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 190 ERR 0.262E-06 0.448E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099644       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174919        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405214        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173029         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406159         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973710     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972912      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321299       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829155       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639122        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932372     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931172      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531684      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924377       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889205       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883786       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854080        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918185        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58819001        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338489       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991009        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581684        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.516    -0.381
   3   3p3/2  3/2  -2   3      -2.01241564         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358237     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355651      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046774      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757664       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477550       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.224    -0.329
   4   2p1/2 -1/2   1   5     -40.73686471       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326122        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250672        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206488       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526575        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500420        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266943        -1545.372    -0.253
   4   3p1/2 -1/2   1   5      -2.45742589        -7443.990     0.253
   4   3p3/2  1/2  -2   4      -2.38047268         1336.906     0.407
   4   3p1/2  1/2   1   4      -2.45963256         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839205         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135208       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655750        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828553          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587937       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400588       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522030        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511415        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589620         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629485         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023309     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026836      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096728      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824084       209090.147     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645326       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834135       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384121       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024045        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198414        61797.544    -0.324
   8   2p3/2  3/2  -2   3     -40.12215077        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412279       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117475        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665433        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144017        -1244.514    -0.503
   8   3p1/2 -1/2   1   5      -2.47523954        -7755.306     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.512     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.320    -0.123
   8   3p3/2  3/2  -2   3      -2.40322463         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466363
                  INT       -0.0330466363     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049133
                  INT       -0.0002049133     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949677
                  INT       -0.0190949677     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353174
                  INT       -0.0010353174     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099908
                  INT       -0.0001099908     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377781
                  INT        0.0056377781     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041172887
                  INT       -0.0041172887     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737385
                  INT        0.0000737385     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813975
                  INT        0.0164813975     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155395
                  INT       -0.0040155395     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156996
                  INT       -0.0000156996     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700838
                  INT       -0.0332700838     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737081
                  INT       -0.0002737081     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796398
                  INT       -0.0523796398     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565829
                  INT       -0.0010565829     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156319
                  INT        0.0000156319     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077881
                  INT       -0.0486077881     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718626
                  INT       -0.0001718626     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881027
                  INT       -0.0000881027     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001043
                  INT       -0.0345001043     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099744
                  INT        0.0061099744     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750457
                  INT       -0.0004750457     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000032
 <SCF>:     TOTDOSEF    28.9754055806  TOTDOSEFX   28.9754055806

 <CHRDNS>:  TOTNOS       9.0000000032  DQ           0.0000000032
 <CHRDNS>:  TOTDOS      28.9754055806  TOTDOSX     28.9754055806


 *******************************************************************************

 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    0.69989033


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142610 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320530976646     
 <SCF>:   QEL    21.895128500309756     
 <SCF>:   QEL    22.987733205964275     
 <SCF>:   QEL    24.065613005372509     
 <SCF>:   QEL    13.014624231337184     
 <SCF>:   QEL    21.939063784183620     
 <SCF>:   QEL    23.029491215040895     
 <SCF>:   QEL    24.109484388770866     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.8681D-08     B =  1.3352D-07
     rms-error for type  2:  V =  1.6355D-07     B =  7.6040D-07
     rms-error for type  3:  V =  1.2306D-07     B =  1.5722D-06
     rms-error for type  4:  V =  6.8893D-08     B =  2.1688D-06
     rms-error for type  5:  V =  6.7248D-08     B =  4.6747D-07
     rms-error for type  6:  V =  5.4496D-08     B =  4.8492D-07
     rms-error for type  7:  V =  2.1852D-07     B =  4.2771D-07
     rms-error for type  8:  V =  2.6056D-07     B =  4.4707D-06
     iter. 191     average:  V =  2.6056D-07     B =  4.4707D-06

     execution time for last iteration        13.381 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 191 ERR 0.261E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099644       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097241        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174919        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173973        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405214        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173029         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406159         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973711     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972913      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038061      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010919       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321299       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314054        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614084        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299570        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829154       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639121        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932372     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931172      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531685      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924378       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889206       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883787       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854080        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918186        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58819001        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338489       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991009        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581684        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464039        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501419        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.097     0.381
   3   3p1/2  1/2   1   4      -2.07614974         6373.516    -0.381
   3   3p3/2  3/2  -2   3      -2.01241564         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358238     -2312159.036    -0.990
   4   1s1/2  1/2  -1   2    -430.20355652      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046774      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757665       209116.960     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477551       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401748       -11764.224    -0.329
   4   2p1/2 -1/2   1   5     -40.73686471       -61848.983     0.328
   4   2p3/2  1/2  -2   3     -40.10326122        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760434        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250672        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206488       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526576        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500419        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266943        -1545.372    -0.253
   4   3p1/2 -1/2   1   5      -2.45742589        -7443.990     0.253
   4   3p3/2  1/2  -2   4      -2.38047268         1336.906     0.407
   4   3p1/2  1/2   1   4      -2.45963256         7654.005    -0.406
   4   3p3/2  3/2  -2   3      -2.37839205         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856698     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855435      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135208       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655750        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828553          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610402     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609604      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587937       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600214       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641302       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612496        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629285        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400589       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522029        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511416        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589620         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629484         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023308     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026836      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096728      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824083       209090.147     0.998
                                                    -40.494     0.000

   8   2p3/2 -3/2  -2   9     -40.11645326       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834135       -11641.694    -0.340
   8   2p1/2 -1/2   1   5     -40.75384120       -61967.455     0.339
   8   2p3/2  1/2  -2   3     -40.12024045        11818.548     0.325
   8   2p1/2  1/2   1   3     -40.75198413        61797.544    -0.324
   8   2p3/2  3/2  -2   3     -40.12215077        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412280       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117475        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665434        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144017        -1244.514    -0.503
   8   3p1/2 -1/2   1   5      -2.47523953        -7755.306     0.503
   8   3p3/2  1/2  -2   4      -2.39685148         1774.512     0.123
   8   3p1/2  1/2   1   4      -2.46980282         7221.320    -0.123
   8   3p3/2  3/2  -2   3      -2.40322463         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466362
                  INT       -0.0330466362     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049133
                  INT       -0.0002049133     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949678
                  INT       -0.0190949678     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353163
                  INT       -0.0010353163     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099908
                  INT       -0.0001099908     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377780
                  INT        0.0056377780     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041172850
                  INT       -0.0041172850     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737384
                  INT        0.0000737384     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813979
                  INT        0.0164813979     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155359
                  INT       -0.0040155359     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156995
                  INT       -0.0000156995     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700838
                  INT       -0.0332700838     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737079
                  INT       -0.0002737079     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523796396
                  INT       -0.0523796396     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565825
                  INT       -0.0010565825     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156318
                  INT        0.0000156318     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077881
                  INT       -0.0486077881     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718648
                  INT       -0.0001718648     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881025
                  INT       -0.0000881025     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001049
                  INT       -0.0345001049     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099692
                  INT        0.0061099692     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750454
                  INT       -0.0004750454     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999979
 <SCF>:     TOTDOSEF    28.9754056302  TOTDOSEFX   28.9754056302

 <CHRDNS>:  TOTNOS       8.9999999979  DQ          -0.0000000021
 <CHRDNS>:  TOTDOS      28.9754056302  TOTDOSX     28.9754056302


 *******************************************************************************

 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    0.69989033


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031691 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142610 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320530145606     
 <SCF>:   QEL    21.895128497477966     
 <SCF>:   QEL    22.987733203777147     
 <SCF>:   QEL    24.065613006145217     
 <SCF>:   QEL    13.014624232192418     
 <SCF>:   QEL    21.939063785215630     
 <SCF>:   QEL    23.029491215427420     
 <SCF>:   QEL    24.109484389741645     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4942D-08     B =  1.3370D-07
     rms-error for type  2:  V =  1.8437D-07     B =  7.6736D-07
     rms-error for type  3:  V =  1.4345D-07     B =  1.5743D-06
     rms-error for type  4:  V =  8.4497D-08     B =  2.1769D-06
     rms-error for type  5:  V =  6.4518D-08     B =  4.6931D-07
     rms-error for type  6:  V =  5.9926D-08     B =  4.8501D-07
     rms-error for type  7:  V =  2.1459D-07     B =  4.3197D-07
     rms-error for type  8:  V =  2.5902D-07     B =  4.4663D-06
     iter. 192     average:  V =  2.5902D-07     B =  4.4663D-06

     execution time for last iteration        13.386 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 192 ERR 0.259E-06 0.447E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174919        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173029         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406159         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973708     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972910      1761355.572     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038061      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010918       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321298       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314053        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614083        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299569        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829155       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639121        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932367     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931167      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531682      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398074       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924375       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889203       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883785       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58854078        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918183        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338488       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991010        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581682        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464038        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501419        -6260.843     0.282
   3   3p3/2  1/2  -2   4      -2.01350821         1148.098     0.381
   3   3p1/2  1/2   1   4      -2.07614973         6373.516    -0.381
   3   3p3/2  3/2  -2   3      -2.01241565         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358231     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355646      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046770      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757663       209116.959     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477547       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401745       -11764.224    -0.329
   4   2p1/2 -1/2   1   5     -40.73686468       -61848.983     0.328
   4   2p3/2  1/2  -2   3     -40.10326119        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760431        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206485       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526578        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500417        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266943        -1545.371    -0.253
   4   3p1/2 -1/2   1   5      -2.45742589        -7443.991     0.253
   4   3p3/2  1/2  -2   4      -2.38047269         1336.907     0.407
   4   3p1/2  1/2   1   4      -2.45963255         7654.004    -0.406
   4   3p3/2  3/2  -2   3      -2.37839207         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299730      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300398       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856697     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855433      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135208       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397190        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828553          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824037         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610400     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609602      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184180      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.752     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600213       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641301       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612495        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629284        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624783        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400589       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522030        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511415        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747463        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589620         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629484         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023311     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026838      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096733      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824081       209090.147     0.998
                                                    -40.494     0.000

   8   2p3/2 -3/2  -2   9     -40.11645330       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834137       -11641.695    -0.340
   8   2p1/2 -1/2   1   5     -40.75384121       -61967.454     0.339
   8   2p3/2  1/2  -2   3     -40.12024046        11818.547     0.325
   8   2p1/2  1/2   1   3     -40.75198416        61797.544    -0.324
   8   2p3/2  3/2  -2   3     -40.12215076        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412288       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117467        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665442        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144021        -1244.515    -0.503
   8   3p1/2 -1/2   1   5      -2.47523950        -7755.305     0.503
   8   3p3/2  1/2  -2   4      -2.39685147         1774.508     0.123
   8   3p1/2  1/2   1   4      -2.46980284         7221.324    -0.123
   8   3p3/2  3/2  -2   3      -2.40322456         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466370
                  INT       -0.0330466370     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049115
                  INT       -0.0002049115     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949623
                  INT       -0.0190949623     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353101
                  INT       -0.0010353101     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099897
                  INT       -0.0001099897     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377794
                  INT        0.0056377794     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041172527
                  INT       -0.0041172527     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737378
                  INT        0.0000737378     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813985
                  INT        0.0164813985     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155040
                  INT       -0.0040155040     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156994
                  INT       -0.0000156994     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700839
                  INT       -0.0332700839     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737057
                  INT       -0.0002737057     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796406
                  INT       -0.0523796406     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565737
                  INT       -0.0010565737     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156318
                  INT        0.0000156318     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077907
                  INT       -0.0486077907     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718600
                  INT       -0.0001718600     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881020
                  INT       -0.0000881020     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001151
                  INT       -0.0345001151     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099192
                  INT        0.0061099192     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750416
                  INT       -0.0004750416     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000146
 <SCF>:     TOTDOSEF    28.9754050167  TOTDOSEFX   28.9754050167

 <CHRDNS>:  TOTNOS       9.0000000146  DQ           0.0000000146
 <CHRDNS>:  TOTDOS      28.9754050167  TOTDOSX     28.9754050167


 *******************************************************************************

 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    0.69989033


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521598 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031690 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142610 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320531507779     
 <SCF>:   QEL    21.895128503442539     
 <SCF>:   QEL    22.987733208735737     
 <SCF>:   QEL    24.065613012406846     
 <SCF>:   QEL    13.014624230040218     
 <SCF>:   QEL    21.939063779050652     
 <SCF>:   QEL    23.029491209446924     
 <SCF>:   QEL    24.109484392949113     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.3919D-08     B =  1.3678D-07
     rms-error for type  2:  V =  1.8993D-07     B =  7.3037D-07
     rms-error for type  3:  V =  1.2258D-07     B =  1.5558D-06
     rms-error for type  4:  V =  1.2765D-07     B =  2.1769D-06
     rms-error for type  5:  V =  5.3223D-08     B =  4.7164D-07
     rms-error for type  6:  V =  3.0369D-08     B =  4.8055D-07
     rms-error for type  7:  V =  1.9210D-07     B =  4.2437D-07
     rms-error for type  8:  V =  2.0814D-07     B =  4.4594D-06
     iter. 193     average:  V =  2.0814D-07     B =  4.4594D-06

     execution time for last iteration        13.394 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 193 ERR 0.208E-06 0.446E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099646       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173975        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973692     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972894      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038058      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321294       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314048        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606972       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306805         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614079        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299564        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829157       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639124        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932341     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931141      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531671      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398064       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924362       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883772       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58854066        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818988        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338484       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991013        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581679        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464037        -1260.249    -0.283
   3   3p1/2 -1/2   1   5      -2.07501420        -6260.844     0.282
   3   3p3/2  1/2  -2   4      -2.01350822         1148.099     0.381
   3   3p1/2  1/2   1   4      -2.07614972         6373.515    -0.381
   3   3p3/2  3/2  -2   3      -2.01241568         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358196     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355611      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046756      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757650       209116.959     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477530       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401728       -11764.224    -0.329
   4   2p1/2 -1/2   1   5     -40.73686452       -61848.983     0.328
   4   2p3/2  1/2  -2   3     -40.10326103        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760414        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250654        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206484       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526579        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500415        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266942        -1545.370    -0.253
   4   3p1/2 -1/2   1   5      -2.45742589        -7443.992     0.253
   4   3p3/2  1/2  -2   4      -2.38047270         1336.907     0.407
   4   3p1/2  1/2   1   4      -2.45963254         7654.004    -0.406
   4   3p3/2  3/2  -2   3      -2.37839209         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299732      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856691     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398403         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397190        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609590      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184176      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587931       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641297       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629280        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400585       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522035        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511412        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550269        -1183.094    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.598     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.974     0.316
   7   3p1/2  1/2   1   3      -2.09707969         6313.490    -0.316
   7   3p3/2  3/2  -2   3      -2.03629489         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023324     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026852      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096750      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824077       209090.148     0.998
                                                    -40.493     0.000

   8   2p3/2 -3/2  -2   9     -40.11645346       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834147       -11641.697    -0.340
   8   2p1/2 -1/2   1   5     -40.75384125       -61967.452     0.339
   8   2p3/2  1/2  -2   3     -40.12024050        11818.544     0.325
   8   2p1/2  1/2   1   3     -40.75198426        61797.547    -0.324
   8   2p3/2  3/2  -2   3     -40.12215074        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412315       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117444        29962.158     1.000
                                                     17.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665468        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144035        -1244.518    -0.503
   8   3p1/2 -1/2   1   5      -2.47523939        -7755.302     0.503
   8   3p3/2  1/2  -2   4      -2.39685146         1774.495     0.123
   8   3p1/2  1/2   1   4      -2.46980288         7221.337    -0.123
   8   3p3/2  3/2  -2   3      -2.40322433         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.938
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466398
                  INT       -0.0330466398     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049051
                  INT       -0.0002049051     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055493
                  INT        0.0000055493     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949409
                  INT       -0.0190949409     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352998
                  INT       -0.0010352998     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099854
                  INT       -0.0001099854     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377859
                  INT        0.0056377859     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041171616
                  INT       -0.0041171616     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737367
                  INT        0.0000737367     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813968
                  INT        0.0164813968     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040154128
                  INT       -0.0040154128     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700844
                  INT       -0.0332700844     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736986
                  INT       -0.0002736986     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796455
                  INT       -0.0523796455     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565447
                  INT       -0.0010565447     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156319
                  INT        0.0000156319     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078006
                  INT       -0.0486078006     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718246
                  INT       -0.0001718246     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881014
                  INT       -0.0000881014     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001492
                  INT       -0.0345001492     RAT   1.0000000000
 IT   8  spin     DNS        0.0061097714
                  INT        0.0061097714     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750295
                  INT       -0.0004750295     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001357
 <SCF>:     TOTDOSEF    28.9754023634  TOTDOSEFX   28.9754023634

 <CHRDNS>:  TOTNOS       9.0000001357  DQ           0.0000001357
 <CHRDNS>:  TOTDOS      28.9754023634  TOTDOSX     28.9754023634


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000014 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142612 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320539617225     
 <SCF>:   QEL    21.895128502974167     
 <SCF>:   QEL    22.987733225063867     
 <SCF>:   QEL    24.065613038844500     
 <SCF>:   QEL    13.014624221186139     
 <SCF>:   QEL    21.939063756130327     
 <SCF>:   QEL    23.029491185308014     
 <SCF>:   QEL    24.109484406731468     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  7.2620D-08     B =  2.2401D-07
     rms-error for type  2:  V =  5.1188D-07     B =  4.8731D-07
     rms-error for type  3:  V =  1.2061D-07     B =  1.4498D-06
     rms-error for type  4:  V =  3.4274D-07     B =  2.1099D-06
     rms-error for type  5:  V =  1.6411D-07     B =  4.5947D-07
     rms-error for type  6:  V =  1.2255D-07     B =  4.5567D-07
     rms-error for type  7:  V =  7.2312D-08     B =  3.6075D-07
     rms-error for type  8:  V =  1.5692D-07     B =  4.4700D-06
     iter. 194     average:  V =  5.1188D-07     B =  4.4700D-06

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 194 ERR 0.512E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973690     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972892      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321293       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314047        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606971       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306804         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614078        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829157       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750221        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639124        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932338     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931138      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531669      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398064       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924360       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889190       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883772       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58854066        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918169        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818988        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338483       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991015        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581678        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464037        -1260.249    -0.283
   3   3p1/2 -1/2   1   5      -2.07501420        -6260.844     0.282
   3   3p3/2  1/2  -2   4      -2.01350823         1148.099     0.381
   3   3p1/2  1/2   1   4      -2.07614971         6373.515    -0.381
   3   3p3/2  3/2  -2   3      -2.01241570         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358193     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355607      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046753      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757650       209116.959     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477528       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401727       -11764.224    -0.329
   4   2p1/2 -1/2   1   5     -40.73686451       -61848.983     0.328
   4   2p3/2  1/2  -2   3     -40.10326102        11693.801     0.336
   4   2p1/2  1/2   1   3     -40.73760412        61916.657    -0.335
   4   2p3/2  3/2  -2   3     -40.10250654        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206481       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526582        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500413        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266942        -1545.369    -0.253
   4   3p1/2 -1/2   1   5      -2.45742590        -7443.993     0.253
   4   3p3/2  1/2  -2   4      -2.38047271         1336.908     0.407
   4   3p1/2  1/2   1   4      -2.45963253         7654.003    -0.406
   4   3p3/2  3/2  -2   3      -2.37839212         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855426      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610387     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609589      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184176      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587931       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641297       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629280        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400585       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522035        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511412        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.094    -0.350
   7   3p1/2 -1/2   1   5      -2.09747466        -6352.598     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.974     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.490    -0.316
   7   3p3/2  3/2  -2   3      -2.03629490         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023326     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026854      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096756      -209130.640    -0.998
   8   2s1/2  1/2  -1   3     -48.06824074       209090.148     0.998
                                                    -40.492     0.000

   8   2p3/2 -3/2  -2   9     -40.11645351       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834150       -11641.698    -0.340
   8   2p1/2 -1/2   1   5     -40.75384126       -61967.451     0.339
   8   2p3/2  1/2  -2   3     -40.12024050        11818.543     0.325
   8   2p1/2  1/2   1   3     -40.75198428        61797.548    -0.324
   8   2p3/2  3/2  -2   3     -40.12215073        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412326       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117435        29962.158     1.000
                                                     17.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665478        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144041        -1244.520    -0.503
   8   3p1/2 -1/2   1   5      -2.47523935        -7755.300     0.503
   8   3p3/2  1/2  -2   4      -2.39685145         1774.491     0.123
   8   3p1/2  1/2   1   4      -2.46980290         7221.342    -0.123
   8   3p3/2  3/2  -2   3      -2.40322424         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.938
                                      (S)           -24.042
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466396
                  INT       -0.0330466396     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049028
                  INT       -0.0002049028     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055492
                  INT        0.0000055492     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949397
                  INT       -0.0190949397     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352918
                  INT       -0.0010352918     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099840
                  INT       -0.0001099840     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377868
                  INT        0.0056377868     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041171191
                  INT       -0.0041171191     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737360
                  INT        0.0000737360     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814011
                  INT        0.0164814011     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040153710
                  INT       -0.0040153710     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156998
                  INT       -0.0000156998     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700840
                  INT       -0.0332700840     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736957
                  INT       -0.0002736957     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796448
                  INT       -0.0523796448     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565337
                  INT       -0.0010565337     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156319
                  INT        0.0000156319     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078005
                  INT       -0.0486078005     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718198
                  INT       -0.0001718198     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881007
                  INT       -0.0000881007     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001580
                  INT       -0.0345001580     RAT   1.0000000000
 IT   8  spin     DNS        0.0061097057
                  INT        0.0061097057     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750245
                  INT       -0.0004750245     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000437
 <SCF>:     TOTDOSEF    28.9754031279  TOTDOSEFX   28.9754031279

 <CHRDNS>:  TOTNOS       9.0000000437  DQ           0.0000000437
 <CHRDNS>:  TOTDOS      28.9754031279  TOTDOSX     28.9754031279


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142612 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320538890783     
 <SCF>:   QEL    21.895128494553646     
 <SCF>:   QEL    22.987733221717153     
 <SCF>:   QEL    24.065613041768902     
 <SCF>:   QEL    13.014624221057744     
 <SCF>:   QEL    21.939063756504197     
 <SCF>:   QEL    23.029491182111133     
 <SCF>:   QEL    24.109484413766516     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.4553D-08     B =  2.4704D-07
     rms-error for type  2:  V =  6.0919D-07     B =  4.4068D-07
     rms-error for type  3:  V =  1.4438D-07     B =  1.4315D-06
     rms-error for type  4:  V =  3.7736D-07     B =  2.0977D-06
     rms-error for type  5:  V =  1.8176D-07     B =  4.5318D-07
     rms-error for type  6:  V =  1.1325D-07     B =  4.5002D-07
     rms-error for type  7:  V =  3.2059D-08     B =  3.5277D-07
     rms-error for type  8:  V =  1.9164D-07     B =  4.4770D-06
     iter. 195     average:  V =  6.0919D-07     B =  4.4770D-06

     execution time for last iteration        13.355 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 195 ERR 0.609E-06 0.448E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973691     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972893      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038058      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321294       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314048        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606971       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306804         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614078        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829157       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750221        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639124        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612890        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422612         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561269         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932340     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931140      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531671      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398064       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924362       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883772       -52996.952     0.330
   3   2p3/2  1/2  -2   3     -35.58854066        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818988        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338484       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991013        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581680        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464037        -1260.249    -0.283
   3   3p1/2 -1/2   1   5      -2.07501420        -6260.844     0.282
   3   3p3/2  1/2  -2   4      -2.01350822         1148.099     0.381
   3   3p1/2  1/2   1   4      -2.07614972         6373.515    -0.381
   3   3p3/2  3/2  -2   3      -2.01241568         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358195     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355610      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046755      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757649       209116.959     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477530       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401728       -11764.224    -0.329
   4   2p1/2 -1/2   1   5     -40.73686451       -61848.983     0.328
   4   2p3/2  1/2  -2   3     -40.10326103        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760414        61916.657    -0.335
   4   2p3/2  3/2  -2   3     -40.10250653        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206484       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526579        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500415        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266942        -1545.370    -0.253
   4   3p1/2 -1/2   1   5      -2.45742590        -7443.992     0.253
   4   3p3/2  1/2  -2   4      -2.38047270         1336.907     0.407
   4   3p1/2  1/2   1   4      -2.45963254         7654.004    -0.406
   4   3p3/2  3/2  -2   3      -2.37839209         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856691     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609589      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184176      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587931       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629280        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400585       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522035        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511412        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550269        -1183.094    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.598     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.974     0.316
   7   3p1/2  1/2   1   3      -2.09707970         6313.490    -0.316
   7   3p3/2  3/2  -2   3      -2.03629489         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023325     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026852      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096750      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824077       209090.148     0.998
                                                    -40.493     0.000

   8   2p3/2 -3/2  -2   9     -40.11645346       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834147       -11641.697    -0.340
   8   2p1/2 -1/2   1   5     -40.75384126       -61967.452     0.339
   8   2p3/2  1/2  -2   3     -40.12024050        11818.545     0.325
   8   2p1/2  1/2   1   3     -40.75198426        61797.547    -0.324
   8   2p3/2  3/2  -2   3     -40.12215075        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412314       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117444        29962.158     1.000
                                                     17.635    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665467        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144035        -1244.518    -0.503
   8   3p1/2 -1/2   1   5      -2.47523940        -7755.302     0.503
   8   3p3/2  1/2  -2   4      -2.39685146         1774.496     0.123
   8   3p1/2  1/2   1   4      -2.46980288         7221.336    -0.123
   8   3p3/2  3/2  -2   3      -2.40322433         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.938
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466382
                  INT       -0.0330466382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049054
                  INT       -0.0002049054     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055493
                  INT        0.0000055493     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949494
                  INT       -0.0190949494     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353006
                  INT       -0.0010353006     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099855
                  INT       -0.0001099855     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377847
                  INT        0.0056377847     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041171648
                  INT       -0.0041171648     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737368
                  INT        0.0000737368     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814016
                  INT        0.0164814016     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040154162
                  INT       -0.0040154162     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156999
                  INT       -0.0000156999     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700836
                  INT       -0.0332700836     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736989
                  INT       -0.0002736989     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796429
                  INT       -0.0523796429     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565461
                  INT       -0.0010565461     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156320
                  INT        0.0000156320     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077957
                  INT       -0.0486077957     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718259
                  INT       -0.0001718259     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881014
                  INT       -0.0000881014     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001422
                  INT       -0.0345001422     RAT   1.0000000000
 IT   8  spin     DNS        0.0061097759
                  INT        0.0061097759     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750298
                  INT       -0.0004750298     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999774
 <SCF>:     TOTDOSEF    28.9754044313  TOTDOSEFX   28.9754044313

 <CHRDNS>:  TOTNOS       8.9999999774  DQ          -0.0000000226
 <CHRDNS>:  TOTDOS      28.9754044313  TOTDOSX     28.9754044313


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638613 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142611 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320539843792     
 <SCF>:   QEL    21.895128489646435     
 <SCF>:   QEL    22.987733219643456     
 <SCF>:   QEL    24.065613041168088     
 <SCF>:   QEL    13.014624222040961     
 <SCF>:   QEL    21.939063757571226     
 <SCF>:   QEL    23.029491184936489     
 <SCF>:   QEL    24.109484410190856     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.1334D-08     B =  2.3062D-07
     rms-error for type  2:  V =  6.4259D-07     B =  4.7393D-07
     rms-error for type  3:  V =  1.4750D-07     B =  1.4443D-06
     rms-error for type  4:  V =  3.8170D-07     B =  2.1101D-06
     rms-error for type  5:  V =  1.7021D-07     B =  4.5767D-07
     rms-error for type  6:  V =  1.1811D-07     B =  4.5395D-07
     rms-error for type  7:  V =  4.6416D-08     B =  3.6175D-07
     rms-error for type  8:  V =  1.8757D-07     B =  4.4693D-06
     iter. 196     average:  V =  6.4259D-07     B =  4.4693D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 196 ERR 0.643E-06 0.447E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973690     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972892      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038056      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321292       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314046        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614077        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829155       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639122        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932342     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931142      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531668      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398069       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924360       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.215    -0.331
   3   2p1/2 -1/2   1   5     -36.10883774       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854068        10074.961     0.334
   3   2p1/2  1/2   1   3     -36.10918171        53029.951    -0.334
   3   2p3/2  3/2  -2   3     -35.58818992        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338476       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991023        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581671        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464035        -1260.246    -0.283
   3   3p1/2 -1/2   1   5      -2.07501422        -6260.847     0.282
   3   3p3/2  1/2  -2   4      -2.01350825         1148.101     0.381
   3   3p1/2  1/2   1   4      -2.07614969         6373.513    -0.381
   3   3p3/2  3/2  -2   3      -2.01241577         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358197     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355611      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046750      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757657       209116.959     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477526       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401727       -11764.222    -0.329
   4   2p1/2 -1/2   1   5     -40.73686454       -61848.984     0.328
   4   2p3/2  1/2  -2   3     -40.10326106        11693.802     0.336
   4   2p1/2  1/2   1   3     -40.73760413        61916.656    -0.335
   4   2p3/2  3/2  -2   3     -40.10250660        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206468       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526596        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500400        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266939        -1545.364    -0.253
   4   3p1/2 -1/2   1   5      -2.45742594        -7443.998     0.253
   4   3p3/2  1/2  -2   4      -2.38047276         1336.911     0.407
   4   3p1/2  1/2   1   4      -2.45963248         7654.000    -0.406
   4   3p3/2  3/2  -2   3      -2.37839225         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855426      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400829       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399616        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398403         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397190        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609589      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184177      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587932       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629281        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400587       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522034        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550270        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.598     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.974     0.316
   7   3p1/2  1/2   1   3      -2.09707971         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629488         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023328     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026855      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096774      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824061       209090.149     0.998
                                                    -40.491     0.000

   8   2p3/2 -3/2  -2   9     -40.11645365       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834156       -11641.702    -0.340
   8   2p1/2 -1/2   1   5     -40.75384124       -61967.447     0.339
   8   2p3/2  1/2  -2   3     -40.12024049        11818.540     0.325
   8   2p1/2  1/2   1   3     -40.75198434        61797.552    -0.324
   8   2p3/2  3/2  -2   3     -40.12215063        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412363       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117401        29962.158     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665515        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144060        -1244.525    -0.503
   8   3p1/2 -1/2   1   5      -2.47523920        -7755.295     0.503
   8   3p3/2  1/2  -2   4      -2.39685143         1774.473     0.123
   8   3p1/2  1/2   1   4      -2.46980296         7221.360    -0.123
   8   3p3/2  3/2  -2   3      -2.40322391         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.937
                                      (S)           -24.041
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466423
                  INT       -0.0330466423     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048945
                  INT       -0.0002048945     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055490
                  INT        0.0000055490     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949188
                  INT       -0.0190949188     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352497
                  INT       -0.0010352497     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099796
                  INT       -0.0001099796     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377915
                  INT        0.0056377915     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041169519
                  INT       -0.0041169519     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737330
                  INT        0.0000737330     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814065
                  INT        0.0164814065     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040152079
                  INT       -0.0040152079     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156994
                  INT       -0.0000156994     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700842
                  INT       -0.0332700842     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736846
                  INT       -0.0002736846     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796474
                  INT       -0.0523796474     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564904
                  INT       -0.0010564904     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156313
                  INT        0.0000156313     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078107
                  INT       -0.0486078107     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718095
                  INT       -0.0001718095     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880973
                  INT       -0.0000880973     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002052
                  INT       -0.0345002052     RAT   1.0000000000
 IT   8  spin     DNS        0.0061094549
                  INT        0.0061094549     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750058
                  INT       -0.0004750058     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000437
 <SCF>:     TOTDOSEF    28.9754013862  TOTDOSEFX   28.9754013862

 <CHRDNS>:  TOTNOS       9.0000000437  DQ           0.0000000437
 <CHRDNS>:  TOTDOS      28.9754013862  TOTDOSX     28.9754013862


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142618 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320532007298     
 <SCF>:   QEL    21.895128492473990     
 <SCF>:   QEL    22.987733215682763     
 <SCF>:   QEL    24.065613042527154     
 <SCF>:   QEL    13.014624218251580     
 <SCF>:   QEL    21.939063756843062     
 <SCF>:   QEL    23.029491183866753     
 <SCF>:   QEL    24.109484430257677     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  8.8422D-08     B =  2.3968D-07
     rms-error for type  2:  V =  6.1614D-07     B =  4.3918D-07
     rms-error for type  3:  V =  1.7476D-07     B =  1.4282D-06
     rms-error for type  4:  V =  3.8588D-07     B =  2.1085D-06
     rms-error for type  5:  V =  1.4513D-07     B =  4.6154D-07
     rms-error for type  6:  V =  1.0093D-07     B =  4.4699D-07
     rms-error for type  7:  V =  6.4273D-08     B =  3.4467D-07
     rms-error for type  8:  V =  1.8340D-07     B =  4.4726D-06
     iter. 197     average:  V =  6.1614D-07     B =  4.4726D-06

     execution time for last iteration        13.400 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 197 ERR 0.616E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973689     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972892      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038056      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321292       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314046        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614077        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829154       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750222        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639121        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.554     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932342     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931142      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531668      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398069       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924360       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.215    -0.331
   3   2p1/2 -1/2   1   5     -36.10883774       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854068        10074.961     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.951    -0.334
   3   2p3/2  3/2  -2   3     -35.58818992        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338474       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991024        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581670        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464035        -1260.245    -0.283
   3   3p1/2 -1/2   1   5      -2.07501423        -6260.848     0.282
   3   3p3/2  1/2  -2   4      -2.01350826         1148.101     0.381
   3   3p1/2  1/2   1   4      -2.07614968         6373.512    -0.381
   3   3p3/2  3/2  -2   3      -2.01241578         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358197     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355611      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046749      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757659       209116.959     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477525       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401727       -11764.222    -0.329
   4   2p1/2 -1/2   1   5     -40.73686455       -61848.985     0.328
   4   2p3/2  1/2  -2   3     -40.10326106        11693.802     0.336
   4   2p1/2  1/2   1   3     -40.73760413        61916.656    -0.335
   4   2p3/2  3/2  -2   3     -40.10250661        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206466       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526599        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500398        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266938        -1545.363    -0.253
   4   3p1/2 -1/2   1   5      -2.45742595        -7443.999     0.253
   4   3p3/2  1/2  -2   4      -2.38047278         1336.911     0.407
   4   3p1/2  1/2   1   4      -2.45963247         7653.999    -0.406
   4   3p3/2  3/2  -2   3      -2.37839228         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855426      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400829       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399616        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398403         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397190        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610387     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609589      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184177      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587932       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629281        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400588       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522033        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511414        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550271        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.598     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.974     0.316
   7   3p1/2  1/2   1   3      -2.09707971         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629488         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023329     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026856      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096778      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824059       209090.149     0.998
                                                    -40.490     0.000

   8   2p3/2 -3/2  -2   9     -40.11645368       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834158       -11641.703    -0.340
   8   2p1/2 -1/2   1   5     -40.75384124       -61967.447     0.339
   8   2p3/2  1/2  -2   3     -40.12024049        11818.539     0.325
   8   2p1/2  1/2   1   3     -40.75198436        61797.553    -0.324
   8   2p3/2  3/2  -2   3     -40.12215061        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412372       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117394        29962.158     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665523        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144064        -1244.526    -0.503
   8   3p1/2 -1/2   1   5      -2.47523916        -7755.294     0.503
   8   3p3/2  1/2  -2   4      -2.39685143         1774.469     0.123
   8   3p1/2  1/2   1   4      -2.46980298         7221.364    -0.123
   8   3p3/2  3/2  -2   3      -2.40322384         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.936
                                      (S)           -24.041
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466425
                  INT       -0.0330466425     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048927
                  INT       -0.0002048927     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055489
                  INT        0.0000055489     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949159
                  INT       -0.0190949159     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352407
                  INT       -0.0010352407     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099786
                  INT       -0.0001099786     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377923
                  INT        0.0056377923     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041169155
                  INT       -0.0041169155     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737323
                  INT        0.0000737323     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814088
                  INT        0.0164814088     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040151725
                  INT       -0.0040151725     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156992
                  INT       -0.0000156992     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700841
                  INT       -0.0332700841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736822
                  INT       -0.0002736822     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796473
                  INT       -0.0523796473     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564810
                  INT       -0.0010564810     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156312
                  INT        0.0000156312     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078119
                  INT       -0.0486078119     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718075
                  INT       -0.0001718075     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880966
                  INT       -0.0000880966     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002141
                  INT       -0.0345002141     RAT   1.0000000000
 IT   8  spin     DNS        0.0061094002
                  INT        0.0061094002     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750017
                  INT       -0.0004750017     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000090
 <SCF>:     TOTDOSEF    28.9754014421  TOTDOSEFX   28.9754014421

 <CHRDNS>:  TOTNOS       9.0000000090  DQ           0.0000000090
 <CHRDNS>:  TOTDOS      28.9754014421  TOTDOSX     28.9754014421


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031684 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142619 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320531106416     
 <SCF>:   QEL    21.895128492220685     
 <SCF>:   QEL    22.987733215066932     
 <SCF>:   QEL    24.065613043214778     
 <SCF>:   QEL    13.014624217727146     
 <SCF>:   QEL    21.939063756365332     
 <SCF>:   QEL    23.029491183336223     
 <SCF>:   QEL    24.109484433538977     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  9.0755D-08     B =  2.4114D-07
     rms-error for type  2:  V =  6.2513D-07     B =  4.3414D-07
     rms-error for type  3:  V =  1.8088D-07     B =  1.4253D-06
     rms-error for type  4:  V =  3.8928D-07     B =  2.1105D-06
     rms-error for type  5:  V =  1.4546D-07     B =  4.6279D-07
     rms-error for type  6:  V =  1.0035D-07     B =  4.4582D-07
     rms-error for type  7:  V =  6.6159D-08     B =  3.4308D-07
     rms-error for type  8:  V =  1.8424D-07     B =  4.4714D-06
     iter. 198     average:  V =  6.2513D-07     B =  4.4714D-06

     execution time for last iteration        13.395 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 198 ERR 0.625E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099646       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097243        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173975        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405216        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973691     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972893      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321293       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314047        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614078        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829159       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750219        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639125        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612891        -1002.521    -0.319
   2   3p1/2 -1/2   1   5      -1.68396619        -5172.939     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.553     0.348
   2   3p1/2  1/2   1   3      -1.68422613         5199.966    -0.347
   2   3p3/2  3/2  -2   3      -1.63561267         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932341     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931141      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531673      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398063       180161.642     0.998
                                                      7.326    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924363       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889192       -10109.216    -0.331
   3   2p1/2 -1/2   1   5     -36.10883772       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854066        10074.960     0.334
   3   2p1/2  1/2   1   3     -36.10918171        53029.952    -0.334
   3   2p3/2  3/2  -2   3     -35.58818987        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338488       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991009        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581683        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464038        -1260.251    -0.283
   3   3p1/2 -1/2   1   5      -2.07501418        -6260.842     0.282
   3   3p3/2  1/2  -2   4      -2.01350820         1148.098     0.381
   3   3p1/2  1/2   1   4      -2.07614973         6373.516    -0.381
   3   3p3/2  3/2  -2   3      -2.01241564         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358196     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355611      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046759      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757646       209116.959     0.998
                                                     16.041    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477533       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401729       -11764.225    -0.329
   4   2p1/2 -1/2   1   5     -40.73686451       -61848.982     0.328
   4   2p3/2  1/2  -2   3     -40.10326102        11693.800     0.336
   4   2p1/2  1/2   1   3     -40.73760415        61916.658    -0.335
   4   2p3/2  3/2  -2   3     -40.10250651        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206492       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526571        29935.815     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500423        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266944        -1545.373    -0.253
   4   3p1/2 -1/2   1   5      -2.45742587        -7443.989     0.253
   4   3p3/2  1/2  -2   4      -2.38047266         1336.905     0.407
   4   3p1/2  1/2   1   4      -2.45963257         7654.006    -0.406
   4   3p3/2  3/2  -2   3      -2.37839201         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.603
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299732      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856691     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398403         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397190        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213330        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828555          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609590      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184175      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587931       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629280        53007.468    -0.331
   7   2p3/2  3/2  -2   3     -35.61624782        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400583       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522037        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511410        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550269        -1183.094    -0.350
   7   3p1/2 -1/2   1   5      -2.09747466        -6352.599     0.350
   7   3p3/2  1/2  -2   3      -2.03589623         1221.975     0.316
   7   3p1/2  1/2   1   3      -2.09707969         6313.489    -0.316
   7   3p3/2  3/2  -2   3      -2.03629492         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023323     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026850      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096741      -209130.641    -0.998
   8   2s1/2  1/2  -1   3     -48.06824083       209090.147     0.998
                                                    -40.494     0.000

   8   2p3/2 -3/2  -2   9     -40.11645338       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834143       -11641.696    -0.340
   8   2p1/2 -1/2   1   5     -40.75384126       -61967.453     0.339
   8   2p3/2  1/2  -2   3     -40.12024050        11818.546     0.325
   8   2p1/2  1/2   1   3     -40.75198422        61797.545    -0.324
   8   2p3/2  3/2  -2   3     -40.12215079        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412296       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117461        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665450        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144026        -1244.516    -0.503
   8   3p1/2 -1/2   1   5      -2.47523947        -7755.304     0.503
   8   3p3/2  1/2  -2   4      -2.39685147         1774.505     0.123
   8   3p1/2  1/2   1   4      -2.46980285         7221.328    -0.123
   8   3p3/2  3/2  -2   3      -2.40322449         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.938
                                      (S)           -24.043
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466364
                  INT       -0.0330466364     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049094
                  INT       -0.0002049094     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055494
                  INT        0.0000055494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949625
                  INT       -0.0190949625     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353250
                  INT       -0.0010353250     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099875
                  INT       -0.0001099875     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377821
                  INT        0.0056377821     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041172528
                  INT       -0.0041172528     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737385
                  INT        0.0000737385     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813994
                  INT        0.0164813994     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040155017
                  INT       -0.0040155017     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157003
                  INT       -0.0000157003     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700833
                  INT       -0.0332700833     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737045
                  INT       -0.0002737045     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005148
                  INT        0.0000005148     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796412
                  INT       -0.0523796412     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010565677
                  INT       -0.0010565677     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156324
                  INT        0.0000156324     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077892
                  INT       -0.0486077892     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718243
                  INT       -0.0001718243     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881035
                  INT       -0.0000881035     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345001163
                  INT       -0.0345001163     RAT   1.0000000000
 IT   8  spin     DNS        0.0061099048
                  INT        0.0061099048     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750392
                  INT       -0.0004750392     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999320
 <SCF>:     TOTDOSEF    28.9754058918  TOTDOSEFX   28.9754058918

 <CHRDNS>:  TOTNOS       8.9999999320  DQ          -0.0000000680
 <CHRDNS>:  TOTDOS      28.9754058918  TOTDOSX     28.9754058918


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8176  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561879 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031687 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142609 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320541917415     
 <SCF>:   QEL    21.895128455930614     
 <SCF>:   QEL    22.987733204225272     
 <SCF>:   QEL    24.065613042911906     
 <SCF>:   QEL    13.014624222683093     
 <SCF>:   QEL    21.939063762943704     
 <SCF>:   QEL    23.029491191004549     
 <SCF>:   QEL    24.109484410579707     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.3272D-07     B =  2.4949D-07
     rms-error for type  2:  V =  9.3625D-07     B =  4.2910D-07
     rms-error for type  3:  V =  2.6015D-07     B =  1.4334D-06
     rms-error for type  4:  V =  4.5798D-07     B =  2.0776D-06
     rms-error for type  5:  V =  1.2595D-07     B =  4.4092D-07
     rms-error for type  6:  V =  1.1159D-07     B =  4.4999D-07
     rms-error for type  7:  V =  3.9881D-08     B =  3.5087D-07
     rms-error for type  8:  V =  2.2716D-07     B =  4.4925D-06
     iter. 199     average:  V =  9.3625D-07     B =  4.4925D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 199 ERR 0.936E-06 0.449E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973689     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972891      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038054      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321290       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314045        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606969       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306802         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614076        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829152       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750224        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639119        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561271         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932342     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931142      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531665      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398074       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924357       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883776       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854070        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818996        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338465       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991035        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581660        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464032        -1260.242    -0.283
   3   3p1/2 -1/2   1   5      -2.07501426        -6260.852     0.282
   3   3p3/2  1/2  -2   4      -2.01350830         1148.104     0.381
   3   3p1/2  1/2   1   4      -2.07614965         6373.509    -0.381
   3   3p3/2  3/2  -2   3      -2.01241589         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358198     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355612      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046741      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757669       209116.958     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477519       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401726       -11764.220    -0.329
   4   2p1/2 -1/2   1   5     -40.73686458       -61848.987     0.328
   4   2p3/2  1/2  -2   3     -40.10326110        11693.804     0.336
   4   2p1/2  1/2   1   3     -40.73760412        61916.654    -0.335
   4   2p3/2  3/2  -2   3     -40.10250669        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206446       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526620        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500378        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266934        -1545.355    -0.253
   4   3p1/2 -1/2   1   5      -2.45742600        -7444.007     0.253
   4   3p3/2  1/2  -2   4      -2.38047286         1336.916     0.407
   4   3p1/2  1/2   1   4      -2.45963240         7653.994    -0.406
   4   3p3/2  3/2  -2   3      -2.37839248         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855426      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609590      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184179      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587933       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600210       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629282        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400591       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522031        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511418        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629486         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023333     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026860      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096805      -209130.638    -0.998
   8   2s1/2  1/2  -1   3     -48.06824041       209090.150     0.998
                                                    -40.488     0.000

   8   2p3/2 -3/2  -2   9     -40.11645391       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834169       -11641.708    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.441     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.533     0.325
   8   2p1/2  1/2   1   3     -40.75198447        61797.558    -0.324
   8   2p3/2  3/2  -2   3     -40.12215048        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412428       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117344        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665578        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144093        -1244.533    -0.503
   8   3p1/2 -1/2   1   5      -2.47523893        -7755.287     0.503
   8   3p3/2  1/2  -2   4      -2.39685139         1774.442     0.123
   8   3p1/2  1/2   1   4      -2.46980307         7221.391    -0.123
   8   3p3/2  3/2  -2   3      -2.40322335         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.935
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466478
                  INT       -0.0330466478     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048802
                  INT       -0.0002048802     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055486
                  INT        0.0000055486     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948778
                  INT       -0.0190948778     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351818
                  INT       -0.0010351818     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099718
                  INT       -0.0001099718     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378002
                  INT        0.0056378002     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041166652
                  INT       -0.0041166652     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737277
                  INT        0.0000737277     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814137
                  INT        0.0164814137     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040149273
                  INT       -0.0040149273     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156984
                  INT       -0.0000156984     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700850
                  INT       -0.0332700850     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736657
                  INT       -0.0002736657     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796531
                  INT       -0.0523796531     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564170
                  INT       -0.0010564170     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156303
                  INT        0.0000156303     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078309
                  INT       -0.0486078309     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717948
                  INT       -0.0001717948     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880915
                  INT       -0.0000880915     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002894
                  INT       -0.0345002894     RAT   1.0000000000
 IT   8  spin     DNS        0.0061090240
                  INT        0.0061090240     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749737
                  INT       -0.0004749737     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001351
 <SCF>:     TOTDOSEF    28.9753973617  TOTDOSEFX   28.9753973617

 <CHRDNS>:  TOTNOS       9.0000001351  DQ           0.0000001351
 <CHRDNS>:  TOTDOS      28.9753973617  TOTDOSX     28.9753973617


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000014 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07448 -0.00358    11.24 v+c  -12.70
 E_band         3.45142625 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320523187775     
 <SCF>:   QEL    21.895128508257656     
 <SCF>:   QEL    22.987733217811737     
 <SCF>:   QEL    24.065613042518589     
 <SCF>:   QEL    13.014624215715362     
 <SCF>:   QEL    21.939063754957079     
 <SCF>:   QEL    23.029491177530424     
 <SCF>:   QEL    24.109484452941672     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  8.8622D-08     B =  2.4980D-07
     rms-error for type  2:  V =  4.9348D-07     B =  4.0433D-07
     rms-error for type  3:  V =  1.6462D-07     B =  1.4114D-06
     rms-error for type  4:  V =  3.4326D-07     B =  2.1160D-06
     rms-error for type  5:  V =  1.5939D-07     B =  4.6553D-07
     rms-error for type  6:  V =  6.8509D-08     B =  4.3939D-07
     rms-error for type  7:  V =  5.5392D-08     B =  3.3462D-07
     rms-error for type  8:  V =  1.6916D-07     B =  4.4742D-06
     iter. 200     average:  V =  4.9348D-07     B =  4.4742D-06

     execution time for last iteration        13.394 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 200 ERR 0.493E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720140       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173032         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973689     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972891      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038054      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321291       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314046        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614076        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829152       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750224        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639119        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561271         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932343     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931143      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531664      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924357       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883777       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854070        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818997        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338464       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991036        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581659        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464032        -1260.241    -0.283
   3   3p1/2 -1/2   1   5      -2.07501426        -6260.852     0.282
   3   3p3/2  1/2  -2   4      -2.01350831         1148.104     0.381
   3   3p1/2  1/2   1   4      -2.07614965         6373.509    -0.381
   3   3p3/2  3/2  -2   3      -2.01241590         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358198     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355613      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046741      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757669       209116.958     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477519       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401726       -11764.220    -0.329
   4   2p1/2 -1/2   1   5     -40.73686458       -61848.987     0.328
   4   2p3/2  1/2  -2   3     -40.10326110        11693.805     0.336
   4   2p1/2  1/2   1   3     -40.73760412        61916.654    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206445       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526621        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500377        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266934        -1545.355    -0.253
   4   3p1/2 -1/2   1   5      -2.45742601        -7444.007     0.253
   4   3p3/2  1/2  -2   4      -2.38047287         1336.916     0.407
   4   3p1/2  1/2   1   4      -2.45963239         7653.994    -0.406
   4   3p3/2  3/2  -2   3      -2.37839249         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328397         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609590      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184179      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587934       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600210       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612492        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629282        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400591       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522031        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511418        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629486         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023333     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026860      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096807      -209130.638    -0.998
   8   2s1/2  1/2  -1   3     -48.06824040       209090.150     0.998
                                                    -40.488     0.000

   8   2p3/2 -3/2  -2   9     -40.11645393       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834170       -11641.709    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.441     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.533     0.325
   8   2p1/2  1/2   1   3     -40.75198447        61797.558    -0.324
   8   2p3/2  3/2  -2   3     -40.12215048        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412432       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117340        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665581        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144095        -1244.534    -0.503
   8   3p1/2 -1/2   1   5      -2.47523891        -7755.286     0.503
   8   3p3/2  1/2  -2   4      -2.39685139         1774.440     0.123
   8   3p1/2  1/2   1   4      -2.46980308         7221.393    -0.123
   8   3p3/2  3/2  -2   3      -2.40322332         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.935
                                      (S)           -24.039
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466468
                  INT       -0.0330466468     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048793
                  INT       -0.0002048793     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055486
                  INT        0.0000055486     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948821
                  INT       -0.0190948821     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351769
                  INT       -0.0010351769     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099714
                  INT       -0.0001099714     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377999
                  INT        0.0056377999     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041166483
                  INT       -0.0041166483     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737275
                  INT        0.0000737275     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814181
                  INT        0.0164814181     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040149112
                  INT       -0.0040149112     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156984
                  INT       -0.0000156984     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700844
                  INT       -0.0332700844     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736645
                  INT       -0.0002736645     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796513
                  INT       -0.0523796513     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564127
                  INT       -0.0010564127     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156302
                  INT        0.0000156302     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078281
                  INT       -0.0486078281     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717932
                  INT       -0.0001717932     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880911
                  INT       -0.0000880911     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002893
                  INT       -0.0345002893     RAT   1.0000000000
 IT   8  spin     DNS        0.0061089982
                  INT        0.0061089982     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749717
                  INT       -0.0004749717     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000062
 <SCF>:     TOTDOSEF    28.9753987927  TOTDOSEFX   28.9753987927

 <CHRDNS>:  TOTNOS       9.0000000062  DQ           0.0000000062
 <CHRDNS>:  TOTDOS      28.9753987927  TOTDOSX     28.9753987927


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521597 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031681 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07448 -0.00358    11.24 v+c  -12.70
 E_band         3.45142626 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320523184075     
 <SCF>:   QEL    21.895128498232914     
 <SCF>:   QEL    22.987733214183550     
 <SCF>:   QEL    24.065613043998425     
 <SCF>:   QEL    13.014624215647974     
 <SCF>:   QEL    21.939063754769627     
 <SCF>:   QEL    23.029491178289184     
 <SCF>:   QEL    24.109484457006072     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0174D-07     B =  2.5011D-07
     rms-error for type  2:  V =  6.1123D-07     B =  4.0017D-07
     rms-error for type  3:  V =  1.8536D-07     B =  1.4121D-06
     rms-error for type  4:  V =  3.6682D-07     B =  2.1076D-06
     rms-error for type  5:  V =  1.5116D-07     B =  4.6156D-07
     rms-error for type  6:  V =  7.8774D-08     B =  4.3971D-07
     rms-error for type  7:  V =  5.7275D-08     B =  3.3188D-07
     rms-error for type  8:  V =  1.8124D-07     B =  4.4832D-06
     iter. 201     average:  V =  6.1123D-07     B =  4.4832D-06

     execution time for last iteration        13.348 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 201 ERR 0.611E-06 0.448E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973691     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972893      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038055      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321292       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314046        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614077        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829152       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750224        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639119        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561271         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932345     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931145      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531666      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924359       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889192       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883777       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854071        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918171        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818997        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338465       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991035        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581661        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464033        -1260.242    -0.283
   3   3p1/2 -1/2   1   5      -2.07501426        -6260.851     0.282
   3   3p3/2  1/2  -2   4      -2.01350830         1148.104     0.381
   3   3p1/2  1/2   1   4      -2.07614965         6373.510    -0.381
   3   3p3/2  3/2  -2   3      -2.01241589         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358201     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355616      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046743      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757669       209116.958     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477521       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401728       -11764.220    -0.329
   4   2p1/2 -1/2   1   5     -40.73686459       -61848.986     0.328
   4   2p3/2  1/2  -2   3     -40.10326111        11693.804     0.336
   4   2p1/2  1/2   1   3     -40.73760414        61916.654    -0.335
   4   2p3/2  3/2  -2   3     -40.10250670        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206447       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526619        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500379        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266934        -1545.355    -0.253
   4   3p1/2 -1/2   1   5      -2.45742600        -7444.007     0.253
   4   3p3/2  1/2  -2   4      -2.38047286         1336.916     0.407
   4   3p1/2  1/2   1   4      -2.45963240         7653.995    -0.406
   4   3p3/2  3/2  -2   3      -2.37839247         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856691     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610389     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609591      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184179      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587934       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629282        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400591       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511418        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629486         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023332     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026859      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096804      -209130.638    -0.998
   8   2s1/2  1/2  -1   3     -48.06824042       209090.150     0.998
                                                    -40.488     0.000

   8   2p3/2 -3/2  -2   9     -40.11645390       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834168       -11641.708    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.442     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.533     0.325
   8   2p1/2  1/2   1   3     -40.75198446        61797.558    -0.324
   8   2p3/2  3/2  -2   3     -40.12215049        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412426       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117346        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665575        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144092        -1244.533    -0.503
   8   3p1/2 -1/2   1   5      -2.47523894        -7755.287     0.503
   8   3p3/2  1/2  -2   4      -2.39685139         1774.443     0.123
   8   3p1/2  1/2   1   4      -2.46980307         7221.390    -0.123
   8   3p3/2  3/2  -2   3      -2.40322337         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.935
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466462
                  INT       -0.0330466462     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048808
                  INT       -0.0002048808     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055486
                  INT        0.0000055486     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948854
                  INT       -0.0190948854     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351838
                  INT       -0.0010351838     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099721
                  INT       -0.0001099721     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377994
                  INT        0.0056377994     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041166763
                  INT       -0.0041166763     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737280
                  INT        0.0000737280     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814176
                  INT        0.0164814176     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040149386
                  INT       -0.0040149386     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156985
                  INT       -0.0000156985     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700843
                  INT       -0.0332700843     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736663
                  INT       -0.0002736663     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796505
                  INT       -0.0523796505     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564199
                  INT       -0.0010564199     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156304
                  INT        0.0000156304     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078257
                  INT       -0.0486078257     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717945
                  INT       -0.0001717945     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880917
                  INT       -0.0000880917     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002811
                  INT       -0.0345002811     RAT   1.0000000000
 IT   8  spin     DNS        0.0061090399
                  INT        0.0061090399     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749749
                  INT       -0.0004749749     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999977
 <SCF>:     TOTDOSEF    28.9753992143  TOTDOSEFX   28.9753992143

 <CHRDNS>:  TOTNOS       8.9999999977  DQ          -0.0000000023
 <CHRDNS>:  TOTDOS      28.9753992143  TOTDOSX     28.9753992143


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638610 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07448 -0.00358    11.24 v+c  -12.70
 E_band         3.45142624 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320523310734     
 <SCF>:   QEL    21.895128516230791     
 <SCF>:   QEL    22.987733229465640     
 <SCF>:   QEL    24.065613019062674     
 <SCF>:   QEL    13.014624216903188     
 <SCF>:   QEL    21.939063761593207     
 <SCF>:   QEL    23.029491187049359     
 <SCF>:   QEL    24.109484442580847     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1633D-07     B =  2.4543D-07
     rms-error for type  2:  V =  3.6286D-07     B =  4.0291D-07
     rms-error for type  3:  V =  1.3751D-07     B =  1.4166D-06
     rms-error for type  4:  V =  1.3744D-07     B =  2.1009D-06
     rms-error for type  5:  V =  1.3595D-07     B =  4.5684D-07
     rms-error for type  6:  V =  2.5456D-08     B =  4.4045D-07
     rms-error for type  7:  V =  1.3404D-07     B =  3.3171D-07
     rms-error for type  8:  V =  1.6847D-07     B =  4.4914D-06
     iter. 202     average:  V =  3.6286D-07     B =  4.4914D-06

     execution time for last iteration        13.398 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 202 ERR 0.363E-06 0.449E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973692     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972895      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038056      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321292       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314047        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606971       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306804         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614078        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299564        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829153       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639120        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561271         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932347     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931147      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531667      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924360       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889193       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883778       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854072        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918173        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818998        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338467       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991033        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581662        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464033        -1260.242    -0.283
   3   3p1/2 -1/2   1   5      -2.07501426        -6260.851     0.282
   3   3p3/2  1/2  -2   4      -2.01350830         1148.104     0.381
   3   3p1/2  1/2   1   4      -2.07614966         6373.510    -0.381
   3   3p3/2  3/2  -2   3      -2.01241587         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358204     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355619      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046746      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757670       209116.958     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477524       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401730       -11764.220    -0.329
   4   2p1/2 -1/2   1   5     -40.73686461       -61848.986     0.328
   4   2p3/2  1/2  -2   3     -40.10326112        11693.804     0.336
   4   2p1/2  1/2   1   3     -40.73760416        61916.654    -0.335
   4   2p3/2  3/2  -2   3     -40.10250671        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206450       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526616        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500382        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266935        -1545.357    -0.253
   4   3p1/2 -1/2   1   5      -2.45742600        -7444.006     0.253
   4   3p3/2  1/2  -2   4      -2.38047285         1336.915     0.407
   4   3p1/2  1/2   1   4      -2.45963241         7653.995    -0.406
   4   3p3/2  3/2  -2   3      -2.37839244         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856692     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855428      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610390     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609592      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184179      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587934       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400590       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511417        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023331     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026858      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096800      -209130.638    -0.998
   8   2s1/2  1/2  -1   3     -48.06824044       209090.150     0.998
                                                    -40.488     0.000

   8   2p3/2 -3/2  -2   9     -40.11645387       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834167       -11641.707    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.442     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.534     0.325
   8   2p1/2  1/2   1   3     -40.75198444        61797.557    -0.324
   8   2p3/2  3/2  -2   3     -40.12215051        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412418       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117353        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665568        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144088        -1244.532    -0.503
   8   3p1/2 -1/2   1   5      -2.47523897        -7755.288     0.503
   8   3p3/2  1/2  -2   4      -2.39685140         1774.447     0.123
   8   3p1/2  1/2   1   4      -2.46980306         7221.386    -0.123
   8   3p3/2  3/2  -2   3      -2.40322344         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.935
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466457
                  INT       -0.0330466457     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048824
                  INT       -0.0002048824     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055487
                  INT        0.0000055487     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948898
                  INT       -0.0190948898     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351923
                  INT       -0.0010351923     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099730
                  INT       -0.0001099730     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377981
                  INT        0.0056377981     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041167103
                  INT       -0.0041167103     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737286
                  INT        0.0000737286     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814164
                  INT        0.0164814164     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040149717
                  INT       -0.0040149717     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156986
                  INT       -0.0000156986     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700843
                  INT       -0.0332700843     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736686
                  INT       -0.0002736686     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999998
 IT   6  charge   DNS       -0.0523796500
                  INT       -0.0523796500     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564286
                  INT       -0.0010564286     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156305
                  INT        0.0000156305     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078239
                  INT       -0.0486078239     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717960
                  INT       -0.0001717960     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880924
                  INT       -0.0000880924     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002713
                  INT       -0.0345002713     RAT   1.0000000000
 IT   8  spin     DNS        0.0061090905
                  INT        0.0061090905     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749786
                  INT       -0.0004749786     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999976
 <SCF>:     TOTDOSEF    28.9753996083  TOTDOSEFX   28.9753996083

 <CHRDNS>:  TOTNOS       8.9999999976  DQ          -0.0000000024
 <CHRDNS>:  TOTDOS      28.9753996083  TOTDOSX     28.9753996083


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07448 -0.00358    11.24 v+c  -12.70
 E_band         3.45142624 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320522704737     
 <SCF>:   QEL    21.895128511130654     
 <SCF>:   QEL    22.987733214252639     
 <SCF>:   QEL    24.065613032465357     
 <SCF>:   QEL    13.014624217844498     
 <SCF>:   QEL    21.939063761111402     
 <SCF>:   QEL    23.029491179729565     
 <SCF>:   QEL    24.109484453330669     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0094D-07     B =  2.4000D-07
     rms-error for type  2:  V =  3.9658D-07     B =  4.0613D-07
     rms-error for type  3:  V =  1.5442D-07     B =  1.4219D-06
     rms-error for type  4:  V =  2.5799D-07     B =  2.0931D-06
     rms-error for type  5:  V =  1.3126D-07     B =  4.5136D-07
     rms-error for type  6:  V =  3.2980D-08     B =  4.4124D-07
     rms-error for type  7:  V =  3.4171D-08     B =  3.3153D-07
     rms-error for type  8:  V =  1.7464D-07     B =  4.5008D-06
     iter. 203     average:  V =  3.9658D-07     B =  4.5008D-06

     execution time for last iteration        13.365 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 203 ERR 0.397E-06 0.450E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973692     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972894      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038056      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321292       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314047        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606971       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306804         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614077        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829153       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750224        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639120        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612888        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422610         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561271         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932346     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931146      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531667      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924360       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889193       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883778       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854072        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918172        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818998        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338466       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991033        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581662        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464033        -1260.242    -0.283
   3   3p1/2 -1/2   1   5      -2.07501426        -6260.851     0.282
   3   3p3/2  1/2  -2   4      -2.01350830         1148.104     0.381
   3   3p1/2  1/2   1   4      -2.07614966         6373.510    -0.381
   3   3p3/2  3/2  -2   3      -2.01241588         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358204     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355618      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046745      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757670       209116.958     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477523       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401729       -11764.220    -0.329
   4   2p1/2 -1/2   1   5     -40.73686461       -61848.986     0.328
   4   2p3/2  1/2  -2   3     -40.10326112        11693.804     0.336
   4   2p1/2  1/2   1   3     -40.73760415        61916.654    -0.335
   4   2p3/2  3/2  -2   3     -40.10250671        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206449       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526617        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500382        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266935        -1545.356    -0.253
   4   3p1/2 -1/2   1   5      -2.45742600        -7444.006     0.253
   4   3p3/2  1/2  -2   4      -2.38047285         1336.915     0.407
   4   3p1/2  1/2   1   4      -2.45963241         7653.995    -0.406
   4   3p3/2  3/2  -2   3      -2.37839245         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856692     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855428      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610390     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609592      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184179      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231517       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587934       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400591       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522032        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511417        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023331     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026859      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096801      -209130.638    -0.998
   8   2s1/2  1/2  -1   3     -48.06824043       209090.150     0.998
                                                    -40.488     0.000

   8   2p3/2 -3/2  -2   9     -40.11645388       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834167       -11641.707    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.442     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.534     0.325
   8   2p1/2  1/2   1   3     -40.75198445        61797.557    -0.324
   8   2p3/2  3/2  -2   3     -40.12215050        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412420       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117351        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665570        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144089        -1244.532    -0.503
   8   3p1/2 -1/2   1   5      -2.47523897        -7755.288     0.503
   8   3p3/2  1/2  -2   4      -2.39685140         1774.446     0.123
   8   3p1/2  1/2   1   4      -2.46980306         7221.387    -0.123
   8   3p3/2  3/2  -2   3      -2.40322342         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.935
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466458
                  INT       -0.0330466458     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048821
                  INT       -0.0002048821     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055487
                  INT        0.0000055487     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948887
                  INT       -0.0190948887     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351904
                  INT       -0.0010351904     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099728
                  INT       -0.0001099728     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377983
                  INT        0.0056377983     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041167027
                  INT       -0.0041167027     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737285
                  INT        0.0000737285     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814165
                  INT        0.0164814165     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040149643
                  INT       -0.0040149643     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156986
                  INT       -0.0000156986     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700843
                  INT       -0.0332700843     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736681
                  INT       -0.0002736681     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796502
                  INT       -0.0523796502     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564267
                  INT       -0.0010564267     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156304
                  INT        0.0000156304     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078245
                  INT       -0.0486078245     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717957
                  INT       -0.0001717957     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880923
                  INT       -0.0000880923     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002736
                  INT       -0.0345002736     RAT   1.0000000000
 IT   8  spin     DNS        0.0061090792
                  INT        0.0061090792     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749778
                  INT       -0.0004749778     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000013
 <SCF>:     TOTDOSEF    28.9753994816  TOTDOSEFX   28.9753994816

 <CHRDNS>:  TOTNOS       9.0000000013  DQ           0.0000000013
 <CHRDNS>:  TOTDOS      28.9753994816  TOTDOSX     28.9753994816


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031682 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07448 -0.00358    11.24 v+c  -12.70
 E_band         3.45142625 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320522734747     
 <SCF>:   QEL    21.895128511014025     
 <SCF>:   QEL    22.987733213828491     
 <SCF>:   QEL    24.065613033557270     
 <SCF>:   QEL    13.014624217470592     
 <SCF>:   QEL    21.939063760340300     
 <SCF>:   QEL    23.029491178507683     
 <SCF>:   QEL    24.109484455486346     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0137D-07     B =  2.4118D-07
     rms-error for type  2:  V =  4.0474D-07     B =  4.0545D-07
     rms-error for type  3:  V =  1.6087D-07     B =  1.4208D-06
     rms-error for type  4:  V =  2.6810D-07     B =  2.0947D-06
     rms-error for type  5:  V =  1.3228D-07     B =  4.5254D-07
     rms-error for type  6:  V =  3.8726D-08     B =  4.4106D-07
     rms-error for type  7:  V =  2.4548D-08     B =  3.3157D-07
     rms-error for type  8:  V =  1.8623D-07     B =  4.4988D-06
     iter. 204     average:  V =  4.0474D-07     B =  4.4988D-06

     execution time for last iteration        13.401 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 204 ERR 0.405E-06 0.450E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973695     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972897      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010915       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321293       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314048        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606972       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306805         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614079        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299564        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829154       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639120        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932350     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931150      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531669      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398076       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924362       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889195       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883779       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854073        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918174        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818998        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338469       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991031        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581664        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464034        -1260.243    -0.283
   3   3p1/2 -1/2   1   5      -2.07501425        -6260.850     0.282
   3   3p3/2  1/2  -2   4      -2.01350829         1148.103     0.381
   3   3p1/2  1/2   1   4      -2.07614967         6373.511    -0.381
   3   3p3/2  3/2  -2   3      -2.01241585         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358209     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355623      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046749      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757670       209116.958     0.998
                                                     16.039    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477527       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401732       -11764.221    -0.329
   4   2p1/2 -1/2   1   5     -40.73686463       -61848.986     0.328
   4   2p3/2  1/2  -2   3     -40.10326114        11693.804     0.336
   4   2p1/2  1/2   1   3     -40.73760418        61916.655    -0.335
   4   2p3/2  3/2  -2   3     -40.10250672        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206454       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526612        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500387        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266936        -1545.358    -0.253
   4   3p1/2 -1/2   1   5      -2.45742598        -7444.004     0.253
   4   3p3/2  1/2  -2   4      -2.38047283         1336.914     0.407
   4   3p1/2  1/2   1   4      -2.45963243         7653.996    -0.406
   4   3p3/2  3/2  -2   3      -2.37839240         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856693     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855429      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610392     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609594      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184180      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587934       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624782        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400590       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522033        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511416        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550272        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707972         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629487         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023329     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026856      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096794      -209130.638    -0.998
   8   2s1/2  1/2  -1   3     -48.06824048       209090.150     0.998
                                                    -40.489     0.000

   8   2p3/2 -3/2  -2   9     -40.11645382       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834164       -11641.706    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.443     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.535     0.325
   8   2p1/2  1/2   1   3     -40.75198442        61797.556    -0.324
   8   2p3/2  3/2  -2   3     -40.12215053        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412406       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117364        29962.157     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665556        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144082        -1244.530    -0.503
   8   3p1/2 -1/2   1   5      -2.47523902        -7755.290     0.503
   8   3p3/2  1/2  -2   4      -2.39685141         1774.452     0.123
   8   3p1/2  1/2   1   4      -2.46980304         7221.380    -0.123
   8   3p3/2  3/2  -2   3      -2.40322355         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.935
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466446
                  INT       -0.0330466446     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048853
                  INT       -0.0002048853     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055488
                  INT        0.0000055488     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948972
                  INT       -0.0190948972     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352062
                  INT       -0.0010352062     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099744
                  INT       -0.0001099744     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377964
                  INT        0.0056377964     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041167666
                  INT       -0.0041167666     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737296
                  INT        0.0000737296     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814148
                  INT        0.0164814148     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040150266
                  INT       -0.0040150266     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156988
                  INT       -0.0000156988     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700841
                  INT       -0.0332700841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736723
                  INT       -0.0002736723     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796490
                  INT       -0.0523796490     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564431
                  INT       -0.0010564431     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156307
                  INT        0.0000156307     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078200
                  INT       -0.0486078200     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717986
                  INT       -0.0001717986     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880936
                  INT       -0.0000880936     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002549
                  INT       -0.0345002549     RAT   1.0000000000
 IT   8  spin     DNS        0.0061091742
                  INT        0.0061091742     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749849
                  INT       -0.0004749849     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999875
 <SCF>:     TOTDOSEF    28.9754003614  TOTDOSEFX   28.9754003614

 <CHRDNS>:  TOTNOS       8.9999999875  DQ          -0.0000000125
 <CHRDNS>:  TOTDOS      28.9754003614  TOTDOSX     28.9754003614


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142623 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320523525553     
 <SCF>:   QEL    21.895128511248860     
 <SCF>:   QEL    22.987733214368653     
 <SCF>:   QEL    24.065613021721987     
 <SCF>:   QEL    13.014624220701164     
 <SCF>:   QEL    21.939063765495764     
 <SCF>:   QEL    23.029491183103843     
 <SCF>:   QEL    24.109484451153815     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1752D-07     B =  2.3182D-07
     rms-error for type  2:  V =  3.3688D-07     B =  4.1104D-07
     rms-error for type  3:  V =  1.2580D-07     B =  1.4300D-06
     rms-error for type  4:  V =  1.6887D-07     B =  2.0810D-06
     rms-error for type  5:  V =  1.1841D-07     B =  4.4290D-07
     rms-error for type  6:  V =  1.8335D-08     B =  4.4254D-07
     rms-error for type  7:  V =  3.3557D-08     B =  3.3131D-07
     rms-error for type  8:  V =  1.7667D-07     B =  4.5153D-06
     iter. 205     average:  V =  3.3688D-07     B =  4.5153D-06

     execution time for last iteration        13.373 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 205 ERR 0.337E-06 0.452E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973697     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972899      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038058      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010915       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321294       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314049        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606973       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306806         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614079        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299565        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829154       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639121        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932352     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931152      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531671      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398076       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924364       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889196       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883780       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854074        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918175        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338471       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991029        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581666        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464034        -1260.244    -0.283
   3   3p1/2 -1/2   1   5      -2.07501425        -6260.849     0.282
   3   3p3/2  1/2  -2   4      -2.01350828         1148.103     0.381
   3   3p1/2  1/2   1   4      -2.07614968         6373.511    -0.381
   3   3p3/2  3/2  -2   3      -2.01241583         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358212     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355627      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046752      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757670       209116.959     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477530       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401734       -11764.221    -0.329
   4   2p1/2 -1/2   1   5     -40.73686464       -61848.985     0.328
   4   2p3/2  1/2  -2   3     -40.10326115        11693.803     0.336
   4   2p1/2  1/2   1   3     -40.73760420        61916.655    -0.335
   4   2p3/2  3/2  -2   3     -40.10250672        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206458       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526608        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500390        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266937        -1545.360    -0.253
   4   3p1/2 -1/2   1   5      -2.45742598        -7444.002     0.253
   4   3p3/2  1/2  -2   4      -2.38047282         1336.913     0.407
   4   3p1/2  1/2   1   4      -2.45963245         7653.997    -0.406
   4   3p3/2  3/2  -2   3      -2.37839236         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856694     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855430      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610393     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609595      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184180      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587935       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600212       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624783        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400589       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522033        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511415        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550271        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707971         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629488         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023328     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026855      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096789      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824051       209090.149     0.998
                                                    -40.489     0.000

   8   2p3/2 -3/2  -2   9     -40.11645377       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834162       -11641.705    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.444     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.536     0.325
   8   2p1/2  1/2   1   3     -40.75198440        61797.555    -0.324
   8   2p3/2  3/2  -2   3     -40.12215055        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412395       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117373        29962.157     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665546        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144077        -1244.529    -0.503
   8   3p1/2 -1/2   1   5      -2.47523907        -7755.291     0.503
   8   3p3/2  1/2  -2   4      -2.39685141         1774.457     0.123
   8   3p1/2  1/2   1   4      -2.46980302         7221.375    -0.123
   8   3p3/2  3/2  -2   3      -2.40322364         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.936
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466439
                  INT       -0.0330466439     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048876
                  INT       -0.0002048876     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055488
                  INT        0.0000055488     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949028
                  INT       -0.0190949028     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352176
                  INT       -0.0010352176     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099756
                  INT       -0.0001099756     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377953
                  INT        0.0056377953     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041168128
                  INT       -0.0041168128     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737305
                  INT        0.0000737305     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814134
                  INT        0.0164814134     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040150716
                  INT       -0.0040150716     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156990
                  INT       -0.0000156990     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700841
                  INT       -0.0332700841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736754
                  INT       -0.0002736754     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796482
                  INT       -0.0523796482     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564549
                  INT       -0.0010564549     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156308
                  INT        0.0000156308     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078172
                  INT       -0.0486078172     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718006
                  INT       -0.0001718006     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880946
                  INT       -0.0000880946     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002423
                  INT       -0.0345002423     RAT   1.0000000000
 IT   8  spin     DNS        0.0061092429
                  INT        0.0061092429     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749900
                  INT       -0.0004749900     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999876
 <SCF>:     TOTDOSEF    28.9754008291  TOTDOSEFX   28.9754008291

 <CHRDNS>:  TOTNOS       8.9999999876  DQ          -0.0000000124
 <CHRDNS>:  TOTDOS      28.9754008291  TOTDOSX     28.9754008291


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142621 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320524267363     
 <SCF>:   QEL    21.895128511486579     
 <SCF>:   QEL    22.987733215543180     
 <SCF>:   QEL    24.065613021337423     
 <SCF>:   QEL    13.014624223490079     
 <SCF>:   QEL    21.939063769495299     
 <SCF>:   QEL    23.029491188551159     
 <SCF>:   QEL    24.109484433951518     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0746D-07     B =  2.2561D-07
     rms-error for type  2:  V =  3.1462D-07     B =  4.1479D-07
     rms-error for type  3:  V =  1.1457D-07     B =  1.4362D-06
     rms-error for type  4:  V =  1.6158D-07     B =  2.0718D-06
     rms-error for type  5:  V =  1.3313D-07     B =  4.3641D-07
     rms-error for type  6:  V =  4.2869D-08     B =  4.4355D-07
     rms-error for type  7:  V =  9.1958D-08     B =  3.3116D-07
     rms-error for type  8:  V =  1.9274D-07     B =  4.5263D-06
     iter. 206     average:  V =  3.1462D-07     B =  4.5263D-06

     execution time for last iteration        13.371 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 206 ERR 0.315E-06 0.453E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973696     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972898      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038057      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010915       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321294       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314049        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606972       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306806         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614079        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299565        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829154       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639121        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932352     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931152      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531671      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924364       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889196       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883780       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854074        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918175        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338471       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991029        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581666        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464034        -1260.244    -0.283
   3   3p1/2 -1/2   1   5      -2.07501425        -6260.849     0.282
   3   3p3/2  1/2  -2   4      -2.01350828         1148.103     0.381
   3   3p1/2  1/2   1   4      -2.07614967         6373.511    -0.381
   3   3p3/2  3/2  -2   3      -2.01241583         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358211     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355626      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046752      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757669       209116.958     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477529       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401734       -11764.221    -0.329
   4   2p1/2 -1/2   1   5     -40.73686464       -61848.985     0.328
   4   2p3/2  1/2  -2   3     -40.10326115        11693.803     0.336
   4   2p1/2  1/2   1   3     -40.73760420        61916.655    -0.335
   4   2p3/2  3/2  -2   3     -40.10250672        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206458       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526608        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500390        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266937        -1545.360    -0.253
   4   3p1/2 -1/2   1   5      -2.45742598        -7444.003     0.253
   4   3p3/2  1/2  -2   4      -2.38047282         1336.913     0.407
   4   3p1/2  1/2   1   4      -2.45963244         7653.997    -0.406
   4   3p3/2  3/2  -2   3      -2.37839237         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856693     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855430      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824041         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610393     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609595      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184180      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587935       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600212       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624782        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400589       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522033        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511415        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550271        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707971         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629488         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023328     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026855      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096790      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824050       209090.149     0.998
                                                    -40.489     0.000

   8   2p3/2 -3/2  -2   9     -40.11645378       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834162       -11641.705    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.444     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.536     0.325
   8   2p1/2  1/2   1   3     -40.75198440        61797.555    -0.324
   8   2p3/2  3/2  -2   3     -40.12215055        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412397       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117372        29962.157     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665547        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144078        -1244.529    -0.503
   8   3p1/2 -1/2   1   5      -2.47523906        -7755.291     0.503
   8   3p3/2  1/2  -2   4      -2.39685141         1774.457     0.123
   8   3p1/2  1/2   1   4      -2.46980302         7221.376    -0.123
   8   3p3/2  3/2  -2   3      -2.40322362         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.936
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466441
                  INT       -0.0330466441     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048872
                  INT       -0.0002048872     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055488
                  INT        0.0000055488     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949015
                  INT       -0.0190949015     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352161
                  INT       -0.0010352161     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099755
                  INT       -0.0001099755     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377955
                  INT        0.0056377955     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041168063
                  INT       -0.0041168063     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737304
                  INT        0.0000737304     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814131
                  INT        0.0164814131     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040150652
                  INT       -0.0040150652     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156989
                  INT       -0.0000156989     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700842
                  INT       -0.0332700842     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736749
                  INT       -0.0002736749     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796486
                  INT       -0.0523796486     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564532
                  INT       -0.0010564532     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156308
                  INT        0.0000156308     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078180
                  INT       -0.0486078180     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718003
                  INT       -0.0001718003     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880944
                  INT       -0.0000880944     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002444
                  INT       -0.0345002444     RAT   1.0000000000
 IT   8  spin     DNS        0.0061092332
                  INT        0.0061092332     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749893
                  INT       -0.0004749893     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000002
 <SCF>:     TOTDOSEF    28.9754006075  TOTDOSEFX   28.9754006075

 <CHRDNS>:  TOTNOS       9.0000000002  DQ           0.0000000002
 <CHRDNS>:  TOTDOS      28.9754006075  TOTDOSX     28.9754006075


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142622 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320524346247     
 <SCF>:   QEL    21.895128511165606     
 <SCF>:   QEL    22.987733214960734     
 <SCF>:   QEL    24.065613020328588     
 <SCF>:   QEL    13.014624223048870     
 <SCF>:   QEL    21.939063768057942     
 <SCF>:   QEL    23.029491186965913     
 <SCF>:   QEL    24.109484440433601     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1377D-07     B =  2.2681D-07
     rms-error for type  2:  V =  3.1934D-07     B =  4.1403D-07
     rms-error for type  3:  V =  1.1700D-07     B =  1.4349D-06
     rms-error for type  4:  V =  1.5595D-07     B =  2.0736D-06
     rms-error for type  5:  V =  1.2774D-07     B =  4.3765D-07
     rms-error for type  6:  V =  2.3844D-08     B =  4.4336D-07
     rms-error for type  7:  V =  6.9806D-08     B =  3.3121D-07
     rms-error for type  8:  V =  1.6525D-07     B =  4.5241D-06
     iter. 207     average:  V =  3.1934D-07     B =  4.5241D-06

     execution time for last iteration        13.383 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 207 ERR 0.319E-06 0.452E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029318     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097244        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174921        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173976        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173031         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406161         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172087         3543.832     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    -355.61973696     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972898      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038058      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010915       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321294       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314049        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606973       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306806         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614079        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299565        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829154       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750223        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639121        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612889        -1002.520    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.940     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.555     0.348
   2   3p1/2  1/2   1   3      -1.68422611         5199.965    -0.347
   2   3p3/2  3/2  -2   3      -1.63561270         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932352     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931152      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531671      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398075       180161.642     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924364       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889196       -10109.214    -0.331
   3   2p1/2 -1/2   1   5     -36.10883780       -52996.953     0.330
   3   2p3/2  1/2  -2   3     -35.58854074        10074.962     0.334
   3   2p1/2  1/2   1   3     -36.10918175        53029.950    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338471       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991029        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581666        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464034        -1260.244    -0.283
   3   3p1/2 -1/2   1   5      -2.07501424        -6260.849     0.282
   3   3p3/2  1/2  -2   4      -2.01350828         1148.102     0.381
   3   3p1/2  1/2   1   4      -2.07614968         6373.511    -0.381
   3   3p3/2  3/2  -2   3      -2.01241583         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358212     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355626      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046752      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757669       209116.959     0.998
                                                     16.040    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477530       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401734       -11764.221    -0.329
   4   2p1/2 -1/2   1   5     -40.73686464       -61848.985     0.328
   4   2p3/2  1/2  -2   3     -40.10326115        11693.803     0.336
   4   2p1/2  1/2   1   3     -40.73760420        61916.655    -0.335
   4   2p3/2  3/2  -2   3     -40.10250672        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206458       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526608        29935.816     1.000
                                                     -6.887     0.000

   4   3p3/2 -3/2  -2  14      -2.38500390        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266937        -1545.360    -0.253
   4   3p1/2 -1/2   1   5      -2.45742597        -7444.002     0.253
   4   3p3/2  1/2  -2   4      -2.38047281         1336.913     0.407
   4   3p1/2  1/2   1   4      -2.45963245         7653.997    -0.406
   4   3p3/2  3/2  -2   3      -2.37839236         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.602
                                      (S)             9.646
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300400       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092773        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856694     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855430      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400831       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213331        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655753        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824040         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610393     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609595      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184180      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231518       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587935       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600212       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641300       -53018.989     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.984     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624782        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400589       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522033        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511415        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550271        -1183.095    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.597     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.973     0.316
   7   3p1/2  1/2   1   3      -2.09707971         6313.491    -0.316
   7   3p3/2  3/2  -2   3      -2.03629488         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023328     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026855      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096789      -209130.639    -0.998
   8   2s1/2  1/2  -1   3     -48.06824051       209090.149     0.998
                                                    -40.489     0.000

   8   2p3/2 -3/2  -2   9     -40.11645377       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834162       -11641.705    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.444     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.536     0.325
   8   2p1/2  1/2   1   3     -40.75198440        61797.555    -0.324
   8   2p3/2  3/2  -2   3     -40.12215055        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412395       -29944.523    -1.000
   8   3s1/2  1/2  -1   3      -4.51117373        29962.157     1.000
                                                     17.634    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665545        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144077        -1244.529    -0.503
   8   3p1/2 -1/2   1   5      -2.47523907        -7755.291     0.503
   8   3p3/2  1/2  -2   4      -2.39685141         1774.458     0.123
   8   3p1/2  1/2   1   4      -2.46980302         7221.375    -0.123
   8   3p3/2  3/2  -2   3      -2.40322364         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.936
                                      (S)           -24.040
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466440
                  INT       -0.0330466440     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048876
                  INT       -0.0002048876     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055488
                  INT        0.0000055488     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949027
                  INT       -0.0190949027     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010352182
                  INT       -0.0010352182     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099757
                  INT       -0.0001099757     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377952
                  INT        0.0056377952     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041168148
                  INT       -0.0041168148     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737305
                  INT        0.0000737305     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814129
                  INT        0.0164814129     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040150735
                  INT       -0.0040150735     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156990
                  INT       -0.0000156990     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700841
                  INT       -0.0332700841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736755
                  INT       -0.0002736755     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796484
                  INT       -0.0523796484     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010564554
                  INT       -0.0010564554     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156309
                  INT        0.0000156309     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078173
                  INT       -0.0486078173     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718007
                  INT       -0.0001718007     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880946
                  INT       -0.0000880946     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345002419
                  INT       -0.0345002419     RAT   1.0000000000
 IT   8  spin     DNS        0.0061092459
                  INT        0.0061092459     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749902
                  INT       -0.0004749902     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999962
 <SCF>:     TOTDOSEF    28.9754007384  TOTDOSEFX   28.9754007384

 <CHRDNS>:  TOTNOS       8.9999999962  DQ          -0.0000000038
 <CHRDNS>:  TOTDOS      28.9754007384  TOTDOSX     28.9754007384


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8276  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8401   0.2448   0.07449 -0.00358    11.24 v+c  -12.70
 E_band         3.45142622 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188476 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320524616658     
 <SCF>:   QEL    21.895128510450817     
 <SCF>:   QEL    22.987733214763427     
 <SCF>:   QEL    24.065613020423680     
 <SCF>:   QEL    13.014624223461377     
 <SCF>:   QEL    21.939063768241031     
 <SCF>:   QEL    23.029491187147187     
 <SCF>:   QEL    24.109484439526302     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1354D-07     B =  2.2610D-07
     rms-error for type  2:  V =  3.2487D-07     B =  4.1440D-07
     rms-error for type  3:  V =  1.1777D-07     B =  1.4356D-06
     rms-error for type  4:  V =  1.5708D-07     B =  2.0725D-06
     rms-error for type  5:  V =  1.2956D-07     B =  4.3686D-07
     rms-error for type  6:  V =  2.4071D-08     B =  4.4349D-07
     rms-error for type  7:  V =  6.9707D-08     B =  3.3121D-07
     rms-error for type  8:  V =  1.6518D-07     B =  4.5253D-06
     iter. 208     average:  V =  3.2487D-07     B =  4.5253D-06

     execution time for last iteration        13.384 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 208 ERR 0.325E-06 0.453E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097245        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173032         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172088         3543.832     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    -355.61973691     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972893      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038055      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321291       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314046        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306804         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614077        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829151       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750225        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639118        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.941     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422609         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561273         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932346     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931146      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531664      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398078       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924358       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889192       -10109.213    -0.331
   3   2p1/2 -1/2   1   5     -36.10883779       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854073        10074.963     0.334
   3   2p1/2  1/2   1   3     -36.10918172        53029.949    -0.334
   3   2p3/2  3/2  -2   3     -35.58819000        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338459       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991041        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581655        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464031        -1260.239    -0.283
   3   3p1/2 -1/2   1   5      -2.07501428        -6260.854     0.282
   3   3p3/2  1/2  -2   4      -2.01350833         1148.106     0.381
   3   3p1/2  1/2   1   4      -2.07614963         6373.508    -0.381
   3   3p3/2  3/2  -2   3      -2.01241595         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358203     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355617      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046739      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757676       209116.958     0.998
                                                     16.038    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477519       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401728       -11764.219    -0.329
   4   2p1/2 -1/2   1   5     -40.73686462       -61848.988     0.328
   4   2p3/2  1/2  -2   3     -40.10326114        11693.806     0.336
   4   2p1/2  1/2   1   3     -40.73760414        61916.653    -0.335
   4   2p3/2  3/2  -2   3     -40.10250676        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206436       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526631        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500368        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266932        -1545.351    -0.253
   4   3p1/2 -1/2   1   5      -2.45742604        -7444.011     0.253
   4   3p3/2  1/2  -2   4      -2.38047291         1336.918     0.407
   4   3p1/2  1/2   1   4      -2.45963236         7653.992    -0.406
   4   3p3/2  3/2  -2   3      -2.37839259         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.601
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328484        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856691     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855428      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213332        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833080         -994.018    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660258         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824042         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610390     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609592      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587935       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624781        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400594       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522030        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511420        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550274        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.596     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.972     0.316
   7   3p1/2  1/2   1   3      -2.09707973         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629485         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023336     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026863      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096821      -209130.637    -0.998
   8   2s1/2  1/2  -1   3     -48.06824032       209090.151     0.998
                                                    -40.486     0.000

   8   2p3/2 -3/2  -2   9     -40.11645404       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834175       -11641.711    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.439     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.530     0.325
   8   2p1/2  1/2   1   3     -40.75198453        61797.561    -0.324
   8   2p3/2  3/2  -2   3     -40.12215042        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412459       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117317        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665607        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144109        -1244.537    -0.503
   8   3p1/2 -1/2   1   5      -2.47523881        -7755.283     0.503
   8   3p3/2  1/2  -2   4      -2.39685138         1774.427     0.123
   8   3p1/2  1/2   1   4      -2.46980313         7221.405    -0.123
   8   3p3/2  3/2  -2   3      -2.40322309         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.934
                                      (S)           -24.039
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466496
                  INT       -0.0330466496     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048734
                  INT       -0.0002048734     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055485
                  INT        0.0000055485     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948615
                  INT       -0.0190948615     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351482
                  INT       -0.0010351482     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099682
                  INT       -0.0001099682     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378039
                  INT        0.0056378039     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041165286
                  INT       -0.0041165286     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737252
                  INT        0.0000737252     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814193
                  INT        0.0164814193     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040147942
                  INT       -0.0040147942     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156980
                  INT       -0.0000156980     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700850
                  INT       -0.0332700850     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736566
                  INT       -0.0002736566     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796546
                  INT       -0.0523796546     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563820
                  INT       -0.0010563820     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156298
                  INT        0.0000156298     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078383
                  INT       -0.0486078383     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717882
                  INT       -0.0001717882     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880887
                  INT       -0.0000880887     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003265
                  INT       -0.0345003265     RAT   1.0000000000
 IT   8  spin     DNS        0.0061088199
                  INT        0.0061088199     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749585
                  INT       -0.0004749585     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000001116
 <SCF>:     TOTDOSEF    28.9753964929  TOTDOSEFX   28.9753964929

 <CHRDNS>:  TOTNOS       9.0000001116  DQ           0.0000001116
 <CHRDNS>:  TOTDOS      28.9753964929  TOTDOSX     28.9753964929


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142628 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188475 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320516153411     
 <SCF>:   QEL    21.895128519792458     
 <SCF>:   QEL    22.987733220279072     
 <SCF>:   QEL    24.065613028544735     
 <SCF>:   QEL    13.014624211981083     
 <SCF>:   QEL    21.939063761801386     
 <SCF>:   QEL    23.029491179302283     
 <SCF>:   QEL    24.109484463225858     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.0901D-07     B =  2.5053D-07
     rms-error for type  2:  V =  3.3473D-07     B =  4.0187D-07
     rms-error for type  3:  V =  1.2683D-07     B =  1.4125D-06
     rms-error for type  4:  V =  2.0622D-07     B =  2.1110D-06
     rms-error for type  5:  V =  1.2214D-07     B =  4.6435D-07
     rms-error for type  6:  V =  2.7361D-08     B =  4.3905D-07
     rms-error for type  7:  V =  7.0476D-08     B =  3.3137D-07
     rms-error for type  8:  V =  1.7340D-07     B =  4.4840D-06
     iter. 209     average:  V =  3.3473D-07     B =  4.4840D-06

     execution time for last iteration        13.358 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 209 ERR 0.335E-06 0.448E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097245        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405218        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173033         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406163         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172088         3543.832     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    -355.61973688     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972890      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038053      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321289       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314045        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606969       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306802         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614075        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829148       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750227        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639115        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396621        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586943          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422608         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561274         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.226
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932343     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931143      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531660      -180154.317    -0.998
   3   2s1/2  1/2  -1   3     -42.98398081       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924354       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889190       -10109.212    -0.331
   3   2p1/2 -1/2   1   5     -36.10883779       -52996.955     0.330
   3   2p3/2  1/2  -2   3     -35.58854073        10074.964     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.948    -0.334
   3   2p3/2  3/2  -2   3     -35.58819002        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338451       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991050        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581647        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464029        -1260.236    -0.283
   3   3p1/2 -1/2   1   5      -2.07501431        -6260.857     0.282
   3   3p3/2  1/2  -2   4      -2.01350837         1148.108     0.381
   3   3p1/2  1/2   1   4      -2.07614961         6373.506    -0.381
   3   3p3/2  3/2  -2   3      -2.01241604         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358199     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355614      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046732      -209100.920    -0.998
   4   2s1/2  1/2  -1   3     -48.04757682       209116.957     0.998
                                                     16.038    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477512       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401725       -11764.217    -0.329
   4   2p1/2 -1/2   1   5     -40.73686463       -61848.989     0.328
   4   2p3/2  1/2  -2   3     -40.10326115        11693.807     0.336
   4   2p1/2  1/2   1   3     -40.73760411        61916.651    -0.335
   4   2p3/2  3/2  -2   3     -40.10250680        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206420       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526648        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500353        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266928        -1545.345    -0.253
   4   3p1/2 -1/2   1   5      -2.45742608        -7444.017     0.253
   4   3p3/2  1/2  -2   4      -2.38047298         1336.922     0.407
   4   3p1/2  1/2   1   4      -2.45963230         7653.988    -0.406
   4   3p3/2  3/2  -2   3      -2.37839275         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.601
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299734      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300402       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998199       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998493        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328484        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092942         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093026         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135211       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399618        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213333        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833080         -994.018    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660259         5204.137    -0.336
   6   3p3/2  3/2  -2   3      -1.65824042         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609590      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184182      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231515       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600212       -10086.008    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.470    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400597       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522028        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511423        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550275        -1183.097    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.595     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.971     0.316
   7   3p1/2  1/2   1   3      -2.09707975         6313.493    -0.316
   7   3p3/2  3/2  -2   3      -2.03629483         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023341     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026868      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096843      -209130.636    -0.998
   8   2s1/2  1/2  -1   3     -48.06824019       209090.152     0.998
                                                    -40.484     0.000

   8   2p3/2 -3/2  -2   9     -40.11645423       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834185       -11641.715    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.435     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.526     0.325
   8   2p1/2  1/2   1   3     -40.75198462        61797.565    -0.324
   8   2p3/2  3/2  -2   3     -40.12215033        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412503       -29944.525    -1.000
   8   3s1/2  1/2  -1   3      -4.51117278        29962.156     1.000
                                                     17.632    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665650        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144132        -1244.543    -0.503
   8   3p1/2 -1/2   1   5      -2.47523863        -7755.277     0.503
   8   3p3/2  1/2  -2   4      -2.39685135         1774.406     0.123
   8   3p1/2  1/2   1   4      -2.46980320         7221.427    -0.123
   8   3p3/2  3/2  -2   3      -2.40322271         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.933
                                      (S)           -24.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466524
                  INT       -0.0330466524     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048635
                  INT       -0.0002048635     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055482
                  INT        0.0000055482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948386
                  INT       -0.0190948386     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010350987
                  INT       -0.0010350987     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099630
                  INT       -0.0001099630     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378091
                  INT        0.0056378091     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041163300
                  INT       -0.0041163300     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737216
                  INT        0.0000737216     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814271
                  INT        0.0164814271     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040146007
                  INT       -0.0040146007     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156974
                  INT       -0.0000156974     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700851
                  INT       -0.0332700851     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736435
                  INT       -0.0002736435     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796571
                  INT       -0.0523796571     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563312
                  INT       -0.0010563312     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156291
                  INT        0.0000156291     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078494
                  INT       -0.0486078494     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717798
                  INT       -0.0001717798     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880845
                  INT       -0.0000880845     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003808
                  INT       -0.0345003808     RAT   1.0000000000
 IT   8  spin     DNS        0.0061085243
                  INT        0.0061085243     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749365
                  INT       -0.0004749365     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000781
 <SCF>:     TOTDOSEF    28.9753949895  TOTDOSEFX   28.9753949895

 <CHRDNS>:  TOTNOS       9.0000000781  DQ           0.0000000781
 <CHRDNS>:  TOTDOS      28.9753949895  TOTDOSX     28.9753949895


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8174  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8229   0.2406   0.07482 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142633 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320511285633     
 <SCF>:   QEL    21.895128522363780     
 <SCF>:   QEL    22.987733219262530     
 <SCF>:   QEL    24.065613031738977     
 <SCF>:   QEL    13.014624206630192     
 <SCF>:   QEL    21.939063758577070     
 <SCF>:   QEL    23.029491175160391     
 <SCF>:   QEL    24.109484481633373     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.3070D-07     B =  2.6458D-07
     rms-error for type  2:  V =  3.6233D-07     B =  3.9577D-07
     rms-error for type  3:  V =  1.4408D-07     B =  1.3999D-06
     rms-error for type  4:  V =  2.2300D-07     B =  2.1334D-06
     rms-error for type  5:  V =  1.3134D-07     B =  4.8056D-07
     rms-error for type  6:  V =  3.3005D-08     B =  4.3645D-07
     rms-error for type  7:  V =  7.3358D-08     B =  3.3141D-07
     rms-error for type  8:  V =  1.8674D-07     B =  4.4617D-06
     iter. 210     average:  V =  3.6233D-07     B =  4.4617D-06

     execution time for last iteration        13.396 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 210 ERR 0.362E-06 0.446E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099647       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097245        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405217        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173032         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172088         3543.832     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    -355.61973689     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972891      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038054      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321290       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314045        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614076        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829151       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750225        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639117        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.519    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422609         5199.964    -0.347
   2   3p3/2  3/2  -2   3      -1.63561273         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932343     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931143      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531663      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398078       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924356       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.213    -0.331
   3   2p1/2 -1/2   1   5     -36.10883778       -52996.954     0.330
   3   2p3/2  1/2  -2   3     -35.58854072        10074.963     0.334
   3   2p1/2  1/2   1   3     -36.10918171        53029.949    -0.334
   3   2p3/2  3/2  -2   3     -35.58818999        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338459       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991042        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581654        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464031        -1260.239    -0.283
   3   3p1/2 -1/2   1   5      -2.07501428        -6260.854     0.282
   3   3p3/2  1/2  -2   4      -2.01350833         1148.106     0.381
   3   3p1/2  1/2   1   4      -2.07614963         6373.508    -0.381
   3   3p3/2  3/2  -2   3      -2.01241596         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358199     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355614      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046738      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757675       209116.958     0.998
                                                     16.038    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477517       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401726       -11764.219    -0.329
   4   2p1/2 -1/2   1   5     -40.73686461       -61848.988     0.328
   4   2p3/2  1/2  -2   3     -40.10326113        11693.806     0.336
   4   2p1/2  1/2   1   3     -40.73760412        61916.652    -0.335
   4   2p3/2  3/2  -2   3     -40.10250675        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206435       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526632        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500367        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266931        -1545.350    -0.253
   4   3p1/2 -1/2   1   5      -2.45742604        -7444.012     0.253
   4   3p3/2  1/2  -2   4      -2.38047292         1336.919     0.407
   4   3p1/2  1/2   1   4      -2.45963236         7653.992    -0.406
   4   3p3/2  3/2  -2   3      -2.37839260         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.601
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299733      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092857        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328483        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856691     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213332        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833080         -994.018    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828556          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660259         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824042         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610389     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609591      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587935       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400594       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522030        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511420        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550274        -1183.096    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.596     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.972     0.316
   7   3p1/2  1/2   1   3      -2.09707974         6313.492    -0.316
   7   3p3/2  3/2  -2   3      -2.03629485         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023337     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026864      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096823      -209130.637    -0.998
   8   2s1/2  1/2  -1   3     -48.06824031       209090.151     0.998
                                                    -40.486     0.000

   8   2p3/2 -3/2  -2   9     -40.11645405       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834176       -11641.711    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.438     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.530     0.325
   8   2p1/2  1/2   1   3     -40.75198454        61797.561    -0.324
   8   2p3/2  3/2  -2   3     -40.12215042        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412462       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117314        29962.157     1.000
                                                     17.633    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665610        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144111        -1244.537    -0.503
   8   3p1/2 -1/2   1   5      -2.47523880        -7755.282     0.503
   8   3p3/2  1/2  -2   4      -2.39685137         1774.426     0.123
   8   3p1/2  1/2   1   4      -2.46980313         7221.407    -0.123
   8   3p3/2  3/2  -2   3      -2.40322307         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.934
                                      (S)           -24.039
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466481
                  INT       -0.0330466481     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048728
                  INT       -0.0002048728     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055484
                  INT        0.0000055484     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948690
                  INT       -0.0190948690     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351434
                  INT       -0.0010351434     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099679
                  INT       -0.0001099679     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378030
                  INT        0.0056378030     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041165151
                  INT       -0.0041165151     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737250
                  INT        0.0000737250     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814251
                  INT        0.0164814251     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040147817
                  INT       -0.0040147817     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156980
                  INT       -0.0000156980     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700841
                  INT       -0.0332700841     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736557
                  INT       -0.0002736557     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796519
                  INT       -0.0523796519     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563787
                  INT       -0.0010563787     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156298
                  INT        0.0000156298     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078337
                  INT       -0.0486078337     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717878
                  INT       -0.0001717878     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880883
                  INT       -0.0000880883     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003234
                  INT       -0.0345003234     RAT   1.0000000000
 IT   8  spin     DNS        0.0061088001
                  INT        0.0061088001     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749570
                  INT       -0.0004749570     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999313
 <SCF>:     TOTDOSEF    28.9753985903  TOTDOSEFX   28.9753985903

 <CHRDNS>:  TOTNOS       8.9999999313  DQ          -0.0000000687
 <CHRDNS>:  TOTDOS      28.9753985903  TOTDOSX     28.9753985903


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031680 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142629 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188474 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320516093254     
 <SCF>:   QEL    21.895128508756482     
 <SCF>:   QEL    22.987733213937872     
 <SCF>:   QEL    24.065613033079423     
 <SCF>:   QEL    13.014624207813311     
 <SCF>:   QEL    21.939063759257948     
 <SCF>:   QEL    23.029491180791755     
 <SCF>:   QEL    24.109484470932994     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.2093D-07     B =  2.5621D-07
     rms-error for type  2:  V =  4.5921D-07     B =  3.9822D-07
     rms-error for type  3:  V =  1.5602D-07     B =  1.4068D-06
     rms-error for type  4:  V =  2.6254D-07     B =  2.1187D-06
     rms-error for type  5:  V =  1.2268D-07     B =  4.6969D-07
     rms-error for type  6:  V =  3.8036D-08     B =  4.3822D-07
     rms-error for type  7:  V =  8.2363D-08     B =  3.3165D-07
     rms-error for type  8:  V =  1.9089D-07     B =  4.4738D-06
     iter. 211     average:  V =  4.5921D-07     B =  4.4738D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 211 ERR 0.459E-06 0.447E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097245        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405218        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173032         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172088         3543.832     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    -355.61973689     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972891      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038054      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321290       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314045        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606970       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306803         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614076        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829150       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750226        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639117        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422609         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561273         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932343     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931143      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531662      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398079       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924356       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889191       -10109.213    -0.331
   3   2p1/2 -1/2   1   5     -36.10883778       -52996.955     0.330
   3   2p3/2  1/2  -2   3     -35.58854072        10074.963     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.949    -0.334
   3   2p3/2  3/2  -2   3     -35.58819000        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338456       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991045        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581652        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464031        -1260.238    -0.283
   3   3p1/2 -1/2   1   5      -2.07501429        -6260.855     0.282
   3   3p3/2  1/2  -2   4      -2.01350834         1148.107     0.381
   3   3p1/2  1/2   1   4      -2.07614962         6373.507    -0.381
   3   3p3/2  3/2  -2   3      -2.01241598         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.249
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358199     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355614      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046736      -209100.919    -0.998
   4   2s1/2  1/2  -1   3     -48.04757677       209116.958     0.998
                                                     16.038    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477515       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401726       -11764.218    -0.329
   4   2p1/2 -1/2   1   5     -40.73686462       -61848.988     0.328
   4   2p3/2  1/2  -2   3     -40.10326113        11693.806     0.336
   4   2p1/2  1/2   1   3     -40.73760412        61916.652    -0.335
   4   2p3/2  3/2  -2   3     -40.10250676        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206430       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526637        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500363        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266930        -1545.349    -0.253
   4   3p1/2 -1/2   1   5      -2.45742605        -7444.013     0.253
   4   3p3/2  1/2  -2   4      -2.38047294         1336.920     0.407
   4   3p1/2  1/2   1   4      -2.45963234         7653.991    -0.406
   4   3p3/2  3/2  -2   3      -2.37839265         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.601
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299734      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998198       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998492        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328484        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092941         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093025         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855427      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213332        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833080         -994.018    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660259         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824042         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609591      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184181      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231516       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587935       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.007    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.469    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400595       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522029        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511421        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550274        -1183.097    -0.350
   7   3p1/2 -1/2   1   5      -2.09747465        -6352.596     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.972     0.316
   7   3p1/2  1/2   1   3      -2.09707974         6313.493    -0.316
   7   3p3/2  3/2  -2   3      -2.03629484         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023338     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026865      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096829      -209130.637    -0.998
   8   2s1/2  1/2  -1   3     -48.06824027       209090.151     0.998
                                                    -40.486     0.000

   8   2p3/2 -3/2  -2   9     -40.11645411       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834179       -11641.713    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.437     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.528     0.325
   8   2p1/2  1/2   1   3     -40.75198456        61797.563    -0.324
   8   2p3/2  3/2  -2   3     -40.12215039        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412475       -29944.524    -1.000
   8   3s1/2  1/2  -1   3      -4.51117303        29962.157     1.000
                                                     17.632    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665623        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144118        -1244.539    -0.503
   8   3p1/2 -1/2   1   5      -2.47523874        -7755.281     0.503
   8   3p3/2  1/2  -2   4      -2.39685137         1774.420     0.123
   8   3p1/2  1/2   1   4      -2.46980315         7221.413    -0.123
   8   3p3/2  3/2  -2   3      -2.40322295         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.934
                                      (S)           -24.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466498
                  INT       -0.0330466498     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048699
                  INT       -0.0002048699     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055484
                  INT        0.0000055484     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948577
                  INT       -0.0190948577     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351297
                  INT       -0.0010351297     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099664
                  INT       -0.0001099664     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378051
                  INT        0.0056378051     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041164571
                  INT       -0.0041164571     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737239
                  INT        0.0000737239     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814245
                  INT        0.0164814245     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040147248
                  INT       -0.0040147248     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156978
                  INT       -0.0000156978     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700846
                  INT       -0.0332700846     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736519
                  INT       -0.0002736519     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523796542
                  INT       -0.0523796542     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563638
                  INT       -0.0010563638     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156295
                  INT        0.0000156295     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078398
                  INT       -0.0486078398     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717853
                  INT       -0.0001717853     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880871
                  INT       -0.0000880871     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003428
                  INT       -0.0345003428     RAT   1.0000000000
 IT   8  spin     DNS        0.0061087136
                  INT        0.0061087136     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749506
                  INT       -0.0004749506     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000147
 <SCF>:     TOTDOSEF    28.9753969854  TOTDOSEFX   28.9753969854

 <CHRDNS>:  TOTNOS       9.0000000147  DQ           0.0000000147
 <CHRDNS>:  TOTDOS      28.9753969854  TOTDOSX     28.9753969854


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8175  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222504 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8230   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142630 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188474 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320515051471     
 <SCF>:   QEL    21.895128511709991     
 <SCF>:   QEL    22.987733214384562     
 <SCF>:   QEL    24.065613032601895     
 <SCF>:   QEL    13.014624208525364     
 <SCF>:   QEL    21.939063758076276     
 <SCF>:   QEL    23.029491180356292     
 <SCF>:   QEL    24.109484474835714     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.2978D-07     B =  2.5816D-07
     rms-error for type  2:  V =  4.4387D-07     B =  3.9786D-07
     rms-error for type  3:  V =  1.5621D-07     B =  1.4053D-06
     rms-error for type  4:  V =  2.4901D-07     B =  2.1224D-06
     rms-error for type  5:  V =  1.2312D-07     B =  4.7247D-07
     rms-error for type  6:  V =  3.9896D-08     B =  4.3779D-07
     rms-error for type  7:  V =  9.3189D-08     B =  3.3154D-07
     rms-error for type  8:  V =  1.8759D-07     B =  4.4712D-06
     iter. 212     average:  V =  4.4387D-07     B =  4.4712D-06

     execution time for last iteration        13.381 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 212 ERR 0.444E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931648     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752902
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722319      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720141       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099648       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097245        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174922        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173977        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405218        -6004.246     0.332
   1   2p3/2  1/2  -2   3      -3.96173032         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406162         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172088         3543.832     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    -355.61973688     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972890      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038053      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.445    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321289       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314045        -8619.201    -0.332
   2   2p1/2 -1/2   1   5     -31.68606969       -45064.529     0.331
   2   2p3/2  1/2  -2   3     -31.26306802         8611.787     0.333
   2   2p1/2  1/2   1   3     -31.68614075        45071.695    -0.332
   2   2p3/2  3/2  -2   3     -31.26299562        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829149       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750227        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639116        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612887        -1002.518    -0.319
   2   3p1/2 -1/2   1   5      -1.68396620        -5172.942     0.319
   2   3p3/2  1/2  -2   3      -1.63586942          975.556     0.348
   2   3p1/2  1/2   1   3      -1.68422608         5199.963    -0.347
   2   3p3/2  3/2  -2   3      -1.63561274         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932342     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931142      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531660      -180154.317    -0.998
   3   2s1/2  1/2  -1   3     -42.98398080       180161.641     0.998
                                                      7.325    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924354       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889190       -10109.213    -0.331
   3   2p1/2 -1/2   1   5     -36.10883778       -52996.955     0.330
   3   2p3/2  1/2  -2   3     -35.58854072        10074.963     0.334
   3   2p1/2  1/2   1   3     -36.10918170        53029.949    -0.334
   3   2p3/2  3/2  -2   3     -35.58819001        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338452       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991049        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581648        -3599.243    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464030        -1260.237    -0.283
   3   3p1/2 -1/2   1   5      -2.07501431        -6260.857     0.282
   3   3p3/2  1/2  -2   4      -2.01350836         1148.108     0.381
   3   3p1/2  1/2   1   4      -2.07614961         6373.506    -0.381
   3   3p3/2  3/2  -2   3      -2.01241603         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.220
                                      (S)             5.248
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358198     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355613      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046732      -209100.920    -0.998
   4   2s1/2  1/2  -1   3     -48.04757680       209116.957     0.998
                                                     16.038    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477512       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401725       -11764.217    -0.329
   4   2p1/2 -1/2   1   5     -40.73686462       -61848.989     0.328
   4   2p3/2  1/2  -2   3     -40.10326114        11693.807     0.336
   4   2p1/2  1/2   1   3     -40.73760411        61916.651    -0.335
   4   2p3/2  3/2  -2   3     -40.10250679        35187.834     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206423       -29942.702    -1.000
   4   3s1/2  1/2  -1   3      -4.48526645        29935.816     1.000
                                                     -6.886     0.000

   4   3p3/2 -3/2  -2  14      -2.38500356        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266929        -1545.346    -0.253
   4   3p1/2 -1/2   1   5      -2.45742607        -7444.016     0.253
   4   3p3/2  1/2  -2   4      -2.38047297         1336.922     0.407
   4   3p1/2  1/2   1   4      -2.45963231         7653.989    -0.406
   4   3p3/2  3/2  -2   3      -2.37839273         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.601
                                      (S)             9.645
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299734      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300401       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998199       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998493        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092774        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092858        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328484        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092942         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328398         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093026         3547.256     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    -355.64856690     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855426      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139146      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135210       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697280       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398405         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698481        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397192        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213333        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833080         -994.018    -0.331
   6   3p1/2 -1/2   1   5      -1.70655754        -5199.484     0.331
   6   3p3/2  1/2  -2   3      -1.65828557          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660259         5204.137    -0.336
   6   3p3/2  3/2  -2   3      -1.65824042         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610388     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609590      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184182      -180159.405    -0.998
   7   2s1/2  1/2  -1   3     -43.01231515       180156.751     0.998
                                                     -2.654     0.000

   7   2p3/2 -3/2  -2   9     -35.61587936       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600211       -10086.008    -0.333
   7   2p1/2 -1/2   1   5     -36.13641298       -53018.988     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.983     0.332
   7   2p1/2  1/2   1   3     -36.13629283        53007.470    -0.331
   7   2p3/2  3/2  -2   3     -35.61624780        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400597       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522028        25416.162     1.000
                                                      0.925    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511423        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550275        -1183.097    -0.350
   7   3p1/2 -1/2   1   5      -2.09747464        -6352.595     0.350
   7   3p3/2  1/2  -2   3      -2.03589622         1221.971     0.316
   7   3p1/2  1/2   1   3      -2.09707975         6313.493    -0.316
   7   3p3/2  3/2  -2   3      -2.03629483         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023340     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026867      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096839      -209130.637    -0.998
   8   2s1/2  1/2  -1   3     -48.06824021       209090.152     0.998
                                                    -40.485     0.000

   8   2p3/2 -3/2  -2   9     -40.11645419       -35190.275    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834183       -11641.715    -0.340
   8   2p1/2 -1/2   1   5     -40.75384123       -61967.435     0.339
   8   2p3/2  1/2  -2   3     -40.12024048        11818.526     0.325
   8   2p1/2  1/2   1   3     -40.75198460        61797.565    -0.324
   8   2p3/2  3/2  -2   3     -40.12215034        35183.437     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412496       -29944.525    -1.000
   8   3s1/2  1/2  -1   3      -4.51117284        29962.157     1.000
                                                     17.632    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665643        -4286.058    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144128        -1244.542    -0.503
   8   3p1/2 -1/2   1   5      -2.47523866        -7755.278     0.503
   8   3p3/2  1/2  -2   4      -2.39685135         1774.410     0.123
   8   3p1/2  1/2   1   4      -2.46980319         7221.423    -0.123
   8   3p3/2  3/2  -2   3      -2.40322277         4290.046     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.933
                                      (S)           -24.038
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001554


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466514
                  INT       -0.0330466514     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002048652
                  INT       -0.0002048652     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055482
                  INT        0.0000055482     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190948456
                  INT       -0.0190948456     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010351063
                  INT       -0.0010351063     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099639
                  INT       -0.0001099639     RAT   1.0000000000
 IT   3  charge   DNS        0.0056378077
                  INT        0.0056378077     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041163624
                  INT       -0.0041163624     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737222
                  INT        0.0000737222     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814274
                  INT        0.0164814274     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040146324
                  INT       -0.0040146324     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000156975
                  INT       -0.0000156975     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700848
                  INT       -0.0332700848     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002736457
                  INT       -0.0002736457     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005147
                  INT        0.0000005147     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796558
                  INT       -0.0523796558     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010563396
                  INT       -0.0010563396     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156292
                  INT        0.0000156292     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486078459
                  INT       -0.0486078459     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001717813
                  INT       -0.0001717813     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000880852
                  INT       -0.0000880852     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345003697
                  INT       -0.0345003697     RAT   1.0000000000
 IT   8  spin     DNS        0.0061085725
                  INT        0.0061085725     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004749401
                  INT       -0.0004749401     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000247
 <SCF>:     TOTDOSEF    28.9753959144  TOTDOSEFX   28.9753959144

 <CHRDNS>:  TOTNOS       9.0000000247  DQ           0.0000000247
 <CHRDNS>:  TOTDOS      28.9753959144  TOTDOSX     28.9753959144


 *******************************************************************************

 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    0.69989031


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638608 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8174  -0.0130   0.04042 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8275  -0.0137   0.04030 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9808   4.9877   -0.3530  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.64
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01751  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8618   6.0656    0.2760  -0.0995  -0.01748  0.00082    -7.47 v+c    2.13
 E_band         3.50521596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222503 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2761  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2933  -0.0050  -0.01325  0.00009    -0.67 v+c   -0.38
 E_band         2.15843614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5202   0.0182  -0.01769 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5396   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031678 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8229   0.2406   0.07483 -0.00356    -2.38 cor  -23.93
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8400   0.2448   0.07448 -0.00358    11.23 v+c  -12.70
 E_band         3.45142633 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00060
 E_band         4.88188474 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320513646175     
 <SCF>:   QEL    21.895128510663319     
 <SCF>:   QEL    22.987733213958169     
 <SCF>:   QEL    24.065613035619524     
 <SCF>:   QEL    13.014624208348589     
 <SCF>:   QEL    21.939063756163531     
 <SCF>:   QEL    23.029491176929220     
 <SCF>:   QEL    24.109484482736683     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4133D-07     B =  2.6262D-07
     rms-error for type  2:  V =  4.9093D-07     B =  3.9635D-07
     rms-error for type  3:  V =  1.6793D-07     B =  1.4017D-06
     rms-error for type  4:  V =  2.6317D-07     B =  2.1298D-06
     rms-error for type  5:  V =  1.3163D-07     B =  4.7796D-07
     rms-error for type  6:  V =  3.9806D-08     B =  4.3696D-07
     rms-error for type  7:  V =  8.2186D-08     B =  3.3143D-07
     rms-error for type  8:  V =  1.9121D-07     B =  4.4651D-06
     iter. 213     average:  V =  4.9093D-07     B =  4.4651D-06

     execution time for last iteration        13.368 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 213 ERR 0.491E-06 0.447E-05 EF  0.69989 -0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035705     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722318      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720139       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099646       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097243        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174920        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173975        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173030         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172086         3543.832     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    -355.61973696     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972898      1761355.571     0.992
                                                      0.037    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038060      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010914       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321296       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314050        -8619.202    -0.332
   2   2p1/2 -1/2   1   5     -31.68606973       -45064.528     0.331
   2   2p3/2  1/2  -2   3     -31.26306806         8611.786     0.333
   2   2p1/2  1/2   1   3     -31.68614080        45071.696    -0.332
   2   2p3/2  3/2  -2   3     -31.26299564        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829161       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750218        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639128        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612892        -1002.522    -0.319
   2   3p1/2 -1/2   1   5      -1.68396619        -5172.938     0.319
   2   3p3/2  1/2  -2   3      -1.63586941          975.553     0.348
   2   3p1/2  1/2   1   3      -1.68422614         5199.967    -0.347
   2   3p3/2  3/2  -2   3      -1.63561265         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000588

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932349     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931149      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531678      -180154.316    -0.998
   3   2s1/2  1/2  -1   3     -42.98398063       180161.642     0.998
                                                      7.327    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924369       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889196       -10109.217    -0.331
   3   2p1/2 -1/2   1   5     -36.10883775       -52996.951     0.330
   3   2p3/2  1/2  -2   3     -35.58854069        10074.959     0.334
   3   2p1/2  1/2   1   3     -36.10918175        53029.953    -0.334
   3   2p3/2  3/2  -2   3     -35.58818988        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338496       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92991002        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581690        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464040        -1260.254    -0.283
   3   3p1/2 -1/2   1   5      -2.07501416        -6260.840     0.282
   3   3p3/2  1/2  -2   4      -2.01350818         1148.096     0.381
   3   3p1/2  1/2   1   4      -2.07614976         6373.518    -0.381
   3   3p3/2  3/2  -2   3      -2.01241557         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358207     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355621      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046769      -209100.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04757645       209116.960     0.998
                                                     16.042    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477542       -35185.127    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401735       -11764.226    -0.329
   4   2p1/2 -1/2   1   5     -40.73686454       -61848.981     0.328
   4   2p3/2  1/2  -2   3     -40.10326106        11693.798     0.336
   4   2p1/2  1/2   1   3     -40.73760421        61916.660    -0.335
   4   2p3/2  3/2  -2   3     -40.10250652        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206505       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526558        29935.815     1.000
                                                     -6.888     0.000

   4   3p3/2 -3/2  -2  14      -2.38500436        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266948        -1545.378    -0.253
   4   3p1/2 -1/2   1   5      -2.45742584        -7443.983     0.253
   4   3p3/2  1/2  -2   4      -2.38047261         1336.902     0.407
   4   3p1/2  1/2   1   4      -2.45963262         7654.009    -0.406
   4   3p3/2  3/2  -2   3      -2.37839188         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.604
                                      (S)             9.647
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299731      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300399       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998197       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998491        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092856        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328482        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092940         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093024         3547.256     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    -355.64856693     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855429      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135209       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.409     0.332
   6   2p3/2  1/2  -2   3     -31.29398404         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397191        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213329        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833079         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655752        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.328     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824039         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610392     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609593      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184175      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231520       180156.751     0.998
                                                     -2.655     0.000

   7   2p3/2 -3/2  -2   9     -35.61587931       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600209       -10086.006    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.990     0.332
   7   2p3/2  1/2  -2   3     -35.61612494        10097.985     0.332
   7   2p1/2  1/2   1   3     -36.13629281        53007.468    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400579       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522040        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511406        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550267        -1183.093    -0.350
   7   3p1/2 -1/2   1   5      -2.09747467        -6352.600     0.350
   7   3p3/2  1/2  -2   3      -2.03589624         1221.976     0.316
   7   3p1/2  1/2   1   3      -2.09707967         6313.488    -0.316
   7   3p3/2  3/2  -2   3      -2.03629495         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023317     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026845      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096724      -209130.642    -0.998
   8   2s1/2  1/2  -1   3     -48.06824093       209090.146     0.998
                                                    -40.495     0.000

   8   2p3/2 -3/2  -2   9     -40.11645324       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834136       -11641.692    -0.340
   8   2p1/2 -1/2   1   5     -40.75384126       -61967.456     0.339
   8   2p3/2  1/2  -2   3     -40.12024050        11818.550     0.325
   8   2p1/2  1/2   1   3     -40.75198415        61797.542    -0.324
   8   2p3/2  3/2  -2   3     -40.12215086        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412263       -29944.522    -1.000
   8   3s1/2  1/2  -1   3      -4.51117490        29962.158     1.000
                                                     17.636    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665418        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39144009        -1244.512    -0.503
   8   3p1/2 -1/2   1   5      -2.47523961        -7755.308     0.503
   8   3p3/2  1/2  -2   4      -2.39685149         1774.520     0.123
   8   3p1/2  1/2   1   4      -2.46980280         7221.312    -0.123
   8   3p3/2  3/2  -2   3      -2.40322478         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.939
                                      (S)           -24.044
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466316
                  INT       -0.0330466316     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049170
                  INT       -0.0002049170     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055496
                  INT        0.0000055496     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190949904
                  INT       -0.0190949904     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010353622
                  INT       -0.0010353622     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001099913
                  INT       -0.0001099913     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377774
                  INT        0.0056377774     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041174070
                  INT       -0.0041174070     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737414
                  INT        0.0000737414     RAT   1.0000000000
 IT   4  charge   DNS        0.0164814016
                  INT        0.0164814016     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040156519
                  INT       -0.0040156519     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157009
                  INT       -0.0000157009     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700818
                  INT       -0.0332700818     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737144
                  INT       -0.0002737144     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005148
                  INT        0.0000005148     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523796346
                  INT       -0.0523796346     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010566068
                  INT       -0.0010566068     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156331
                  INT        0.0000156331     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077724
                  INT       -0.0486077724     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718249
                  INT       -0.0001718249     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881070
                  INT       -0.0000881070     RAT   1.0000000000
 IT   8  charge   DNS       -0.0345000651
                  INT       -0.0345000651     RAT   1.0000000000
 IT   8  spin     DNS        0.0061101285
                  INT        0.0061101285     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750557
                  INT       -0.0004750557     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997037
 <SCF>:     TOTDOSEF    28.9754102094  TOTDOSEFX   28.9754102094

 <CHRDNS>:  TOTNOS       8.9999997037  DQ          -0.0000002963
 <CHRDNS>:  TOTDOS      28.9754102094  TOTDOSX     28.9754102094


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000030 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.83 v+c   -1.83
 E_band         1.28638614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8177  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8277  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561881 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3550  -0.0540   0.01331  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0560   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.17 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0964  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521595 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.38
 E_band         1.26222507 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5397   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.04
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8231   0.2407   0.07484 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8402   0.2448   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142606 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320534479477     
 <SCF>:   QEL    21.895128491624590     
 <SCF>:   QEL    22.987733216937290     
 <SCF>:   QEL    24.065613023224454     
 <SCF>:   QEL    13.014624214989245     
 <SCF>:   QEL    21.939063777145712     
 <SCF>:   QEL    23.029491196770131     
 <SCF>:   QEL    24.109484393589010     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.3431D-08     B =  2.1811D-07
     rms-error for type  2:  V =  3.8876D-07     B =  4.1191D-07
     rms-error for type  3:  V =  9.4990D-08     B =  1.4384D-06
     rms-error for type  4:  V =  2.8660D-07     B =  2.0528D-06
     rms-error for type  5:  V =  1.5766D-07     B =  4.2098D-07
     rms-error for type  6:  V =  1.8809D-08     B =  4.4582D-07
     rms-error for type  7:  V =  3.6379D-08     B =  3.3348D-07
     rms-error for type  8:  V =  1.5287D-07     B =  4.5281D-06
     iter. 214     average:  V =  3.8876D-07     B =  4.5281D-06

     execution time for last iteration        13.365 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 214 ERR 0.389E-06 0.453E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737233
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616064     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220251     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064604     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752901
          Cr     8  24   2  p  3/2     -40.119302     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502649     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394939     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722317      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720138       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099645       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097242        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174919        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173974        -1182.145    -0.332
   1   2p1/2 -1/2   1   5      -3.99405215        -6004.245     0.332
   1   2p3/2  1/2  -2   3      -3.96173029         1180.412     0.334
   1   2p1/2  1/2   1   3      -3.99406160         6005.977    -0.334
   1   2p3/2  3/2  -2   3      -3.96172085         3543.832     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    -355.61973696     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972898      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038062      -154129.190    -0.999
   2   2s1/2  1/2  -1   3     -38.13010913       154130.635     0.999
                                                      1.446    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321298       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314050        -8619.203    -0.332
   2   2p1/2 -1/2   1   5     -31.68606973       -45064.528     0.331
   2   2p3/2  1/2  -2   3     -31.26306806         8611.786     0.333
   2   2p1/2  1/2   1   3     -31.68614081        45071.697    -0.332
   2   2p3/2  3/2  -2   3     -31.26299563        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829166       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750215        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639133        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612894        -1002.523    -0.319
   2   3p1/2 -1/2   1   5      -1.68396619        -5172.937     0.319
   2   3p3/2  1/2  -2   3      -1.63586940          975.551     0.348
   2   3p1/2  1/2   1   3      -1.68422616         5199.968    -0.347
   2   3p3/2  3/2  -2   3      -1.63561263         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.227
                                      (S)             1.236
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000589

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932347     -2023733.191    -0.991
   3   1s1/2  1/2  -1   2    -392.02931146      2023733.384     0.991
                                                      0.193    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531683      -180154.315    -0.998
   3   2s1/2  1/2  -1   3     -42.98398056       180161.643     0.998
                                                      7.327    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924372       -30275.492    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889196       -10109.219    -0.331
   3   2p1/2 -1/2   1   5     -36.10883772       -52996.949     0.330
   3   2p3/2  1/2  -2   3     -35.58854066        10074.957     0.334
   3   2p1/2  1/2   1   3     -36.10918176        53029.954    -0.334
   3   2p3/2  3/2  -2   3     -35.58818982        30276.731     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338511       -25388.177    -1.000
   3   3s1/2  1/2  -1   3      -3.92990985        25385.907     1.000
                                                     -2.270     0.000

   3   3p3/2 -3/2  -2  14      -2.01581706        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464044        -1260.260    -0.283
   3   3p1/2 -1/2   1   5      -2.07501411        -6260.833     0.282
   3   3p3/2  1/2  -2   4      -2.01350811         1148.091     0.381
   3   3p1/2  1/2   1   4      -2.07614982         6373.523    -0.381
   3   3p3/2  3/2  -2   3      -2.01241540         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.221
                                      (S)             5.250
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001036

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358204     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355618      2312159.528     0.990
                                                      0.493    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046780      -209100.917    -0.998
   4   2s1/2  1/2  -1   3     -48.04757629       209116.960     0.998
                                                     16.043    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477550       -35185.126    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401737       -11764.229    -0.329
   4   2p1/2 -1/2   1   5     -40.73686449       -61848.977     0.328
   4   2p3/2  1/2  -2   3     -40.10326100        11693.795     0.336
   4   2p1/2  1/2   1   3     -40.73760423        61916.663    -0.335
   4   2p3/2  3/2  -2   3     -40.10250639        35187.835     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206536       -29942.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48526526        29935.815     1.000
                                                     -6.888     0.000

   4   3p3/2 -3/2  -2  14      -2.38500466        -4285.025    -1.000
   4   3p3/2 -1/2  -2   4      -2.38266955        -1545.390    -0.253
   4   3p1/2 -1/2   1   5      -2.45742576        -7443.971     0.253
   4   3p3/2  1/2  -2   4      -2.38047248         1336.895     0.407
   4   3p1/2  1/2   1   4      -2.45963274         7654.016    -0.406
   4   3p3/2  3/2  -2   3      -2.37839157         4283.474     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.604
                                      (S)             9.648
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000802

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299731      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300399       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998196       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998490        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092772        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092855        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328481        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092939         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328396         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093023         3547.256     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    -355.64856692     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855428      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139145      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135208       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400830       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399617        -8615.909    -0.333
   6   2p1/2 -1/2   1   5     -31.71697279       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398403         8614.665     0.333
   6   2p1/2  1/2   1   3     -31.71698480        45067.628    -0.332
   6   2p3/2  3/2  -2   2     -31.29397190        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213328        21258.634     1.000
                                                      0.079    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837611        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833078         -994.019    -0.331
   6   3p1/2 -1/2   1   5      -1.70655751        -5199.483     0.331
   6   3p3/2  1/2  -2   3      -1.65828554          989.327     0.336
   6   3p1/2  1/2   1   3      -1.70660257         5204.138    -0.336
   6   3p3/2  3/2  -2   3      -1.65824038         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610390     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609592      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184172      -180159.406    -0.998
   7   2s1/2  1/2  -1   3     -43.01231521       180156.751     0.998
                                                     -2.655     0.000

   7   2p3/2 -3/2  -2   9     -35.61587928       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600208       -10086.006    -0.333
   7   2p1/2 -1/2   1   5     -36.13641299       -53018.990     0.332
   7   2p3/2  1/2  -2   3     -35.61612493        10097.985     0.332
   7   2p1/2  1/2   1   3     -36.13629280        53007.468    -0.331
   7   2p3/2  3/2  -2   3     -35.61624784        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400573       -25415.237    -1.000
   7   3s1/2  1/2  -1   3      -3.95522045        25416.162     1.000
                                                      0.926    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511400        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550264        -1183.091    -0.350
   7   3p1/2 -1/2   1   5      -2.09747468        -6352.602     0.350
   7   3p3/2  1/2  -2   3      -2.03589625         1221.978     0.316
   7   3p1/2  1/2   1   3      -2.09707965         6313.486    -0.316
   7   3p3/2  3/2  -2   3      -2.03629499         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.744
                                      (S)            -1.753
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023312     -2312163.045    -0.990
   8   1s1/2  1/2  -1   2    -430.22026840      2312161.860     0.990
                                                     -1.185     0.000

   8   2s1/2 -1/2  -1   7     -48.06096683      -209130.644    -0.998
   8   2s1/2  1/2  -1   3     -48.06824120       209090.145     0.998
                                                    -40.499     0.000

   8   2p3/2 -3/2  -2   9     -40.11645291       -35190.276    -0.998
   8   2p3/2 -1/2  -2   4     -40.11834120       -11641.684    -0.340
   8   2p1/2 -1/2   1   5     -40.75384128       -61967.464     0.339
   8   2p3/2  1/2  -2   3     -40.12024052        11818.558     0.325
   8   2p1/2  1/2   1   3     -40.75198400        61797.534    -0.324
   8   2p3/2  3/2  -2   3     -40.12215105        35183.436     0.998
                                                      0.103     0.000

   8   3s1/2 -1/2  -1  11      -4.49412179       -29944.521    -1.000
   8   3s1/2  1/2  -1   3      -4.51117565        29962.159     1.000
                                                     17.638    -0.000

   8   3p3/2 -3/2  -2  14      -2.38665336        -4286.057    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143965        -1244.501    -0.503
   8   3p1/2 -1/2   1   5      -2.47523996        -7755.320     0.503
   8   3p3/2  1/2  -2   4      -2.39685155         1774.560     0.123
   8   3p1/2  1/2   1   4      -2.46980266         7221.272    -0.123
   8   3p3/2  3/2  -2   3      -2.40322551         4290.047     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.941
                                      (S)           -24.046
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001555


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330466276
                  INT       -0.0330466276     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002049358
                  INT       -0.0002049358     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055501
                  INT        0.0000055501     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190950268
                  INT       -0.0190950268     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010354584
                  INT       -0.0010354584     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001100011
                  INT       -0.0001100011     RAT   1.0000000000
 IT   3  charge   DNS        0.0056377684
                  INT        0.0056377684     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041177898
                  INT       -0.0041177898     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000737485
                  INT        0.0000737485     RAT   1.0000000000
 IT   4  charge   DNS        0.0164813815
                  INT        0.0164813815     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040160243
                  INT       -0.0040160243     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157021
                  INT       -0.0000157021     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700823
                  INT       -0.0332700823     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002737397
                  INT       -0.0002737397     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005148
                  INT        0.0000005148     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523796329
                  INT       -0.0523796329     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010567041
                  INT       -0.0010567041     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156345
                  INT        0.0000156345     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486077558
                  INT       -0.0486077558     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001718395
                  INT       -0.0001718395     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000881150
                  INT       -0.0000881150     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344999665
                  INT       -0.0344999665     RAT   1.0000000000
 IT   8  spin     DNS        0.0061106988
                  INT        0.0061106988     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004750981
                  INT       -0.0004750981     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999278
 <SCF>:     TOTDOSEF    28.9754113237  TOTDOSEFX   28.9754113237

 <CHRDNS>:  TOTNOS       8.9999999278  DQ          -0.0000000722
 <CHRDNS>:  TOTDOS      28.9754113237  TOTDOSX     28.9754113237


 *******************************************************************************

 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    0.69989032


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.81 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0391   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0713  -0.0000  -0.00113 -0.00002    -1.84 v+c   -1.83
 E_band         1.28638616 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.83 s      1.24
  p    2.5367   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5764   2.6067   -0.8177  -0.0130   0.04043 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6307   3.8951   -0.8278  -0.0137   0.04031 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.64 s      5.25
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1340   3.5932   -0.3551  -0.0540   0.01332  0.00077     0.40 cor    5.22
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9809   4.9877   -0.3531  -0.0561   0.01330  0.00075    -5.27 v+c   -0.05
 E_band         2.87468155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.18 s      9.65
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0986   4.5978    0.2690  -0.0965  -0.01752  0.00083     0.71 cor    9.60
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2761  -0.0995  -0.01749  0.00082    -7.47 v+c    2.13
 E_band         3.50521594 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0220  -0.0004  -0.00035  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0154  -0.0023   0.00092  0.00000     1.34 v+c    1.39
 E_band         1.26222508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2762  -0.0028  -0.01286  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8130   3.9391    0.2934  -0.0050  -0.01326  0.00009    -0.67 v+c   -0.38
 E_band         2.15843623 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0070   0.0001  -0.00000 -0.00000     0.84 s     -1.75
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3600   3.5850    0.5203   0.0182  -0.01770 -0.00056    -0.22 cor   -1.74
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7225   5.0295    0.5398   0.0168  -0.01810 -0.00056     0.64 v+c   -1.10
 E_band         2.80031692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.66 s    -24.05
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2946   4.6082    0.8232   0.2407   0.07485 -0.00356    -2.38 cor  -23.94
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6381   6.1095    0.8403   0.2449   0.07450 -0.00358    11.24 v+c  -12.70
 E_band         3.45142595 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9754   9.0000             0.0191           -0.00061
 E_band         4.88188478 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320543188123     
 <SCF>:   QEL    21.895128488249068     
 <SCF>:   QEL    22.987733217868328     
 <SCF>:   QEL    24.065613017600722     
 <SCF>:   QEL    13.014624217085977     
 <SCF>:   QEL    21.939063782536355     
 <SCF>:   QEL    23.029491206212686     
 <SCF>:   QEL    24.109484360716920     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.4832D-08     B =  2.1673D-07
     rms-error for type  2:  V =  3.2676D-07     B =  4.0849D-07
     rms-error for type  3:  V =  9.2833D-08     B =  1.4360D-06
     rms-error for type  4:  V =  2.8794D-07     B =  2.0465D-06
     rms-error for type  5:  V =  1.8372D-07     B =  4.1523D-07
     rms-error for type  6:  V =  1.8345D-08     B =  4.4616D-07
     rms-error for type  7:  V =  5.4170D-08     B =  3.3515D-07
     rms-error for type  8:  V =  1.5380D-07     B =  4.5214D-06
     iter. 215     average:  V =  3.2676D-07     B =  4.5214D-06

     execution time for last iteration        13.387 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 215 ERR 0.327E-06 0.452E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684093
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984649     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588717     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737232
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648561     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220250     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064603     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752900
          Cr     8  24   2  p  3/2     -40.119301     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502648     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471727
          Cr     8  24   3  p  3/2      -2.394938     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722309      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720127       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099638       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097231        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174912        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173966        -1182.146    -0.332
   1   2p1/2 -1/2   1   5      -3.99405205        -6004.244     0.332
   1   2p3/2  1/2  -2   3      -3.96173019         1180.410     0.334
   1   2p1/2  1/2   1   3      -3.99406151         6005.978    -0.334
   1   2p3/2  3/2  -2   3      -3.96172074         3543.832     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    -355.61973699     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972899      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038087      -154129.188    -0.999
   2   2s1/2  1/2  -1   3     -38.13010900       154130.636     0.999
                                                      1.448    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321319       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314061        -8619.208    -0.332
   2   2p1/2 -1/2   1   5     -31.68606973       -45064.523     0.331
   2   2p3/2  1/2  -2   3     -31.26306806         8611.781     0.333
   2   2p1/2  1/2   1   3     -31.68614092        45071.702    -0.332
   2   2p3/2  3/2  -2   3     -31.26299554        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829232       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750170        21220.305     1.000
                                                     -0.247     0.000

   2   3p3/2 -3/2  -2  14      -1.63639198        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612922        -1002.543    -0.319
   2   3p1/2 -1/2   1   5      -1.68396612        -5172.917     0.319
   2   3p3/2  1/2  -2   3      -1.63586932          975.533     0.348
   2   3p1/2  1/2   1   3      -1.68422646         5199.986    -0.347
   2   3p3/2  3/2  -2   3      -1.63561219         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.229
                                      (S)             1.238
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000589

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932327     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931125      2023733.384     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531758      -180154.310    -0.998
   3   2s1/2  1/2  -1   3     -42.98397947       180161.648     0.998
                                                      7.337    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924428       -30275.491    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889203       -10109.242    -0.331
   3   2p1/2 -1/2   1   5     -36.10883731       -52996.926     0.330
   3   2p3/2  1/2  -2   3     -35.58854024        10074.934     0.334
   3   2p1/2  1/2   1   3     -36.10918182        53029.977    -0.334
   3   2p3/2  3/2  -2   3     -35.58818892        30276.732     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338742       -25388.178    -1.000
   3   3s1/2  1/2  -1   3      -3.92990737        25385.905     1.000
                                                     -2.274     0.000

   3   3p3/2 -3/2  -2  14      -2.01581932        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464103        -1260.349    -0.283
   3   3p1/2 -1/2   1   5      -2.07501337        -6260.743     0.282
   3   3p3/2  1/2  -2   4      -2.01350714         1148.026     0.381
   3   3p1/2  1/2   1   4      -2.07615063         6373.588    -0.381
   3   3p3/2  3/2  -2   3      -2.01241298         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.229
                                      (S)             5.257
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001038

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358176     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355586      2312159.528     0.990
                                                      0.494    -0.000

   4   2s1/2 -1/2  -1   7     -48.05046949      -209100.906    -0.998
   4   2s1/2  1/2  -1   3     -48.04757410       209116.971     0.998
                                                     16.065    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477677       -35185.125    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401761       -11764.277    -0.329
   4   2p1/2 -1/2   1   5     -40.73686374       -61848.931     0.328
   4   2p3/2  1/2  -2   3     -40.10326023        11693.748     0.336
   4   2p1/2  1/2   1   3     -40.73760447        61916.708    -0.335
   4   2p3/2  3/2  -2   3     -40.10250461        35187.837     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49206981       -29942.707    -1.000
   4   3s1/2  1/2  -1   3      -4.48526056        29935.810     1.000
                                                     -6.897     0.000

   4   3p3/2 -3/2  -2  14      -2.38500900        -4285.026    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267056        -1545.567    -0.253
   4   3p1/2 -1/2   1   5      -2.45742451        -7443.794     0.253
   4   3p3/2  1/2  -2   4      -2.38047056         1336.788     0.407
   4   3p1/2  1/2   1   4      -2.45963445         7654.123    -0.406
   4   3p3/2  3/2  -2   3      -2.37838701         4283.472     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.617
                                      (S)             9.661
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000803

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299725      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300394       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998190       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998484        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092765        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092849        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328475        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092933         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328389         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093017         3547.256     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    -355.64856686     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855420      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139141      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135199       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400825       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399610        -8615.910    -0.333
   6   2p1/2 -1/2   1   5     -31.71697271       -45066.408     0.332
   6   2p3/2  1/2  -2   3     -31.29398395         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698474        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397181        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226117       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213312        21258.634     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837612        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833073         -994.022    -0.331
   6   3p1/2 -1/2   1   5      -1.70655740        -5199.480     0.331
   6   3p3/2  1/2  -2   3      -1.65828543          989.324     0.336
   6   3p1/2  1/2   1   3      -1.70660252         5204.141    -0.336
   6   3p3/2  3/2  -2   3      -1.65824020         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610377     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609578      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184128      -180159.408    -0.998
   7   2s1/2  1/2  -1   3     -43.01231540       180156.749     0.998
                                                     -2.658     0.000

   7   2p3/2 -3/2  -2   9     -35.61587891       -30276.193    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600187       -10085.998    -0.333
   7   2p1/2 -1/2   1   5     -36.13641294       -53018.998     0.332
   7   2p3/2  1/2  -2   3     -35.61612489        10097.993     0.332
   7   2p1/2  1/2   1   3     -36.13629259        53007.460    -0.331
   7   2p3/2  3/2  -2   3     -35.61624796        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400480       -25415.236    -1.000
   7   3s1/2  1/2  -1   3      -3.95522113        25416.163     1.000
                                                      0.927    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511309        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550225        -1183.067    -0.350
   7   3p1/2 -1/2   1   5      -2.09747483        -6352.626     0.350
   7   3p3/2  1/2  -2   3      -2.03589637         1222.005     0.316
   7   3p1/2  1/2   1   3      -2.09707928         6313.459    -0.316
   7   3p3/2  3/2  -2   3      -2.03629565         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.746
                                      (S)            -1.756
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023218     -2312163.047    -0.990
   8   1s1/2  1/2  -1   2    -430.22026751      2312161.860     0.990
                                                     -1.187     0.000

   8   2s1/2 -1/2  -1   7     -48.06096080      -209130.671    -0.998
   8   2s1/2  1/2  -1   3     -48.06824512       209090.117     0.998
                                                    -40.554     0.000

   8   2p3/2 -3/2  -2   9     -40.11644797       -35190.281    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833884       -11641.567    -0.341
   8   2p1/2 -1/2   1   5     -40.75384154       -61967.577     0.339
   8   2p3/2  1/2  -2   3     -40.12024075        11818.682     0.325
   8   2p1/2  1/2   1   3     -40.75198172        61797.415    -0.324
   8   2p3/2  3/2  -2   3     -40.12215392        35183.432     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49410943       -29944.507    -1.000
   8   3s1/2  1/2  -1   3      -4.51118663        29962.169     1.000
                                                     17.662    -0.000

   8   3p3/2 -3/2  -2  14      -2.38664139        -4286.054    -1.000
   8   3p3/2 -1/2  -2   4      -2.39143331        -1244.340    -0.504
   8   3p1/2 -1/2   1   5      -2.47524504        -7755.482     0.503
   8   3p3/2  1/2  -2   4      -2.39685230         1775.148     0.123
   8   3p1/2  1/2   1   4      -2.46980061         7220.680    -0.123
   8   3p3/2  3/2  -2   3      -2.40323621         4290.049     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.974
                                      (S)           -24.079
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001557


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330465274
                  INT       -0.0330465274     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002052110
                  INT       -0.0002052110     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055571
                  INT        0.0000055571     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190957770
                  INT       -0.0190957770     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010368257
                  INT       -0.0010368257     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001101469
                  INT       -0.0001101469     RAT   1.0000000000
 IT   3  charge   DNS        0.0056376090
                  INT        0.0056376090     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041233658
                  INT       -0.0041233658     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000738514
                  INT        0.0000738514     RAT   1.0000000000
 IT   4  charge   DNS        0.0164812231
                  INT        0.0164812231     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040214642
                  INT       -0.0040214642     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157202
                  INT       -0.0000157202     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700692
                  INT       -0.0332700692     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002741065
                  INT       -0.0002741065     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005151
                  INT        0.0000005151     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523795330
                  INT       -0.0523795330     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010581261
                  INT       -0.0010581261     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156557
                  INT        0.0000156557     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486073828
                  INT       -0.0486073828     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001720607
                  INT       -0.0001720607     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000882316
                  INT       -0.0000882316     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344983628
                  INT       -0.0344983628     RAT   1.0000000000
 IT   8  spin     DNS        0.0061190103
                  INT        0.0061190103     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004757146
                  INT       -0.0004757146     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988041
 <SCF>:     TOTDOSEF    28.9754814720  TOTDOSEFX   28.9754814720

 <CHRDNS>:  TOTNOS       8.9999988041  DQ          -0.0000011959
 <CHRDNS>:  TOTDOS      28.9754814720  TOTDOSX     28.9754814720


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000120 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69989037


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.82 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0392   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0714  -0.0000  -0.00113 -0.00002    -1.84 v+c   -1.83
 E_band         1.28638646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.84 s      1.24
  p    2.5368   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5765   2.6067   -0.8188  -0.0130   0.04049 -0.00038    -0.04 cor    1.23
  f    0.3688   0.0666    0.0080   0.0006  -0.00018  0.00002   -0.01
 sum  20.6309   3.8951   -0.8289  -0.0137   0.04036 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561855 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.65 s      5.26
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1341   3.5932   -0.3556  -0.0541   0.01333  0.00077     0.40 cor    5.23
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9810   4.9877   -0.3536  -0.0561   0.01332  0.00075    -5.28 v+c   -0.05
 E_band         2.87468175 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.19 s      9.66
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0987   4.5978    0.2694  -0.0966  -0.01754  0.00083     0.72 cor    9.62
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8619   6.0656    0.2765  -0.0997  -0.01751  0.00082    -7.49 v+c    2.13
 E_band         3.50521586 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0221  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0137  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0155  -0.0023   0.00092  0.00000     1.34 v+c    1.39
 E_band         1.26222527 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3529   2.5898    0.2766  -0.0028  -0.01288  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8131   3.9391    0.2938  -0.0050  -0.01328  0.00009    -0.67 v+c   -0.38
 E_band         2.15843652 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.84 s     -1.76
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3601   3.5850    0.5210   0.0183  -0.01772 -0.00057    -0.22 cor   -1.75
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7226   5.0295    0.5405   0.0168  -0.01813 -0.00056     0.65 v+c   -1.10
 E_band         2.80031743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.68 s    -24.08
  p    1.8036   0.8184    0.0106   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2944   4.6082    0.8243   0.2410   0.07495 -0.00356    -2.38 cor  -23.97
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6379   6.1095    0.8414   0.2452   0.07461 -0.00358    11.25 v+c  -12.72
 E_band         3.45142443 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9755   9.0000             0.0191           -0.00061
 E_band         4.88188485 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320700712731     
 <SCF>:   QEL    21.895128222035460     
 <SCF>:   QEL    22.987733175353789     
 <SCF>:   QEL    24.065612984187016     
 <SCF>:   QEL    13.014624289208548     
 <SCF>:   QEL    21.939063859920186     
 <SCF>:   QEL    23.029491318634332     
 <SCF>:   QEL    24.109483907755632     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328593

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  8.9128D-08     B =  1.7035D-07
     rms-error for type  2:  V =  1.8810D-06     B =  3.7506D-07
     rms-error for type  3:  V =  4.0119D-07     B =  1.4301D-06
     rms-error for type  4:  V =  8.4414D-07     B =  1.9180D-06
     rms-error for type  5:  V =  1.0778D-07     B =  3.0935D-07
     rms-error for type  6:  V =  1.4188D-07     B =  4.5558D-07
     rms-error for type  7:  V =  4.7359D-08     B =  3.6298D-07
     rms-error for type  8:  V =  4.1147D-07     B =  4.4792D-06
     iter. 216     average:  V =  1.8810D-06     B =  4.4792D-06

     execution time for last iteration        13.360 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 216 ERR 0.188E-05 0.448E-05 EF  0.69989  0.00000 D  28.975 M   0.0191  -0.0006
     ETOT      -3090.30328593    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684094
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984648     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588716     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203569     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049022     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737232
          Cr     4  24   2  p  3/2     -40.103641     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220249     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064602     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752900
          Cr     8  24   2  p  3/2     -40.119300     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502648     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471726
          Cr     8  24   3  p  3/2      -2.394938     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722304      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720121       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099634       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097225        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174908        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173961        -1182.147    -0.332
   1   2p1/2 -1/2   1   5      -3.99405199        -6004.243     0.332
   1   2p3/2  1/2  -2   3      -3.96173014         1180.410     0.334
   1   2p1/2  1/2   1   3      -3.99406146         6005.979    -0.334
   1   2p3/2  3/2  -2   3      -3.96172068         3543.832     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    -355.61973699     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972900      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038102      -154129.188    -0.999
   2   2s1/2  1/2  -1   3     -38.13010893       154130.637     0.999
                                                      1.449    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321331       -25846.352    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314067        -8619.211    -0.332
   2   2p1/2 -1/2   1   5     -31.68606974       -45064.520     0.331
   2   2p3/2  1/2  -2   3     -31.26306807         8611.778     0.333
   2   2p1/2  1/2   1   3     -31.68614098        45071.705    -0.332
   2   2p3/2  3/2  -2   3     -31.26299548        25846.597     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829270       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750145        21220.305     1.000
                                                     -0.248     0.000

   2   3p3/2 -3/2  -2  14      -1.63639236        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612939        -1002.554    -0.319
   2   3p1/2 -1/2   1   5      -1.68396609        -5172.906     0.319
   2   3p3/2  1/2  -2   3      -1.63586928          975.523     0.348
   2   3p1/2  1/2   1   3      -1.68422664         5199.996    -0.347
   2   3p3/2  3/2  -2   3      -1.63561194         2966.127     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.230
                                      (S)             1.239
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000590

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932314     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931111      2023733.384     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531802      -180154.307    -0.998
   3   2s1/2  1/2  -1   3     -42.98397883       180161.650     0.998
                                                      7.343    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924459       -30275.490    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889206       -10109.256    -0.331
   3   2p1/2 -1/2   1   5     -36.10883707       -52996.913     0.330
   3   2p3/2  1/2  -2   3     -35.58854000        10074.920     0.334
   3   2p1/2  1/2   1   3     -36.10918185        53029.990    -0.334
   3   2p3/2  3/2  -2   3     -35.58818840        30276.733     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93338876       -25388.179    -1.000
   3   3s1/2  1/2  -1   3      -3.92990593        25385.904     1.000
                                                     -2.275     0.000

   3   3p3/2 -3/2  -2  14      -2.01582063        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464136        -1260.402    -0.282
   3   3p1/2 -1/2   1   5      -2.07501294        -6260.691     0.282
   3   3p3/2  1/2  -2   4      -2.01350657         1147.988     0.381
   3   3p1/2  1/2   1   4      -2.07615110         6373.626    -0.381
   3   3p3/2  3/2  -2   3      -2.01241158         3598.710     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.233
                                      (S)             5.262
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001039

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358158     -2312159.035    -0.990
   4   1s1/2  1/2  -1   2    -430.20355567      2312159.529     0.990
                                                      0.494    -0.000

   4   2s1/2 -1/2  -1   7     -48.05047048      -209100.900    -0.998
   4   2s1/2  1/2  -1   3     -48.04757283       209116.977     0.998
                                                     16.077    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477751       -35185.123    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401775       -11764.305    -0.329
   4   2p1/2 -1/2   1   5     -40.73686330       -61848.905     0.328
   4   2p3/2  1/2  -2   3     -40.10325978        11693.721     0.336
   4   2p1/2  1/2   1   3     -40.73760461        61916.734    -0.335
   4   2p3/2  3/2  -2   3     -40.10250357        35187.838     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49207240       -29942.710    -1.000
   4   3s1/2  1/2  -1   3      -4.48525783        29935.807     1.000
                                                     -6.903     0.000

   4   3p3/2 -3/2  -2  14      -2.38501153        -4285.027    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267116        -1545.669    -0.253
   4   3p1/2 -1/2   1   5      -2.45742379        -7443.691     0.253
   4   3p3/2  1/2  -2   4      -2.38046944         1336.727     0.407
   4   3p1/2  1/2   1   4      -2.45963544         7654.185    -0.406
   4   3p3/2  3/2  -2   3      -2.37838436         4283.472     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.625
                                      (S)             9.669
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000804

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299722      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300391       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998186       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998480        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092761        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092845        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328471        -6010.930     0.333
   5   2p3/2  1/2  -2   3      -3.98092929         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328386         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093013         3547.256     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    -355.64856681     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855414      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139138      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135193       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400822       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399607        -8615.910    -0.333
   6   2p1/2 -1/2   1   5     -31.71697266       -45066.407     0.332
   6   2p3/2  1/2  -2   3     -31.29398391         8614.664     0.333
   6   2p1/2  1/2   1   3     -31.71698470        45067.629    -0.332
   6   2p3/2  3/2  -2   2     -31.29397175        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226118       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213302        21258.634     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837613        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833070         -994.024    -0.331
   6   3p1/2 -1/2   1   5      -1.70655734        -5199.478     0.331
   6   3p3/2  1/2  -2   3      -1.65828536          989.322     0.336
   6   3p1/2  1/2   1   3      -1.70660249         5204.143    -0.336
   6   3p3/2  3/2  -2   3      -1.65824011         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.290
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000246

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610369     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609569      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184103      -180159.409    -0.998
   7   2s1/2  1/2  -1   3     -43.01231551       180156.748     0.998
                                                     -2.660     0.000

   7   2p3/2 -3/2  -2   9     -35.61587869       -30276.194    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600175       -10085.993    -0.333
   7   2p1/2 -1/2   1   5     -36.13641292       -53019.002     0.332
   7   2p3/2  1/2  -2   3     -35.61612486        10097.998     0.332
   7   2p1/2  1/2   1   3     -36.13629247        53007.455    -0.331
   7   2p3/2  3/2  -2   3     -35.61624803        30275.742     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400426       -25415.236    -1.000
   7   3s1/2  1/2  -1   3      -3.95522153        25416.163     1.000
                                                      0.928    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511257        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550202        -1183.052    -0.350
   7   3p1/2 -1/2   1   5      -2.09747492        -6352.640     0.350
   7   3p3/2  1/2  -2   3      -2.03589644         1222.021     0.316
   7   3p1/2  1/2   1   3      -2.09707907         6313.443    -0.316
   7   3p3/2  3/2  -2   3      -2.03629604         3606.088     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.748
                                      (S)            -1.757
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000227

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023165     -2312163.047    -0.990
   8   1s1/2  1/2  -1   2    -430.22026701      2312161.859     0.990
                                                     -1.188     0.000

   8   2s1/2 -1/2  -1   7     -48.06095731      -209130.688    -0.998
   8   2s1/2  1/2  -1   3     -48.06824742       209090.101     0.998
                                                    -40.587     0.000

   8   2p3/2 -3/2  -2   9     -40.11644511       -35190.284    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833747       -11641.498    -0.341
   8   2p1/2 -1/2   1   5     -40.75384170       -61967.643     0.339
   8   2p3/2  1/2  -2   3     -40.12024089        11818.755     0.325
   8   2p1/2  1/2   1   3     -40.75198040        61797.345    -0.324
   8   2p3/2  3/2  -2   3     -40.12215559        35183.429     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49410225       -29944.499    -1.000
   8   3s1/2  1/2  -1   3      -4.51119302        29962.175     1.000
                                                     17.676    -0.000

   8   3p3/2 -3/2  -2  14      -2.38663443        -4286.052    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142961        -1244.247    -0.504
   8   3p1/2 -1/2   1   5      -2.47524801        -7755.576     0.504
   8   3p3/2  1/2  -2   4      -2.39685274         1775.490     0.123
   8   3p1/2  1/2   1   4      -2.46979942         7220.336    -0.122
   8   3p3/2  3/2  -2   3      -2.40324243         4290.050     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.993
                                      (S)           -24.098
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001558


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330464804
                  INT       -0.0330464804     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002053706
                  INT       -0.0002053706     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055612
                  INT        0.0000055612     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190961547
                  INT       -0.0190961547     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010376309
                  INT       -0.0010376309     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001102311
                  INT       -0.0001102311     RAT   1.0000000000
 IT   3  charge   DNS        0.0056375240
                  INT        0.0056375240     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041266122
                  INT       -0.0041266122     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000739114
                  INT        0.0000739114     RAT   1.0000000000
 IT   4  charge   DNS        0.0164810950
                  INT        0.0164810950     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040246272
                  INT       -0.0040246272     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157307
                  INT       -0.0000157307     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700671
                  INT       -0.0332700671     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002743201
                  INT       -0.0002743201     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005153
                  INT        0.0000005153     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523794947
                  INT       -0.0523794947     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010589526
                  INT       -0.0010589526     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156678
                  INT        0.0000156678     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486072010
                  INT       -0.0486072010     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001721869
                  INT       -0.0001721869     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000882998
                  INT       -0.0000882998     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344974732
                  INT       -0.0344974732     RAT   1.0000000000
 IT   8  spin     DNS        0.0061238487
                  INT        0.0061238487     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004760739
                  INT       -0.0004760739     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993301
 <SCF>:     TOTDOSEF    28.9755078064  TOTDOSEFX   28.9755078064

 <CHRDNS>:  TOTNOS       8.9999993301  DQ          -0.0000006699
 <CHRDNS>:  TOTDOS      28.9755078064  TOTDOSX     28.9755078064


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000067 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69989039


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.82 s      0.01
  p    1.4794   1.5336    0.0219  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0392   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0714  -0.0000  -0.00114 -0.00002    -1.84 v+c   -1.83
 E_band         1.28638663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.84 s      1.24
  p    2.5368   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5765   2.6067   -0.8195  -0.0130   0.04052 -0.00039    -0.04 cor    1.23
  f    0.3688   0.0666    0.0081   0.0006  -0.00018  0.00002   -0.01
 sum  20.6309   3.8951   -0.8295  -0.0137   0.04040 -0.00041    -2.94 v+c   -1.71
 E_band         2.22561844 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.65 s      5.26
  p    2.3466   0.7245   -0.0073  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1342   3.5932   -0.3558  -0.0541   0.01334  0.00077     0.40 cor    5.23
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9811   4.9877   -0.3539  -0.0562   0.01333  0.00075    -5.29 v+c   -0.05
 E_band         2.87468187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.19 s      9.67
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0987   4.5978    0.2696  -0.0967  -0.01756  0.00083     0.72 cor    9.62
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8620   6.0656    0.2767  -0.0997  -0.01753  0.00082    -7.49 v+c    2.13
 E_band         3.50521579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.31 s      0.04
  p    1.4092   1.5386    0.0221  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0138  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8374   3.0146    0.0155  -0.0023   0.00092  0.00000     1.34 v+c    1.39
 E_band         1.26222537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3530   2.5898    0.2768  -0.0028  -0.01289  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8131   3.9391    0.2941  -0.0050  -0.01329  0.00009    -0.67 v+c   -0.38
 E_band         2.15843669 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.84 s     -1.76
  p    1.8155   0.7871    0.0133  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3601   3.5850    0.5214   0.0183  -0.01774 -0.00057    -0.22 cor   -1.75
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7226   5.0295    0.5409   0.0168  -0.01814 -0.00056     0.65 v+c   -1.10
 E_band         2.80031771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.69 s    -24.10
  p    1.8036   0.8184    0.0107   0.0023  -0.00042 -0.00002    -0.05 ns     0.10
  d   21.2943   4.6082    0.8249   0.2412   0.07502 -0.00356    -2.39 cor  -23.99
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6378   6.1095    0.8420   0.2454   0.07467 -0.00358    11.26 v+c  -12.73
 E_band         3.45142353 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9755   9.0000             0.0191           -0.00061
 E_band         4.88188488 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320788859137     
 <SCF>:   QEL    21.895128128752706     
 <SCF>:   QEL    22.987733174268307     
 <SCF>:   QEL    24.065612954012035     
 <SCF>:   QEL    13.014624329712662     
 <SCF>:   QEL    21.939063908818326     
 <SCF>:   QEL    23.029491374195892     
 <SCF>:   QEL    24.109483628820140     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328594

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  7.7961D-08     B =  1.5254D-07
     rms-error for type  2:  V =  2.1181D-06     B =  3.5265D-07
     rms-error for type  3:  V =  3.9455D-07     B =  1.4190D-06
     rms-error for type  4:  V =  9.8887D-07     B =  1.8569D-06
     rms-error for type  5:  V =  3.9752D-08     B =  2.6120D-07
     rms-error for type  6:  V =  1.2607D-07     B =  4.5939D-07
     rms-error for type  7:  V =  1.4878D-07     B =  3.8300D-07
     rms-error for type  8:  V =  4.6206D-07     B =  4.4403D-06
     iter. 217     average:  V =  2.1181D-06     B =  4.4403D-06

     execution time for last iteration        13.382 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 217 ERR 0.212E-05 0.444E-05 EF  0.69989  0.00000 D  28.976 M   0.0191  -0.0006
     ETOT      -3090.30328594    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684094
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984648     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588716     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203568     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049021     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737232
          Cr     4  24   2  p  3/2     -40.103640     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136353
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220249     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064601     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752899
          Cr     8  24   2  p  3/2     -40.119299     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502647     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471726
          Cr     8  24   3  p  3/2      -2.394938     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722297      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720111       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099627       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097216        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174902        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173954        -1182.148    -0.332
   1   2p1/2 -1/2   1   5      -3.99405191        -6004.242     0.332
   1   2p3/2  1/2  -2   3      -3.96173006         1180.409     0.334
   1   2p1/2  1/2   1   3      -3.99406139         6005.980    -0.334
   1   2p3/2  3/2  -2   3      -3.96172059         3543.832     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    -355.61973701     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972900      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038124      -154129.187    -0.999
   2   2s1/2  1/2  -1   3     -38.13010882       154130.638     0.999
                                                      1.451    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321349       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314077        -8619.215    -0.332
   2   2p1/2 -1/2   1   5     -31.68606975       -45064.516     0.331
   2   2p3/2  1/2  -2   3     -31.26306807         8611.773     0.333
   2   2p1/2  1/2   1   3     -31.68614107        45071.709    -0.332
   2   2p3/2  3/2  -2   3     -31.26299540        25846.598     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829328       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750108        21220.304     1.000
                                                     -0.248     0.000

   2   3p3/2 -3/2  -2  14      -1.63639293        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612964        -1002.571    -0.319
   2   3p1/2 -1/2   1   5      -1.68396604        -5172.889     0.319
   2   3p3/2  1/2  -2   3      -1.63586922          975.508     0.348
   2   3p1/2  1/2   1   3      -1.68422690         5200.012    -0.347
   2   3p3/2  3/2  -2   3      -1.63561157         2966.127     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:  0.00000590

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932297     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931092      2023733.384     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531867      -180154.303    -0.998
   3   2s1/2  1/2  -1   3     -42.98397790       180161.655     0.998
                                                      7.352    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924507       -30275.490    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889212       -10109.277    -0.331
   3   2p1/2 -1/2   1   5     -36.10883672       -52996.893     0.330
   3   2p3/2  1/2  -2   3     -35.58853964        10074.900     0.334
   3   2p1/2  1/2   1   3     -36.10918191        53030.009    -0.334
   3   2p3/2  3/2  -2   3     -35.58818763        30276.734     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93339074       -25388.180    -1.000
   3   3s1/2  1/2  -1   3      -3.92990380        25385.902     1.000
                                                     -2.278     0.000

   3   3p3/2 -3/2  -2  14      -2.01582258        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464187        -1260.479    -0.282
   3   3p1/2 -1/2   1   5      -2.07501230        -6260.613     0.282
   3   3p3/2  1/2  -2   4      -2.01350574         1147.933     0.381
   3   3p1/2  1/2   1   4      -2.07615181         6373.682    -0.381
   3   3p3/2  3/2  -2   3      -2.01240950         3598.709     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.239
                                      (S)             5.268
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001040

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358134     -2312159.034    -0.990
   4   1s1/2  1/2  -1   2    -430.20355540      2312159.529     0.990
                                                      0.495    -0.000

   4   2s1/2 -1/2  -1   7     -48.05047195      -209100.890    -0.998
   4   2s1/2  1/2  -1   3     -48.04757094       209116.986     0.998
                                                     16.096    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477861       -35185.122    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401797       -11764.346    -0.329
   4   2p1/2 -1/2   1   5     -40.73686266       -61848.865     0.328
   4   2p3/2  1/2  -2   3     -40.10325912        11693.681     0.336
   4   2p1/2  1/2   1   3     -40.73760483        61916.773    -0.335
   4   2p3/2  3/2  -2   3     -40.10250204        35187.839     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49207625       -29942.713    -1.000
   4   3s1/2  1/2  -1   3      -4.48525379        29935.803     1.000
                                                     -6.911     0.000

   4   3p3/2 -3/2  -2  14      -2.38501527        -4285.027    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267204        -1545.821    -0.253
   4   3p1/2 -1/2   1   5      -2.45742272        -7443.538     0.253
   4   3p3/2  1/2  -2   4      -2.38046779         1336.635     0.407
   4   3p1/2  1/2   1   4      -2.45963692         7654.277    -0.407
   4   3p3/2  3/2  -2   3      -2.37838043         4283.471     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.636
                                      (S)             9.680
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000804

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299717      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300387       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998180       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998475        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092756        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092840        -1182.341    -0.333
   5   2p1/2 -1/2   1   6      -4.01328466        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092924         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328380         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093008         3547.256     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    -355.64856675     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855406      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139134      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135185       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400818       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399601        -8615.911    -0.333
   6   2p1/2 -1/2   1   5     -31.71697259       -45066.406     0.332
   6   2p3/2  1/2  -2   3     -31.29398384         8614.663     0.333
   6   2p1/2  1/2   1   3     -31.71698465        45067.630    -0.332
   6   2p3/2  3/2  -2   2     -31.29397167        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226118       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213288        21258.634     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837614        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833066         -994.027    -0.331
   6   3p1/2 -1/2   1   5      -1.70655724        -5199.475     0.331
   6   3p3/2  1/2  -2   3      -1.65828527          989.320     0.336
   6   3p1/2  1/2   1   3      -1.70660245         5204.146    -0.336
   6   3p3/2  3/2  -2   3      -1.65823996         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.288
                                      (S)             0.291
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000247

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610356     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609556      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184065      -180159.410    -0.998
   7   2s1/2  1/2  -1   3     -43.01231568       180156.747     0.998
                                                     -2.663     0.000

   7   2p3/2 -3/2  -2   9     -35.61587838       -30276.194    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600157       -10085.986    -0.333
   7   2p1/2 -1/2   1   5     -36.13641288       -53019.009     0.332
   7   2p3/2  1/2  -2   3     -35.61612482        10098.005     0.332
   7   2p1/2  1/2   1   3     -36.13629229        53007.449    -0.331
   7   2p3/2  3/2  -2   3     -35.61624813        30275.741     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400346       -25415.235    -1.000
   7   3s1/2  1/2  -1   3      -3.95522212        25416.164     1.000
                                                      0.929    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511179        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550168        -1183.031    -0.350
   7   3p1/2 -1/2   1   5      -2.09747506        -6352.661     0.350
   7   3p3/2  1/2  -2   3      -2.03589656         1222.045     0.316
   7   3p1/2  1/2   1   3      -2.09707875         6313.419    -0.316
   7   3p3/2  3/2  -2   3      -2.03629661         3606.089     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.750
                                      (S)            -1.759
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000228

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023086     -2312163.048    -0.990
   8   1s1/2  1/2  -1   2    -430.22026626      2312161.859     0.990
                                                     -1.189     0.000

   8   2s1/2 -1/2  -1   7     -48.06095212      -209130.712    -0.998
   8   2s1/2  1/2  -1   3     -48.06825081       209090.077     0.998
                                                    -40.634     0.000

   8   2p3/2 -3/2  -2   9     -40.11644086       -35190.288    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833544       -11641.397    -0.341
   8   2p1/2 -1/2   1   5     -40.75384194       -61967.741     0.339
   8   2p3/2  1/2  -2   3     -40.12024110        11818.862     0.325
   8   2p1/2  1/2   1   3     -40.75197845        61797.242    -0.324
   8   2p3/2  3/2  -2   3     -40.12215806        35183.425     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49409161       -29944.487    -1.000
   8   3s1/2  1/2  -1   3      -4.51120248        29962.184     1.000
                                                     17.697    -0.000

   8   3p3/2 -3/2  -2  14      -2.38662411        -4286.049    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142414        -1244.109    -0.504
   8   3p1/2 -1/2   1   5      -2.47525240        -7755.715     0.504
   8   3p3/2  1/2  -2   4      -2.39685339         1775.997     0.122
   8   3p1/2  1/2   1   4      -2.46979766         7219.826    -0.122
   8   3p3/2  3/2  -2   3      -2.40325166         4290.052     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.021
                                      (S)           -24.126
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001560


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330464001
                  INT       -0.0330464001     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002056076
                  INT       -0.0002056076     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055673
                  INT        0.0000055673     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190967678
                  INT       -0.0190967678     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010388150
                  INT       -0.0010388150     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001103565
                  INT       -0.0001103565     RAT   1.0000000000
 IT   3  charge   DNS        0.0056373910
                  INT        0.0056373910     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041314213
                  INT       -0.0041314213     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000740002
                  INT        0.0000740002     RAT   1.0000000000
 IT   4  charge   DNS        0.0164809382
                  INT        0.0164809382     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040293168
                  INT       -0.0040293168     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157463
                  INT       -0.0000157463     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700588
                  INT       -0.0332700588     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002746365
                  INT       -0.0002746365     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005156
                  INT        0.0000005156     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523794193
                  INT       -0.0523794193     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010601778
                  INT       -0.0010601778     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156860
                  INT        0.0000156860     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486068981
                  INT       -0.0486068981     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001723748
                  INT       -0.0001723748     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000884006
                  INT       -0.0000884006     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344961127
                  INT       -0.0344961127     RAT   1.0000000000
 IT   8  spin     DNS        0.0061310175
                  INT        0.0061310175     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004766056
                  INT       -0.0004766056     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999990253
 <SCF>:     TOTDOSEF    28.9755603479  TOTDOSEFX   28.9755603479

 <CHRDNS>:  TOTNOS       8.9999990253  DQ          -0.0000009747
 <CHRDNS>:  TOTDOS      28.9755603479  TOTDOSX     28.9755603479


 *******************************************************************************

 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    0.69989042


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.82 s      0.01
  p    1.4794   1.5336    0.0220  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0392   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0715  -0.0000  -0.00114 -0.00002    -1.84 v+c   -1.83
 E_band         1.28638688 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.84 s      1.24
  p    2.5368   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5766   2.6067   -0.8204  -0.0130   0.04057 -0.00039    -0.04 cor    1.23
  f    0.3688   0.0666    0.0081   0.0006  -0.00018  0.00002   -0.01
 sum  20.6310   3.8951   -0.8305  -0.0137   0.04044 -0.00041    -2.95 v+c   -1.72
 E_band         2.22561826 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.66 s      5.27
  p    2.3467   0.7245   -0.0074  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1343   3.5932   -0.3562  -0.0542   0.01336  0.00078     0.40 cor    5.24
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9812   4.9877   -0.3543  -0.0562   0.01335  0.00075    -5.29 v+c   -0.05
 E_band         2.87468205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.20 s      9.68
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0988   4.5978    0.2699  -0.0968  -0.01758  0.00083     0.72 cor    9.64
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8620   6.0656    0.2770  -0.0999  -0.01755  0.00082    -7.50 v+c    2.14
 E_band         3.50521569 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.32 s      0.04
  p    1.4093   1.5386    0.0221  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0138  -0.0018   0.00120 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8375   3.0146    0.0155  -0.0023   0.00092  0.00000     1.34 v+c    1.39
 E_band         1.26222552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3530   2.5898    0.2771  -0.0028  -0.01290  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8131   3.9391    0.2944  -0.0050  -0.01330  0.00009    -0.67 v+c   -0.38
 E_band         2.15843694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.85 s     -1.76
  p    1.8155   0.7871    0.0134  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3601   3.5850    0.5221   0.0183  -0.01776 -0.00057    -0.22 cor   -1.75
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7227   5.0295    0.5416   0.0168  -0.01816 -0.00056     0.65 v+c   -1.10
 E_band         2.80031815 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.71 s    -24.13
  p    1.8036   0.8184    0.0107   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2941   4.6082    0.8259   0.2415   0.07510 -0.00357    -2.39 cor  -24.02
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6376   6.1095    0.8430   0.2457   0.07476 -0.00359    11.28 v+c  -12.75
 E_band         3.45142220 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9756   9.0000             0.0191           -0.00061
 E_band         4.88188492 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320924013814     
 <SCF>:   QEL    21.895127982008855     
 <SCF>:   QEL    22.987733160477674     
 <SCF>:   QEL    24.065612896790661     
 <SCF>:   QEL    13.014624388372512     
 <SCF>:   QEL    21.939063977907050     
 <SCF>:   QEL    23.029491477959503     
 <SCF>:   QEL    24.109483214309691     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328594

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.4440D-07     B =  1.3247D-07
     rms-error for type  2:  V =  2.4921D-06     B =  3.1690D-07
     rms-error for type  3:  V =  4.7811D-07     B =  1.3975D-06
     rms-error for type  4:  V =  1.0846D-06     B =  1.7767D-06
     rms-error for type  5:  V =  7.0378D-08     B =  2.0710D-07
     rms-error for type  6:  V =  1.7957D-07     B =  4.6322D-07
     rms-error for type  7:  V =  1.2466D-07     B =  4.1571D-07
     rms-error for type  8:  V =  4.7388D-07     B =  4.3730D-06
     iter. 218     average:  V =  2.4921D-06     B =  4.3730D-06

     execution time for last iteration        13.389 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 218 ERR 0.249E-05 0.437E-05 EF  0.69989  0.00000 D  28.976 M   0.0191  -0.0006
     ETOT      -3090.30328594    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994057
          Al     1  13   2  p  3/2      -3.961735     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686105
          Ti     2  22   2  p  3/2     -31.263104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367897     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684094
          Ti     2  22   3  p  3/2      -1.636002     6    18    core     -

          V      3  23   1  s  1/2    -392.029317     2     2    core     -
          V      3  23   2  s  1/2     -42.984648     2     4    core     -
          V      3  23   2  p  1/2     -36.109009
          V      3  23   2  p  3/2     -35.588716     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203568     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049021     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737232
          Cr     4  24   2  p  3/2     -40.103640     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458402
          Cr     4  24   3  p  3/2      -2.381698     6    18    core     -

          Al     5  13   1  s  1/2    -109.413001     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161372     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716979
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706580
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056100     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136352
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954613     2    12    core     -
          V      7  23   3  p  1/2      -2.097272
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220248     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064601     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752899
          Cr     8  24   2  p  3/2     -40.119299     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502647     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471725
          Cr     8  24   3  p  3/2      -2.394937     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722295      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38720109       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099626       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097215        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174901        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173953        -1182.148    -0.332
   1   2p1/2 -1/2   1   5      -3.99405190        -6004.242     0.332
   1   2p3/2  1/2  -2   3      -3.96173004         1180.408     0.334
   1   2p1/2  1/2   1   3      -3.99406138         6005.980    -0.334
   1   2p3/2  3/2  -2   3      -3.96172057         3543.832     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    -355.61973700     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61972899      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038128      -154129.187    -0.999
   2   2s1/2  1/2  -1   3     -38.13010880       154130.638     0.999
                                                      1.451    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321353       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314079        -8619.216    -0.332
   2   2p1/2 -1/2   1   5     -31.68606975       -45064.515     0.331
   2   2p3/2  1/2  -2   3     -31.26306807         8611.772     0.333
   2   2p1/2  1/2   1   3     -31.68614109        45071.710    -0.332
   2   2p3/2  3/2  -2   3     -31.26299538        25846.598     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829340       -21220.552    -1.000
   2   3s1/2  1/2  -1   3      -3.36750100        21220.304     1.000
                                                     -0.248     0.000

   2   3p3/2 -3/2  -2  14      -1.63639305        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63612969        -1002.575    -0.319
   2   3p1/2 -1/2   1   5      -1.68396603        -5172.885     0.319
   2   3p3/2  1/2  -2   3      -1.63586921          975.504     0.348
   2   3p1/2  1/2   1   3      -1.68422696         5200.015    -0.347
   2   3p3/2  3/2  -2   3      -1.63561150         2966.127     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:  0.00000591

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932291     -2023733.190    -0.991
   3   1s1/2  1/2  -1   2    -392.02931087      2023733.384     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98531880      -180154.302    -0.998
   3   2s1/2  1/2  -1   3     -42.98397769       180161.656     0.998
                                                      7.354    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924517       -30275.489    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889213       -10109.281    -0.331
   3   2p1/2 -1/2   1   5     -36.10883664       -52996.889     0.330
   3   2p3/2  1/2  -2   3     -35.58853956        10074.896     0.334
   3   2p1/2  1/2   1   3     -36.10918192        53030.014    -0.334
   3   2p3/2  3/2  -2   3     -35.58818745        30276.734     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93339117       -25388.181    -1.000
   3   3s1/2  1/2  -1   3      -3.92990335        25385.902     1.000
                                                     -2.279     0.000

   3   3p3/2 -3/2  -2  14      -2.01582300        -3599.244    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464198        -1260.496    -0.282
   3   3p1/2 -1/2   1   5      -2.07501216        -6260.596     0.282
   3   3p3/2  1/2  -2   4      -2.01350556         1147.920     0.381
   3   3p1/2  1/2   1   4      -2.07615196         6373.694    -0.381
   3   3p3/2  3/2  -2   3      -2.01240905         3598.709     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.240
                                      (S)             5.269
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001040

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358126     -2312159.034    -0.990
   4   1s1/2  1/2  -1   2    -430.20355531      2312159.529     0.990
                                                      0.495    -0.000

   4   2s1/2 -1/2  -1   7     -48.05047225      -209100.888    -0.998
   4   2s1/2  1/2  -1   3     -48.04757052       209116.988     0.998
                                                     16.100    -0.000

   4   2p3/2 -3/2  -2   9     -40.10477883       -35185.122    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401801       -11764.355    -0.329
   4   2p1/2 -1/2   1   5     -40.73686251       -61848.856     0.328
   4   2p3/2  1/2  -2   3     -40.10325897        11693.672     0.336
   4   2p1/2  1/2   1   3     -40.73760486        61916.781    -0.335
   4   2p3/2  3/2  -2   3     -40.10250170        35187.839     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49207708       -29942.714    -1.000
   4   3s1/2  1/2  -1   3      -4.48525291        29935.802     1.000
                                                     -6.912     0.000

   4   3p3/2 -3/2  -2  14      -2.38501609        -4285.028    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267223        -1545.854    -0.253
   4   3p1/2 -1/2   1   5      -2.45742249        -7443.505     0.253
   4   3p3/2  1/2  -2   4      -2.38046743         1336.615     0.407
   4   3p1/2  1/2   1   4      -2.45963724         7654.297    -0.407
   4   3p3/2  3/2  -2   3      -2.37837958         4283.471     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.639
                                      (S)             9.682
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000805

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299716      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300385       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998179       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998474        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092755        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092839        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328465        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092922         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328379         6010.771    -0.333
   5   2p3/2  3/2  -2   2      -3.98093006         3547.256     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    -355.64856672     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855403      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139133      -154128.593    -0.999
   6   2s1/2  1/2  -1   2     -38.16135183       154128.747     0.999
                                                      0.154    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400817       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399599        -8615.911    -0.333
   6   2p1/2 -1/2   1   5     -31.71697257       -45066.406     0.332
   6   2p3/2  1/2  -2   3     -31.29398382         8614.663     0.333
   6   2p1/2  1/2   1   3     -31.71698463        45067.630    -0.332
   6   2p3/2  3/2  -2   2     -31.29397165        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226119       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213285        21258.634     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837614        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833066         -994.027    -0.331
   6   3p1/2 -1/2   1   5      -1.70655722        -5199.475     0.331
   6   3p3/2  1/2  -2   3      -1.65828525          989.319     0.336
   6   3p1/2  1/2   1   3      -1.70660244         5204.146    -0.336
   6   3p3/2  3/2  -2   3      -1.65823993         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.289
                                      (S)             0.291
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000247

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610352     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609551      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01184056      -180159.410    -0.998
   7   2s1/2  1/2  -1   3     -43.01231571       180156.746     0.998
                                                     -2.664     0.000

   7   2p3/2 -3/2  -2   9     -35.61587830       -30276.194    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600153       -10085.985    -0.333
   7   2p1/2 -1/2   1   5     -36.13641286       -53019.010     0.332
   7   2p3/2  1/2  -2   3     -35.61612481        10098.006     0.332
   7   2p1/2  1/2   1   3     -36.13629225        53007.447    -0.331
   7   2p3/2  3/2  -2   3     -35.61624815        30275.741     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95400329       -25415.235    -1.000
   7   3s1/2  1/2  -1   3      -3.95522225        25416.164     1.000
                                                      0.929    -0.000

   7   3p3/2 -3/2  -2  14      -2.03511162        -3605.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550161        -1183.027    -0.350
   7   3p1/2 -1/2   1   5      -2.09747509        -6352.666     0.350
   7   3p3/2  1/2  -2   3      -2.03589658         1222.050     0.316
   7   3p1/2  1/2   1   3      -2.09707868         6313.414    -0.316
   7   3p3/2  3/2  -2   3      -2.03629674         3606.089     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.750
                                      (S)            -1.759
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000228

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22023070     -2312163.048    -0.990
   8   1s1/2  1/2  -1   2    -430.22026611      2312161.859     0.990
                                                     -1.189     0.000

   8   2s1/2 -1/2  -1   7     -48.06095101      -209130.717    -0.998
   8   2s1/2  1/2  -1   3     -48.06825154       209090.072     0.998
                                                    -40.645     0.000

   8   2p3/2 -3/2  -2   9     -40.11643995       -35190.289    -0.998
   8   2p3/2 -1/2  -2   4     -40.11833500       -11641.375    -0.341
   8   2p1/2 -1/2   1   5     -40.75384200       -61967.762     0.339
   8   2p3/2  1/2  -2   3     -40.12024115        11818.885     0.325
   8   2p1/2  1/2   1   3     -40.75197804        61797.220    -0.324
   8   2p3/2  3/2  -2   3     -40.12215860        35183.424     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49408932       -29944.484    -1.000
   8   3s1/2  1/2  -1   3      -4.51120451        29962.186     1.000
                                                     17.702    -0.000

   8   3p3/2 -3/2  -2  14      -2.38662190        -4286.049    -1.000
   8   3p3/2 -1/2  -2   4      -2.39142296        -1244.080    -0.504
   8   3p1/2 -1/2   1   5      -2.47525334        -7755.745     0.504
   8   3p3/2  1/2  -2   4      -2.39685352         1776.107     0.122
   8   3p1/2  1/2   1   4      -2.46979728         7219.716    -0.122
   8   3p3/2  3/2  -2   3      -2.40325364         4290.053     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.027
                                      (S)           -24.132
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001560


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330463909
                  INT       -0.0330463909     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002056582
                  INT       -0.0002056582     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055687
                  INT        0.0000055687     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190968569
                  INT       -0.0190968569     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010390767
                  INT       -0.0010390767     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001103831
                  INT       -0.0001103831     RAT   1.0000000000
 IT   3  charge   DNS        0.0056373686
                  INT        0.0056373686     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041324586
                  INT       -0.0041324586     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000740194
                  INT        0.0000740194     RAT   1.0000000000
 IT   4  charge   DNS        0.0164808796
                  INT        0.0164808796     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040303254
                  INT       -0.0040303254     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000157498
                  INT       -0.0000157498     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700609
                  INT       -0.0332700609     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002747048
                  INT       -0.0002747048     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005157
                  INT        0.0000005157     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523794168
                  INT       -0.0523794168     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010604408
                  INT       -0.0010604408     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000156898
                  INT        0.0000156898     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486068579
                  INT       -0.0486068579     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001724126
                  INT       -0.0001724126     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000884226
                  INT       -0.0000884226     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344958517
                  INT       -0.0344958517     RAT   1.0000000000
 IT   8  spin     DNS        0.0061325636
                  INT        0.0061325636     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004767204
                  INT       -0.0004767204     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999997954
 <SCF>:     TOTDOSEF    28.9755612304  TOTDOSEFX   28.9755612304

 <CHRDNS>:  TOTNOS       8.9999997954  DQ          -0.0000002046
 <CHRDNS>:  TOTDOS      28.9755612304  TOTDOSX     28.9755612304


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989043


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0018  -0.0006  -0.00000  0.00000    -1.82 s      0.01
  p    1.4794   1.5336    0.0220  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0393   0.0010  -0.00139 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3676   2.9643    0.0715  -0.0000  -0.00114 -0.00002    -1.84 v+c   -1.83
 E_band         1.28638693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.84 s      1.24
  p    2.5368   0.6582   -0.0193  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5766   2.6067   -0.8206  -0.0130   0.04058 -0.00039    -0.04 cor    1.23
  f    0.3688   0.0666    0.0081   0.0006  -0.00018  0.00002   -0.01
 sum  20.6310   3.8951   -0.8307  -0.0137   0.04045 -0.00041    -2.95 v+c   -1.72
 E_band         2.22561827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.66 s      5.27
  p    2.3467   0.7245   -0.0074  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1343   3.5932   -0.3563  -0.0542   0.01336  0.00078     0.40 cor    5.24
  f    0.3562   0.0633    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  19.9812   4.9877   -0.3544  -0.0563   0.01335  0.00075    -5.29 v+c   -0.05
 E_band         2.87468210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.20 s      9.68
  p    2.2761   0.7668   -0.0022  -0.0023   0.00022 -0.00003    -0.01 ns    -0.04
  d   15.0988   4.5978    0.2700  -0.0968  -0.01758  0.00083     0.72 cor    9.64
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8620   6.0656    0.2771  -0.0999  -0.01755  0.00082    -7.50 v+c    2.14
 E_band         3.50521567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.32 s      0.04
  p    1.4093   1.5386    0.0221  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8664   0.3740   -0.0138  -0.0018   0.00121 -0.00001     0.01 cor    0.04
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8375   3.0146    0.0155  -0.0023   0.00093  0.00000     1.35 v+c    1.39
 E_band         1.26222555 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0069  -0.0002  -0.00000  0.00000    -0.73 s      0.29
  p    1.9022   0.7294    0.0112  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3530   2.5898    0.2772  -0.0028  -0.01291  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8131   3.9391    0.2945  -0.0050  -0.01330  0.00009    -0.67 v+c   -0.38
 E_band         2.15843699 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.85 s     -1.76
  p    1.8155   0.7871    0.0134  -0.0011  -0.00047  0.00001     0.02 ns     0.01
  d   16.3602   3.5850    0.5222   0.0183  -0.01776 -0.00057    -0.22 cor   -1.75
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7227   5.0295    0.5417   0.0168  -0.01816 -0.00056     0.65 v+c   -1.10
 E_band         2.80031822 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0071   0.0023  -0.00000 -0.00000    13.71 s    -24.13
  p    1.8036   0.8184    0.0107   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2941   4.6082    0.8261   0.2415   0.07512 -0.00357    -2.39 cor  -24.03
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6376   6.1095    0.8432   0.2457   0.07478 -0.00359    11.28 v+c  -12.75
 E_band         3.45142189 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9756   9.0000             0.0191           -0.00061
 E_band         4.88188493 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964320952641017     
 <SCF>:   QEL    21.895128024152253     
 <SCF>:   QEL    22.987733191911321     
 <SCF>:   QEL    24.065612882844349     
 <SCF>:   QEL    13.014624396793764     
 <SCF>:   QEL    21.939063995327004     
 <SCF>:   QEL    23.029491481217168     
 <SCF>:   QEL    24.109483094279540     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328594

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  8.3984D-08     B =  1.3774D-07
     rms-error for type  2:  V =  1.8279D-06     B =  3.0093D-07
     rms-error for type  3:  V =  2.3727D-07     B =  1.3770D-06
     rms-error for type  4:  V =  9.6545D-07     B =  1.7797D-06
     rms-error for type  5:  V =  1.6493D-07     B =  2.0660D-07
     rms-error for type  6:  V =  9.8719D-08     B =  4.5973D-07
     rms-error for type  7:  V =  1.9667D-07     B =  4.2175D-07
     rms-error for type  8:  V =  2.2780D-07     B =  4.3255D-06
     iter. 219     average:  V =  1.8279D-06     B =  4.3255D-06

     execution time for last iteration        13.367 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 219 ERR 0.183E-05 0.433E-05 EF  0.69989  0.00000 D  28.976 M   0.0191  -0.0006
     ETOT      -3090.30328594    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367898     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684094
          Ti     2  22   3  p  3/2      -1.636003     6    18    core     -

          V      3  23   1  s  1/2    -392.029316     2     2    core     -
          V      3  23   2  s  1/2     -42.984648     2     4    core     -
          V      3  23   2  p  1/2     -36.109008
          V      3  23   2  p  3/2     -35.588716     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075540
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203567     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049020     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737231
          Cr     4  24   2  p  3/2     -40.103639     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488665     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458401
          Cr     4  24   3  p  3/2      -2.381697     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980929     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293990     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056099     2     2    core     -
          V      7  23   2  s  1/2     -43.012078     2     4    core     -
          V      7  23   2  p  1/2     -36.136352
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954612     2    12    core     -
          V      7  23   3  p  1/2      -2.097271
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220245     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064597     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752895
          Cr     8  24   2  p  3/2     -40.119295     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502644     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471723
          Cr     8  24   3  p  3/2      -2.394935     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722265      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720068       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099601       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097177        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174877        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173923        -1182.152    -0.332
   1   2p1/2 -1/2   1   5      -3.99405156        -6004.238     0.332
   1   2p3/2  1/2  -2   3      -3.96172970         1180.404     0.334
   1   2p1/2  1/2   1   3      -3.99406109         6005.984    -0.334
   1   2p3/2  3/2  -2   3      -3.96172018         3543.832     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    -355.61973702     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972897      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038221      -154129.182    -0.999
   2   2s1/2  1/2  -1   3     -38.13010834       154130.641     0.999
                                                      1.459    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321429       -25846.351    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314118        -8619.235    -0.332
   2   2p1/2 -1/2   1   5     -31.68606977       -45064.496     0.331
   2   2p3/2  1/2  -2   3     -31.26306810         8611.754     0.333
   2   2p1/2  1/2   1   3     -31.68614148        45071.728    -0.332
   2   2p3/2  3/2  -2   3     -31.26299504        25846.598     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829584       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749943        21220.303     1.000
                                                     -0.249     0.000

   2   3p3/2 -3/2  -2  14      -1.63639546        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613076        -1002.647    -0.319
   2   3p1/2 -1/2   1   5      -1.68396583        -5172.813     0.318
   2   3p3/2  1/2  -2   3      -1.63586895          975.439     0.348
   2   3p1/2  1/2   1   3      -1.68422808         5200.080    -0.347
   2   3p3/2  3/2  -2   3      -1.63560996         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.238
                                      (S)             1.247
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000594

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932209     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930999      2023733.384     0.991
                                                      0.195    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532154      -180154.283    -0.998
   3   2s1/2  1/2  -1   3     -42.98397370       180161.673     0.998
                                                      7.391    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924717       -30275.486    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889235       -10109.368    -0.331
   3   2p1/2 -1/2   1   5     -36.10883512       -52996.805     0.330
   3   2p3/2  1/2  -2   3     -35.58853801        10074.810     0.335
   3   2p1/2  1/2   1   3     -36.10918213        53030.096    -0.334
   3   2p3/2  3/2  -2   3     -35.58818415        30276.737     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93339961       -25388.185    -1.000
   3   3s1/2  1/2  -1   3      -3.92989430        25385.895     1.000
                                                     -2.290     0.000

   3   3p3/2 -3/2  -2  14      -2.01583128        -3599.246    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464412        -1260.824    -0.282
   3   3p1/2 -1/2   1   5      -2.07500946        -6260.266     0.282
   3   3p3/2  1/2  -2   4      -2.01350202         1147.683     0.382
   3   3p1/2  1/2   1   4      -2.07615495         6373.932    -0.381
   3   3p3/2  3/2  -2   3      -2.01240022         3598.708     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.267
                                      (S)             5.296
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001045

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20358012     -2312159.033    -0.990
   4   1s1/2  1/2  -1   2    -430.20355404      2312159.530     0.990
                                                      0.497    -0.000

   4   2s1/2 -1/2  -1   7     -48.05047845      -209100.848    -0.998
   4   2s1/2  1/2  -1   3     -48.04756246       209117.027     0.998
                                                     16.179    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478346       -35185.115    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401889       -11764.531    -0.329
   4   2p1/2 -1/2   1   5     -40.73685973       -61848.687     0.328
   4   2p3/2  1/2  -2   3     -40.10325612        11693.500     0.336
   4   2p1/2  1/2   1   3     -40.73760574        61916.946    -0.335
   4   2p3/2  3/2  -2   3     -40.10249514        35187.846     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49209344       -29942.729    -1.000
   4   3s1/2  1/2  -1   3      -4.48523569        29935.783     1.000
                                                     -6.946     0.000

   4   3p3/2 -3/2  -2  14      -2.38503202        -4285.031    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267596        -1546.501    -0.253
   4   3p1/2 -1/2   1   5      -2.45741794        -7442.853     0.252
   4   3p3/2  1/2  -2   4      -2.38046039         1336.227     0.407
   4   3p1/2  1/2   1   4      -2.45964352         7654.689    -0.407
   4   3p3/2  3/2  -2   3      -2.37836286         4283.466     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.686
                                      (S)             9.730
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000809

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299692      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300365       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998154       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998449        23351.217     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092730        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092814        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328440        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092898         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328354         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092982         3547.256     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    -355.64856638     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855363      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139115      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16135145       154128.747     0.999
                                                      0.155    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400797       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399574        -8615.914    -0.333
   6   2p1/2 -1/2   1   5     -31.71697225       -45066.403     0.332
   6   2p3/2  1/2  -2   3     -31.29398350         8614.660     0.333
   6   2p1/2  1/2   1   3     -31.71698437        45067.633    -0.332
   6   2p3/2  3/2  -2   2     -31.29397127        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226122       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213225        21258.634     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837619        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833048         -994.039    -0.331
   6   3p1/2 -1/2   1   5      -1.70655683        -5199.463     0.331
   6   3p3/2  1/2  -2   3      -1.65828485          989.308     0.336
   6   3p1/2  1/2   1   3      -1.70660227         5204.158    -0.336
   6   3p3/2  3/2  -2   3      -1.65823931         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.290
                                      (S)             0.292
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000248

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610293     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609488      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01183893      -180159.417    -0.998
   7   2s1/2  1/2  -1   3     -43.01231638       180156.740     0.998
                                                     -2.677     0.000

   7   2p3/2 -3/2  -2   9     -35.61587691       -30276.195    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600073       -10085.956    -0.333
   7   2p1/2 -1/2   1   5     -36.13641266       -53019.038     0.332
   7   2p3/2  1/2  -2   3     -35.61612461        10098.035     0.332
   7   2p1/2  1/2   1   3     -36.13629146        53007.419    -0.331
   7   2p3/2  3/2  -2   3     -35.61624855        30275.740     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399990       -25415.233    -1.000
   7   3s1/2  1/2  -1   3      -3.95522476        25416.166     1.000
                                                      0.934    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510831        -3605.856    -1.000
   7   3p3/2 -1/2  -2   4      -2.03550016        -1182.938    -0.350
   7   3p1/2 -1/2   1   5      -2.09747566        -6352.756     0.350
   7   3p3/2  1/2  -2   3      -2.03589705         1222.149     0.316
   7   3p1/2  1/2   1   3      -2.09707733         6313.314    -0.316
   7   3p3/2  3/2  -2   3      -2.03629917         3606.089     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.759
                                      (S)            -1.768
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000229

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22022737     -2312163.052    -0.990
   8   1s1/2  1/2  -1   2    -430.22026296      2312161.857     0.990
                                                     -1.195     0.000

   8   2s1/2 -1/2  -1   7     -48.06092899      -209130.819    -0.998
   8   2s1/2  1/2  -1   3     -48.06826594       209089.971     0.998
                                                    -40.848     0.000

   8   2p3/2 -3/2  -2   9     -40.11642193       -35190.306    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832638       -11640.944    -0.341
   8   2p1/2 -1/2   1   5     -40.75384300       -61968.176     0.340
   8   2p3/2  1/2  -2   3     -40.12024204        11819.339     0.325
   8   2p1/2  1/2   1   3     -40.75196975        61796.783    -0.324
   8   2p3/2  3/2  -2   3     -40.12216911        35183.407     0.998
                                                      0.104     0.000

   8   3s1/2 -1/2  -1  11      -4.49404412       -29944.433    -1.000
   8   3s1/2  1/2  -1   3      -4.51124468        29962.223     1.000
                                                     17.790    -0.000

   8   3p3/2 -3/2  -2  14      -2.38657810        -4286.037    -1.000
   8   3p3/2 -1/2  -2   4      -2.39139970        -1243.496    -0.505
   8   3p1/2 -1/2   1   5      -2.47527199        -7756.336     0.504
   8   3p3/2  1/2  -2   4      -2.39685624         1778.262     0.121
   8   3p1/2  1/2   1   4      -2.46978983         7217.547    -0.121
   8   3p3/2  3/2  -2   3      -2.40329280         4290.061     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.147
                                      (S)           -24.253
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001567


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330460237
                  INT       -0.0330460237     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002066641
                  INT       -0.0002066641     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000055945
                  INT        0.0000055945     RAT   1.0000000000
 IT   2  charge   DNS       -0.0190995929
                  INT       -0.0190995929     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010440796
                  INT       -0.0010440796     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001109161
                  INT       -0.0001109161     RAT   1.0000000000
 IT   3  charge   DNS        0.0056367865
                  INT        0.0056367865     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041528709
                  INT       -0.0041528709     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000743966
                  INT        0.0000743966     RAT   1.0000000000
 IT   4  charge   DNS        0.0164802912
                  INT        0.0164802912     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040502398
                  INT       -0.0040502398     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000158160
                  INT       -0.0000158160     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700127
                  INT       -0.0332700127     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002760467
                  INT       -0.0002760467     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005168
                  INT        0.0000005168     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523790513
                  INT       -0.0523790513     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010656409
                  INT       -0.0010656409     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000157675
                  INT        0.0000157675     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486054896
                  INT       -0.0486054896     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001732070
                  INT       -0.0001732070     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000888496
                  INT       -0.0000888496     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344899575
                  INT       -0.0344899575     RAT   1.0000000000
 IT   8  spin     DNS        0.0061629983
                  INT        0.0061629983     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004789750
                  INT       -0.0004789750     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999959073
 <SCF>:     TOTDOSEF    28.9758168791  TOTDOSEFX   28.9758168791

 <CHRDNS>:  TOTNOS       8.9999959073  DQ          -0.0000040927
 <CHRDNS>:  TOTDOS      28.9758168791  TOTDOSX     28.9758168791


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000409 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69989057


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.83 s      0.01
  p    1.4794   1.5336    0.0221  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4093   0.3189    0.0394   0.0010  -0.00140 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3677   2.9643    0.0719  -0.0000  -0.00114 -0.00002    -1.85 v+c   -1.84
 E_band         1.28638801 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.86 s      1.25
  p    2.5368   0.6582   -0.0194  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5770   2.6067   -0.8247  -0.0131   0.04078 -0.00039    -0.04 cor    1.24
  f    0.3688   0.0666    0.0081   0.0006  -0.00018  0.00002   -0.01
 sum  20.6315   3.8951   -0.8348  -0.0138   0.04065 -0.00042    -2.96 v+c   -1.72
 E_band         2.22561755 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.69 s      5.30
  p    2.3467   0.7245   -0.0074  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1347   3.5932   -0.3581  -0.0545   0.01343  0.00078     0.40 cor    5.27
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9816   4.9877   -0.3561  -0.0565   0.01341  0.00076    -5.32 v+c   -0.05
 E_band         2.87468285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.25 s      9.73
  p    2.2762   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0990   4.5978    0.2713  -0.0973  -0.01767  0.00084     0.72 cor    9.69
  f    0.3438   0.0604    0.0077   0.0006  -0.00019  0.00002   -0.01
 sum  17.8623   6.0656    0.2785  -0.1004  -0.01764  0.00082    -7.54 v+c    2.15
 E_band         3.50521523 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.32 s      0.05
  p    1.4093   1.5386    0.0222  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0138  -0.0018   0.00121 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8375   3.0146    0.0156  -0.0023   0.00093  0.00000     1.35 v+c    1.40
 E_band         1.26222617 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.29
  p    1.9022   0.7294    0.0113  -0.0015  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3532   2.5898    0.2785  -0.0028  -0.01297  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8134   3.9391    0.2959  -0.0051  -0.01337  0.00009    -0.67 v+c   -0.38
 E_band         2.15843803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.85 s     -1.77
  p    1.8155   0.7871    0.0134  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3604   3.5850    0.5248   0.0184  -0.01784 -0.00057    -0.22 cor   -1.76
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7230   5.0295    0.5444   0.0169  -0.01825 -0.00057     0.65 v+c   -1.11
 E_band         2.80032004 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0072   0.0023  -0.00000 -0.00000    13.78 s    -24.25
  p    1.8037   0.8184    0.0107   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2933   4.6082    0.8300   0.2427   0.07550 -0.00359    -2.40 cor  -24.15
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6369   6.1095    0.8472   0.2470   0.07515 -0.00361    11.34 v+c  -12.81
 E_band         3.45141627 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9758   9.0000             0.0192           -0.00061
 E_band         4.88188512 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964321535600119     
 <SCF>:   QEL    21.895127444502219     
 <SCF>:   QEL    22.987733152097743     
 <SCF>:   QEL    24.065612615505934     
 <SCF>:   QEL    13.014624610784720     
 <SCF>:   QEL    21.939064266371293     
 <SCF>:   QEL    23.029491875701467     
 <SCF>:   QEL    24.109481423078794     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328596

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.0701D-07     B =  1.1688D-07
     rms-error for type  2:  V =  2.8635D-06     B =  1.1656D-07
     rms-error for type  3:  V =  4.1844D-07     B =  1.2201D-06
     rms-error for type  4:  V =  1.0659D-06     B =  1.5540D-06
     rms-error for type  5:  V =  4.9533D-08     B =  2.5939D-07
     rms-error for type  6:  V =  4.6441D-07     B =  4.5806D-07
     rms-error for type  7:  V =  5.0989D-07     B =  5.8050D-07
     rms-error for type  8:  V =  1.4781D-06     B =  3.9159D-06
     iter. 220     average:  V =  2.8635D-06     B =  3.9159D-06

     execution time for last iteration        13.391 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 220 ERR 0.286E-05 0.392E-05 EF  0.69989  0.00000 D  28.976 M   0.0192  -0.0006
     ETOT      -3090.30328596    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387212     2     2    core     -
          Al     1  13   2  s  1/2      -6.750984     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367898     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684094
          Ti     2  22   3  p  3/2      -1.636003     6    18    core     -

          V      3  23   1  s  1/2    -392.029316     2     2    core     -
          V      3  23   2  s  1/2     -42.984647     2     4    core     -
          V      3  23   2  p  1/2     -36.109008
          V      3  23   2  p  3/2     -35.588715     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014116     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203567     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049020     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737231
          Cr     4  24   2  p  3/2     -40.103639     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458401
          Cr     4  24   3  p  3/2      -2.381697     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392197     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658308     6    18    core     -

          V      7  23   1  s  1/2    -392.056099     2     2    core     -
          V      7  23   2  s  1/2     -43.012077     2     4    core     -
          V      7  23   2  p  1/2     -36.136352
          V      7  23   2  p  3/2     -35.616063     6    10    core     -
          V      7  23   3  s  1/2      -3.954612     2    12    core     -
          V      7  23   3  p  1/2      -2.097271
          V      7  23   3  p  3/2      -2.035704     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220244     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064596     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752893
          Cr     8  24   2  p  3/2     -40.119294     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502643     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471722
          Cr     8  24   3  p  3/2      -2.394934     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722253      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720051       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099589       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097160        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174865        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173909        -1182.154    -0.332
   1   2p1/2 -1/2   1   5      -3.99405140        -6004.236     0.332
   1   2p3/2  1/2  -2   3      -3.96172954         1180.402     0.334
   1   2p1/2  1/2   1   3      -3.99406095         6005.986    -0.334
   1   2p3/2  3/2  -2   3      -3.96172000         3543.832     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    -355.61973715     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972909      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038265      -154129.181    -0.999
   2   2s1/2  1/2  -1   3     -38.13010818       154130.643     0.999
                                                      1.462    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321466       -25846.350    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314140        -8619.243    -0.332
   2   2p1/2 -1/2   1   5     -31.68606983       -45064.489     0.331
   2   2p3/2  1/2  -2   3     -31.26306815         8611.745     0.333
   2   2p1/2  1/2   1   3     -31.68614169        45071.736    -0.332
   2   2p3/2  3/2  -2   3     -31.26299494        25846.598     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829689       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749873        21220.303     1.000
                                                     -0.250     0.000

   2   3p3/2 -3/2  -2  14      -1.63639651        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613122        -1002.678    -0.319
   2   3p1/2 -1/2   1   5      -1.68396574        -5172.782     0.318
   2   3p3/2  1/2  -2   3      -1.63586884          975.411     0.348
   2   3p1/2  1/2   1   3      -1.68422857         5200.109    -0.348
   2   3p3/2  3/2  -2   3      -1.63560928         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.240
                                      (S)             1.250
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000595

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932191     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930978      2023733.385     0.991
                                                      0.195    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532279      -180154.275    -0.998
   3   2s1/2  1/2  -1   3     -42.98397202       180161.681     0.998
                                                      7.407    -0.000

   3   2p3/2 -3/2  -2   9     -35.58924811       -30275.485    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889252       -10109.405    -0.331
   3   2p1/2 -1/2   1   5     -36.10883453       -52996.769     0.330
   3   2p3/2  1/2  -2   3     -35.58853741        10074.773     0.335
   3   2p1/2  1/2   1   3     -36.10918230        53030.132    -0.334
   3   2p3/2  3/2  -2   3     -35.58818278        30276.738     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93340329       -25388.188    -1.000
   3   3s1/2  1/2  -1   3      -3.92989035        25385.892     1.000
                                                     -2.295     0.000

   3   3p3/2 -3/2  -2  14      -2.01583489        -3599.246    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464504        -1260.968    -0.282
   3   3p1/2 -1/2   1   5      -2.07500827        -6260.122     0.282
   3   3p3/2  1/2  -2   4      -2.01350047         1147.580     0.382
   3   3p1/2  1/2   1   4      -2.07615626         6374.036    -0.381
   3   3p3/2  3/2  -2   3      -2.01239636         3598.707     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.278
                                      (S)             5.307
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001047

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357985     -2312159.032    -0.990
   4   1s1/2  1/2  -1   2    -430.20355372      2312159.530     0.990
                                                      0.498    -0.000

   4   2s1/2 -1/2  -1   7     -48.05048125      -209100.831    -0.998
   4   2s1/2  1/2  -1   3     -48.04755903       209117.044     0.998
                                                     16.214    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478559       -35185.112    -0.998
   4   2p3/2 -1/2  -2   3     -40.10401938       -11764.607    -0.329
   4   2p1/2 -1/2   1   5     -40.73685863       -61848.614     0.328
   4   2p3/2  1/2  -2   3     -40.10325498        11693.425     0.336
   4   2p1/2  1/2   1   3     -40.73760622        61917.018    -0.335
   4   2p3/2  3/2  -2   3     -40.10249238        35187.849     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49210057       -29942.736    -1.000
   4   3s1/2  1/2  -1   3      -4.48522817        29935.775     1.000
                                                     -6.961     0.000

   4   3p3/2 -3/2  -2  14      -2.38503897        -4285.033    -1.000
   4   3p3/2 -1/2  -2   4      -2.38267759        -1546.784    -0.252
   4   3p1/2 -1/2   1   5      -2.45741595        -7442.568     0.252
   4   3p3/2  1/2  -2   4      -2.38045731         1336.057     0.407
   4   3p1/2  1/2   1   4      -2.45964625         7654.860    -0.407
   4   3p3/2  3/2  -2   3      -2.37835556         4283.465     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.707
                                      (S)             9.751
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000810

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299680      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300354       345275.436     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998142       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998438        23351.218     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092718        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092802        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328428        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092886         1182.495     0.333
   5   2p1/2  1/2   1   3      -4.01328342         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092970         3547.256     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    -355.64856627     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855349      1761353.695     0.992
                                                      0.057    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139106      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16135127       154128.747     0.999
                                                      0.155    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400788       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399562        -8615.915    -0.333
   6   2p1/2 -1/2   1   5     -31.71697211       -45066.402     0.332
   6   2p3/2  1/2  -2   3     -31.29398336         8614.658     0.333
   6   2p1/2  1/2   1   3     -31.71698425        45067.635    -0.332
   6   2p3/2  3/2  -2   2     -31.29397109        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213197        21258.634     1.000
                                                      0.080    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.974    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833039         -994.044    -0.331
   6   3p1/2 -1/2   1   5      -1.70655664        -5199.458     0.331
   6   3p3/2  1/2  -2   3      -1.65828466          989.303     0.336
   6   3p1/2  1/2   1   3      -1.70660218         5204.163    -0.336
   6   3p3/2  3/2  -2   3      -1.65823903         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.291
                                      (S)             0.293
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000248

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610275     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609468      2023733.604     0.991
                                                     -0.024     0.000

   7   2s1/2 -1/2  -1   7     -43.01183822      -180159.419    -0.998
   7   2s1/2  1/2  -1   3     -43.01231668       180156.737     0.998
                                                     -2.683     0.000

   7   2p3/2 -3/2  -2   9     -35.61587631       -30276.195    -0.998
   7   2p3/2 -1/2  -2   3     -35.61600040       -10085.943    -0.333
   7   2p1/2 -1/2   1   5     -36.13641258       -53019.050     0.332
   7   2p3/2  1/2  -2   3     -35.61612454        10098.048     0.332
   7   2p1/2  1/2   1   3     -36.13629113        53007.407    -0.331
   7   2p3/2  3/2  -2   3     -35.61624874        30275.740     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399840       -25415.232    -1.000
   7   3s1/2  1/2  -1   3      -3.95522585        25416.167     1.000
                                                      0.936    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510686        -3605.856    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549952        -1182.899    -0.350
   7   3p1/2 -1/2   1   5      -2.09747590        -6352.795     0.350
   7   3p3/2  1/2  -2   3      -2.03589724         1222.193     0.316
   7   3p1/2  1/2   1   3      -2.09707673         6313.270    -0.316
   7   3p3/2  3/2  -2   3      -2.03630022         3606.089     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.762
                                      (S)            -1.772
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000229

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22022582     -2312163.054    -0.990
   8   1s1/2  1/2  -1   2    -430.22026148      2312161.856     0.990
                                                     -1.198     0.000

   8   2s1/2 -1/2  -1   7     -48.06091934      -209130.863    -0.998
   8   2s1/2  1/2  -1   3     -48.06827218       209089.927     0.998
                                                    -40.936     0.000

   8   2p3/2 -3/2  -2   9     -40.11641402       -35190.313    -0.998
   8   2p3/2 -1/2  -2   4     -40.11832256       -11640.756    -0.341
   8   2p1/2 -1/2   1   5     -40.75384339       -61968.356     0.340
   8   2p3/2  1/2  -2   3     -40.12024237        11819.538     0.325
   8   2p1/2  1/2   1   3     -40.75196607        61796.592    -0.324
   8   2p3/2  3/2  -2   3     -40.12217364        35183.400     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.49402437       -29944.411    -1.000
   8   3s1/2  1/2  -1   3      -4.51126220        29962.239     1.000
                                                     17.829    -0.000

   8   3p3/2 -3/2  -2  14      -2.38655897        -4286.032    -1.000
   8   3p3/2 -1/2  -2   4      -2.39138952        -1243.243    -0.505
   8   3p1/2 -1/2   1   5      -2.47528013        -7756.592     0.505
   8   3p3/2  1/2  -2   4      -2.39685739         1779.204     0.121
   8   3p1/2  1/2   1   4      -2.46978658         7216.599    -0.121
   8   3p3/2  3/2  -2   3      -2.40330987         4290.065     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.199
                                      (S)           -24.305
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001571


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330458997
                  INT       -0.0330458997     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002071020
                  INT       -0.0002071020     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056058
                  INT        0.0000056058     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191006029
                  INT       -0.0191006029     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010462947
                  INT       -0.0010462947     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001111470
                  INT       -0.0001111470     RAT   1.0000000000
 IT   3  charge   DNS        0.0056365560
                  INT        0.0056365560     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041617899
                  INT       -0.0041617899     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000745616
                  INT        0.0000745616     RAT   1.0000000000
 IT   4  charge   DNS        0.0164799185
                  INT        0.0164799185     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040589277
                  INT       -0.0040589277     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000158450
                  INT       -0.0000158450     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332700100
                  INT       -0.0332700100     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002766336
                  INT       -0.0002766336     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005174
                  INT        0.0000005174     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523789543
                  INT       -0.0523789543     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010679086
                  INT       -0.0010679086     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000158009
                  INT        0.0000158009     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486050031
                  INT       -0.0486050031     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001735461
                  INT       -0.0001735461     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000890372
                  INT       -0.0000890372     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344875184
                  INT       -0.0344875184     RAT   1.0000000000
 IT   8  spin     DNS        0.0061762941
                  INT        0.0061762941     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004799609
                  INT       -0.0004799609     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999979759
 <SCF>:     TOTDOSEF    28.9758816727  TOTDOSEFX   28.9758816727

 <CHRDNS>:  TOTNOS       8.9999979759  DQ          -0.0000020241
 <CHRDNS>:  TOTDOS      28.9758816727  TOTDOSX     28.9758816727


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000202 els.
 E_F CORRECTION      0.00000007
 NEW FERMI ENERGY    0.69989064


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.83 s      0.01
  p    1.4794   1.5336    0.0221  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0395   0.0010  -0.00140 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0085   0.0007  -0.00029  0.00001   -0.01
 sum   3.3677   2.9643    0.0720  -0.0000  -0.00115 -0.00002    -1.85 v+c   -1.85
 E_band         1.28638849 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.86 s      1.25
  p    2.5369   0.6582   -0.0195  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5771   2.6067   -0.8264  -0.0131   0.04086 -0.00039    -0.04 cor    1.24
  f    0.3688   0.0666    0.0081   0.0006  -0.00018  0.00002   -0.01
 sum  20.6316   3.8951   -0.8366  -0.0138   0.04074 -0.00042    -2.97 v+c   -1.73
 E_band         2.22561737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.70 s      5.31
  p    2.3467   0.7245   -0.0074  -0.0017   0.00018 -0.00004    -0.02 ns    -0.03
  d   17.1348   3.5932   -0.3588  -0.0546   0.01345  0.00078     0.40 cor    5.28
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9818   4.9877   -0.3569  -0.0567   0.01344  0.00076    -5.33 v+c   -0.05
 E_band         2.87468324 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.26 s      9.75
  p    2.2762   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0991   4.5978    0.2719  -0.0975  -0.01771  0.00084     0.72 cor    9.71
  f    0.3438   0.0604    0.0078   0.0006  -0.00019  0.00002   -0.01
 sum  17.8624   6.0656    0.2791  -0.1006  -0.01768  0.00082    -7.56 v+c    2.15
 E_band         3.50521505 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0085   0.0004  -0.00000 -0.00000     1.33 s      0.05
  p    1.4093   1.5386    0.0223  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0139  -0.0018   0.00121 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0013  -0.0005   0.00008 -0.00000    0.01
 sum   3.8375   3.0146    0.0156  -0.0023   0.00093  0.00000     1.35 v+c    1.40
 E_band         1.26222647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.29
  p    1.9023   0.7294    0.0113  -0.0016  -0.00047  0.00001     0.03 ns    -0.00
  d   11.3533   2.5898    0.2791  -0.0028  -0.01299  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8135   3.9391    0.2966  -0.0051  -0.01340  0.00009    -0.68 v+c   -0.39
 E_band         2.15843851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0071   0.0001  -0.00000 -0.00000     0.85 s     -1.77
  p    1.8155   0.7871    0.0135  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3605   3.5850    0.5259   0.0184  -0.01788 -0.00057    -0.22 cor   -1.76
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7231   5.0295    0.5455   0.0169  -0.01829 -0.00057     0.65 v+c   -1.11
 E_band         2.80032085 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0072   0.0023  -0.00000 -0.00000    13.81 s    -24.31
  p    1.8037   0.8184    0.0107   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2930   4.6082    0.8317   0.2433   0.07567 -0.00359    -2.41 cor  -24.20
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6366   6.1095    0.8490   0.2475   0.07532 -0.00361    11.36 v+c  -12.84
 E_band         3.45141380 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9759   9.0000             0.0193           -0.00061
 E_band         4.88188524 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964321791426279     
 <SCF>:   QEL    21.895127372379076     
 <SCF>:   QEL    22.987733195157126     
 <SCF>:   QEL    24.065612465832341     
 <SCF>:   QEL    13.014624718793359     
 <SCF>:   QEL    21.939064385538884     
 <SCF>:   QEL    23.029492037677478     
 <SCF>:   QEL    24.109480627072006     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328597

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.7082D-07     B =  1.3090D-07
     rms-error for type  2:  V =  1.4095D-06     B =  9.3768D-08
     rms-error for type  3:  V =  2.5194D-07     B =  1.1913D-06
     rms-error for type  4:  V =  5.7007D-07     B =  1.4432D-06
     rms-error for type  5:  V =  2.4566D-07     B =  3.8423D-07
     rms-error for type  6:  V =  4.6023D-07     B =  4.6045D-07
     rms-error for type  7:  V =  5.6912D-07     B =  6.5991D-07
     rms-error for type  8:  V =  1.3606D-06     B =  3.8130D-06
     iter. 221     average:  V =  1.4095D-06     B =  3.8130D-06

     execution time for last iteration        13.367 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 221 ERR 0.141E-05 0.381E-05 EF  0.69989  0.00000 D  28.976 M   0.0193  -0.0006
     ETOT      -3090.30328597    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367898     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636003     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984647     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588715     6    10    core     -
          V      3  23   3  s  1/2      -3.931647     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737230
          Cr     4  24   2  p  3/2     -40.103638     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458401
          Cr     4  24   3  p  3/2      -2.381697     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769983     2     4    core     -
          Al     5  13   2  p  1/2      -4.013284
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648560     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056098     2     2    core     -
          V      7  23   2  s  1/2     -43.012077     2     4    core     -
          V      7  23   2  p  1/2     -36.136351
          V      7  23   2  p  3/2     -35.616062     6    10    core     -
          V      7  23   3  s  1/2      -3.954612     2    12    core     -
          V      7  23   3  p  1/2      -2.097271
          V      7  23   3  p  3/2      -2.035703     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220241     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064592     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752890
          Cr     8  24   2  p  3/2     -40.119290     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502641     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471720
          Cr     8  24   3  p  3/2      -2.394932     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722227      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38720015       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099564       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097124        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174841        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173882        -1182.158    -0.332
   1   2p1/2 -1/2   1   5      -3.99405108        -6004.232     0.332
   1   2p3/2  1/2  -2   3      -3.96172922         1180.398     0.334
   1   2p1/2  1/2   1   3      -3.99406067         6005.990    -0.334
   1   2p3/2  3/2  -2   3      -3.96171964         3543.832     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    -355.61973737     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972927      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038353      -154129.177    -0.999
   2   2s1/2  1/2  -1   3     -38.13010781       154130.646     0.999
                                                      1.468    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321541       -25846.350    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314181        -8619.260    -0.332
   2   2p1/2 -1/2   1   5     -31.68606991       -45064.472     0.331
   2   2p3/2  1/2  -2   3     -31.26306824         8611.728     0.333
   2   2p1/2  1/2   1   3     -31.68614211        45071.752    -0.332
   2   2p3/2  3/2  -2   3     -31.26299468        25846.599     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36829909       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749729        21220.302     1.000
                                                     -0.251     0.000

   2   3p3/2 -3/2  -2  14      -1.63639869        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613217        -1002.743    -0.318
   2   3p1/2 -1/2   1   5      -1.68396555        -5172.716     0.318
   2   3p3/2  1/2  -2   3      -1.63586860          975.351     0.348
   2   3p1/2  1/2   1   3      -1.68422957         5200.168    -0.348
   2   3p3/2  3/2  -2   3      -1.63560787         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.246
                                      (S)             1.256
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000598

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932144     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930926      2023733.385     0.991
                                                      0.196    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532537      -180154.258    -0.998
   3   2s1/2  1/2  -1   3     -42.98396848       180161.698     0.998
                                                      7.440    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925004       -30275.482    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889284       -10109.484    -0.331
   3   2p1/2 -1/2   1   5     -36.10883327       -52996.693     0.330
   3   2p3/2  1/2  -2   3     -35.58853612        10074.695     0.335
   3   2p1/2  1/2   1   3     -36.10918261        53030.207    -0.334
   3   2p3/2  3/2  -2   3     -35.58817988        30276.741     0.998
                                                     -0.016    -0.000

   3   3s1/2 -1/2  -1  10      -3.93341096       -25388.192    -1.000
   3   3s1/2  1/2  -1   3      -3.92988210        25385.887     1.000
                                                     -2.306     0.000

   3   3p3/2 -3/2  -2  14      -2.01584241        -3599.247    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464697        -1261.267    -0.282
   3   3p1/2 -1/2   1   5      -2.07500580        -6259.821     0.282
   3   3p3/2  1/2  -2   4      -2.01349723         1147.364     0.382
   3   3p1/2  1/2   1   4      -2.07615897         6374.253    -0.382
   3   3p3/2  3/2  -2   3      -2.01238830         3598.706     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.302
                                      (S)             5.331
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001052

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357919     -2312159.031    -0.990
   4   1s1/2  1/2  -1   2    -430.20355295      2312159.531     0.990
                                                      0.500    -0.000

   4   2s1/2 -1/2  -1   7     -48.05048704      -209100.794    -0.998
   4   2s1/2  1/2  -1   3     -48.04755182       209117.080     0.998
                                                     16.286    -0.000

   4   2p3/2 -3/2  -2   9     -40.10478998       -35185.106    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402035       -11764.767    -0.329
   4   2p1/2 -1/2   1   5     -40.73685627       -61848.460     0.328
   4   2p3/2  1/2  -2   3     -40.10325255        11693.268     0.336
   4   2p1/2  1/2   1   3     -40.73760719        61917.168    -0.335
   4   2p3/2  3/2  -2   3     -40.10248657        35187.855     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49211547       -29942.750    -1.000
   4   3s1/2  1/2  -1   3      -4.48521248        29935.759     1.000
                                                     -6.992     0.000

   4   3p3/2 -3/2  -2  14      -2.38505349        -4285.036    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268097        -1547.374    -0.252
   4   3p1/2 -1/2   1   5      -2.45741181        -7441.974     0.252
   4   3p3/2  1/2  -2   4      -2.38045088         1335.703     0.408
   4   3p1/2  1/2   1   4      -2.45965197         7655.217    -0.407
   4   3p3/2  3/2  -2   3      -2.37834031         4283.461     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.750
                                      (S)             9.795
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000814

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299655      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300332       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998117       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998414        23351.218     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092694        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092778        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328405        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092863         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328319         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092947         3547.256     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    -355.64856601     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855317      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139086      -154128.592    -0.999
   6   2s1/2  1/2  -1   2     -38.16135090       154128.748     0.999
                                                      0.156    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400768       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399536        -8615.918    -0.333
   6   2p1/2 -1/2   1   5     -31.71697180       -45066.399     0.332
   6   2p3/2  1/2  -2   3     -31.29398304         8614.656     0.333
   6   2p1/2  1/2   1   3     -31.71698399        45067.637    -0.332
   6   2p3/2  3/2  -2   2     -31.29397073        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213140        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837622        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833020         -994.055    -0.331
   6   3p1/2 -1/2   1   5      -1.70655626        -5199.448     0.331
   6   3p3/2  1/2  -2   3      -1.65828428          989.292     0.336
   6   3p1/2  1/2   1   3      -1.70660200         5204.173    -0.336
   6   3p3/2  3/2  -2   3      -1.65823844         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.292
                                      (S)             0.294
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000250

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610232     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609421      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183673      -180159.425    -0.998
   7   2s1/2  1/2  -1   3     -43.01231729       180156.731     0.998
                                                     -2.694     0.000

   7   2p3/2 -3/2  -2   9     -35.61587506       -30276.196    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599969       -10085.916    -0.333
   7   2p1/2 -1/2   1   5     -36.13641241       -53019.076     0.332
   7   2p3/2  1/2  -2   3     -35.61612437        10098.075     0.332
   7   2p1/2  1/2   1   3     -36.13629042        53007.381    -0.331
   7   2p3/2  3/2  -2   3     -35.61624912        30275.739     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399529       -25415.229    -1.000
   7   3s1/2  1/2  -1   3      -3.95522812        25416.169     1.000
                                                      0.940    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510382        -3605.855    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549818        -1182.817    -0.350
   7   3p1/2 -1/2   1   5      -2.09747640        -6352.877     0.350
   7   3p3/2  1/2  -2   3      -2.03589765         1222.284     0.316
   7   3p1/2  1/2   1   3      -2.09707548         6313.178    -0.316
   7   3p3/2  3/2  -2   3      -2.03630242         3606.090     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.770
                                      (S)            -1.779
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000230

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22022260     -2312163.057    -0.990
   8   1s1/2  1/2  -1   2    -430.22025843      2312161.854     0.990
                                                     -1.203     0.000

   8   2s1/2 -1/2  -1   7     -48.06089920      -209130.955    -0.998
   8   2s1/2  1/2  -1   3     -48.06828519       209089.835     0.998
                                                    -41.121     0.000

   8   2p3/2 -3/2  -2   9     -40.11639751       -35190.329    -0.998
   8   2p3/2 -1/2  -2   4     -40.11831461       -11640.364    -0.341
   8   2p1/2 -1/2   1   5     -40.75384420       -61968.733     0.340
   8   2p3/2  1/2  -2   3     -40.12024307        11819.952     0.325
   8   2p1/2  1/2   1   3     -40.75195842        61796.195    -0.324
   8   2p3/2  3/2  -2   3     -40.12218309        35183.384     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.49398320       -29944.364    -1.000
   8   3s1/2  1/2  -1   3      -4.51129873        29962.273     1.000
                                                     17.909    -0.000

   8   3p3/2 -3/2  -2  14      -2.38651907        -4286.022    -1.000
   8   3p3/2 -1/2  -2   4      -2.39136828        -1242.716    -0.506
   8   3p1/2 -1/2   1   5      -2.47529711        -7757.126     0.505
   8   3p3/2  1/2  -2   4      -2.39685977         1781.172     0.120
   8   3p1/2  1/2   1   4      -2.46977982         7214.620    -0.120
   8   3p3/2  3/2  -2   3      -2.40334547         4290.073     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.308
                                      (S)           -24.415
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001577


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330455785
                  INT       -0.0330455785     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002080164
                  INT       -0.0002080164     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056293
                  INT        0.0000056293     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191030355
                  INT       -0.0191030355     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010508569
                  INT       -0.0010508569     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001116311
                  INT       -0.0001116311     RAT   1.0000000000
 IT   3  charge   DNS        0.0056360332
                  INT        0.0056360332     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041803722
                  INT       -0.0041803722     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000749053
                  INT        0.0000749053     RAT   1.0000000000
 IT   4  charge   DNS        0.0164793339
                  INT        0.0164793339     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040770513
                  INT       -0.0040770513     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159055
                  INT       -0.0000159055     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699735
                  INT       -0.0332699735     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002778549
                  INT       -0.0002778549     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005185
                  INT        0.0000005185     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523786443
                  INT       -0.0523786443     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010726379
                  INT       -0.0010726379     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000158715
                  INT        0.0000158715     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486037944
                  INT       -0.0486037944     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001742585
                  INT       -0.0001742585     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000894263
                  INT       -0.0000894263     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344821776
                  INT       -0.0344821776     RAT   1.0000000000
 IT   8  spin     DNS        0.0062040040
                  INT        0.0062040040     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004820118
                  INT       -0.0004820118     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999959042
 <SCF>:     TOTDOSEF    28.9760964455  TOTDOSEFX   28.9760964455

 <CHRDNS>:  TOTNOS       8.9999959042  DQ          -0.0000040958
 <CHRDNS>:  TOTDOS      28.9760964455  TOTDOSX     28.9760964455


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000410 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.69989078


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.84 s      0.01
  p    1.4795   1.5336    0.0222  -0.0011   0.00055 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0397   0.0010  -0.00141 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3677   2.9643    0.0724  -0.0000  -0.00115 -0.00002    -1.86 v+c   -1.86
 E_band         1.28638950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.88 s      1.26
  p    2.5369   0.6582   -0.0196  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5775   2.6067   -0.8301  -0.0132   0.04104 -0.00039    -0.04 cor    1.25
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6320   3.8951   -0.8403  -0.0139   0.04092 -0.00042    -2.98 v+c   -1.74
 E_band         2.22561679 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.73 s      5.33
  p    2.3468   0.7245   -0.0074  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1351   3.5932   -0.3604  -0.0548   0.01351  0.00078     0.40 cor    5.30
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9821   4.9877   -0.3584  -0.0569   0.01350  0.00076    -5.36 v+c   -0.05
 E_band         2.87468398 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.30 s      9.79
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0993   4.5978    0.2731  -0.0979  -0.01779  0.00084     0.73 cor    9.75
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8627   6.0656    0.2803  -0.1010  -0.01776  0.00083    -7.59 v+c    2.16
 E_band         3.50521470 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.33 s      0.05
  p    1.4093   1.5386    0.0224  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0139  -0.0018   0.00122 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8376   3.0146    0.0157  -0.0024   0.00094  0.00000     1.36 v+c    1.41
 E_band         1.26222708 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.29
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3534   2.5898    0.2804  -0.0028  -0.01305  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8137   3.9391    0.2979  -0.0051  -0.01345  0.00009    -0.68 v+c   -0.39
 E_band         2.15843949 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.78
  p    1.8156   0.7871    0.0135  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3607   3.5850    0.5282   0.0185  -0.01796 -0.00057    -0.22 cor   -1.77
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7234   5.0295    0.5479   0.0170  -0.01837 -0.00057     0.65 v+c   -1.12
 E_band         2.80032255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0072   0.0024  -0.00000 -0.00000    13.87 s    -24.41
  p    1.8037   0.8184    0.0108   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2924   4.6082    0.8353   0.2444   0.07601 -0.00361    -2.42 cor  -24.31
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6360   6.1095    0.8527   0.2486   0.07566 -0.00363    11.41 v+c  -12.90
 E_band         3.45140863 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9761   9.0000             0.0194           -0.00061
 E_band         4.88188549 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964322350461547     
 <SCF>:   QEL    21.895126897908057     
 <SCF>:   QEL    22.987733181122461     
 <SCF>:   QEL    24.065612226560642     
 <SCF>:   QEL    13.014624955076281     
 <SCF>:   QEL    21.939064643006621     
 <SCF>:   QEL    23.029492395141183     
 <SCF>:   QEL    24.109478981371510     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01462   0.01462   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328598

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  7.1222D-07     B =  1.9939D-07
     rms-error for type  2:  V =  1.9229D-06     B =  1.4175D-07
     rms-error for type  3:  V =  2.8598D-07     B =  1.0837D-06
     rms-error for type  4:  V =  5.0724D-07     B =  1.3133D-06
     rms-error for type  5:  V =  7.6851D-07     B =  6.3588D-07
     rms-error for type  6:  V =  4.8412D-07     B =  4.5360D-07
     rms-error for type  7:  V =  6.2266D-07     B =  8.2557D-07
     rms-error for type  8:  V =  1.1906D-06     B =  3.5202D-06
     iter. 222     average:  V =  1.9229D-06     B =  3.5202D-06

     execution time for last iteration        13.381 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 222 ERR 0.192E-05 0.352E-05 EF  0.69989  0.00000 D  28.976 M   0.0194  -0.0006
     ETOT      -3090.30328598    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367898     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984647     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588715     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103638     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458401
          Cr     4  24   3  p  3/2      -2.381697     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056098     2     2    core     -
          V      7  23   2  s  1/2     -43.012077     2     4    core     -
          V      7  23   2  p  1/2     -36.136351
          V      7  23   2  p  3/2     -35.616062     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035703     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220239     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064590     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752888
          Cr     8  24   2  p  3/2     -40.119288     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502639     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471719
          Cr     8  24   3  p  3/2      -2.394931     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722210      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719992       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099549       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097103        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174827        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173865        -1182.161    -0.332
   1   2p1/2 -1/2   1   5      -3.99405088        -6004.230     0.332
   1   2p3/2  1/2  -2   3      -3.96172903         1180.396     0.334
   1   2p1/2  1/2   1   3      -3.99406050         6005.992    -0.334
   1   2p3/2  3/2  -2   3      -3.96171942         3543.832     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    -355.61973742     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972930      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038403      -154129.175    -0.999
   2   2s1/2  1/2  -1   3     -38.13010757       154130.648     0.999
                                                      1.472    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321583       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314203        -8619.270    -0.332
   2   2p1/2 -1/2   1   5     -31.68606993       -45064.462     0.331
   2   2p3/2  1/2  -2   3     -31.26306826         8611.718     0.333
   2   2p1/2  1/2   1   3     -31.68614232        45071.762    -0.332
   2   2p3/2  3/2  -2   3     -31.26299451        25846.599     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830040       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749643        21220.302     1.000
                                                     -0.252     0.000

   2   3p3/2 -3/2  -2  14      -1.63639999        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613274        -1002.782    -0.318
   2   3p1/2 -1/2   1   5      -1.68396544        -5172.677     0.318
   2   3p3/2  1/2  -2   3      -1.63586846          975.316     0.348
   2   3p1/2  1/2   1   3      -1.68423017         5200.203    -0.348
   2   3p3/2  3/2  -2   3      -1.63560703         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.249
                                      (S)             1.259
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000599

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932107     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930885      2023733.385     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532688      -180154.248    -0.998
   3   2s1/2  1/2  -1   3     -42.98396633       180161.708     0.998
                                                      7.460    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925115       -30275.480    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889299       -10109.532    -0.331
   3   2p1/2 -1/2   1   5     -36.10883246       -52996.647     0.330
   3   2p3/2  1/2  -2   3     -35.58853531        10074.648     0.335
   3   2p1/2  1/2   1   3     -36.10918275        53030.252    -0.334
   3   2p3/2  3/2  -2   3     -35.58817810        30276.743     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93341554       -25388.195    -1.000
   3   3s1/2  1/2  -1   3      -3.92987717        25385.883     1.000
                                                     -2.312     0.000

   3   3p3/2 -3/2  -2  14      -2.01584691        -3599.248    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464813        -1261.446    -0.282
   3   3p1/2 -1/2   1   5      -2.07500432        -6259.641     0.281
   3   3p3/2  1/2  -2   4      -2.01349529         1147.235     0.382
   3   3p1/2  1/2   1   4      -2.07616059         6374.382    -0.382
   3   3p3/2  3/2  -2   3      -2.01238348         3598.705     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.316
                                      (S)             5.346
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001055

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357866     -2312159.030    -0.990
   4   1s1/2  1/2  -1   2    -430.20355235      2312159.532     0.990
                                                      0.502    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049046      -209100.772    -0.998
   4   2s1/2  1/2  -1   3     -48.04754743       209117.102     0.998
                                                     16.329    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479255       -35185.102    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402087       -11764.864    -0.329
   4   2p1/2 -1/2   1   5     -40.73685478       -61848.367     0.328
   4   2p3/2  1/2  -2   3     -40.10325103        11693.174     0.336
   4   2p1/2  1/2   1   3     -40.73760770        61917.259    -0.335
   4   2p3/2  3/2  -2   3     -40.10248300        35187.859     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49212442       -29942.759    -1.000
   4   3s1/2  1/2  -1   3      -4.48520304        29935.748     1.000
                                                     -7.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38506221        -4285.038    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268300        -1547.729    -0.252
   4   3p1/2 -1/2   1   5      -2.45740932        -7441.616     0.252
   4   3p3/2  1/2  -2   4      -2.38044701         1335.491     0.408
   4   3p1/2  1/2   1   4      -2.45965541         7655.431    -0.408
   4   3p3/2  3/2  -2   3      -2.37833115         4283.459     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.776
                                      (S)             9.821
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000816

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299638      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300316       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998101       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998399        23351.218     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092677        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092762        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328389        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092847         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328302         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092931         3547.256     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    -355.64856578     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855290      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139072      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135065       154128.748     0.999
                                                      0.156    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400752       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399517        -8615.920    -0.333
   6   2p1/2 -1/2   1   5     -31.71697158       -45066.397     0.332
   6   2p3/2  1/2  -2   3     -31.29398282         8614.654     0.333
   6   2p1/2  1/2   1   3     -31.71698381        45067.639    -0.332
   6   2p3/2  3/2  -2   2     -31.29397048        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213105        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833009         -994.061    -0.331
   6   3p1/2 -1/2   1   5      -1.70655602        -5199.441     0.331
   6   3p3/2  1/2  -2   3      -1.65828404          989.286     0.336
   6   3p1/2  1/2   1   3      -1.70660188         5204.179    -0.336
   6   3p3/2  3/2  -2   3      -1.65823808         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000250

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610197     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609384      2023733.603     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183580      -180159.429    -0.998
   7   2s1/2  1/2  -1   3     -43.01231762       180156.727     0.998
                                                     -2.702     0.000

   7   2p3/2 -3/2  -2   9     -35.61587426       -30276.197    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599922       -10085.901    -0.333
   7   2p1/2 -1/2   1   5     -36.13641227       -53019.091     0.332
   7   2p3/2  1/2  -2   3     -35.61612423        10098.091     0.332
   7   2p1/2  1/2   1   3     -36.13628996        53007.366    -0.331
   7   2p3/2  3/2  -2   3     -35.61624930        30275.738     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399341       -25415.228    -1.000
   7   3s1/2  1/2  -1   3      -3.95522948        25416.170     1.000
                                                      0.942    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510199        -3605.855    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549738        -1182.768    -0.350
   7   3p1/2 -1/2   1   5      -2.09747670        -6352.926     0.350
   7   3p3/2  1/2  -2   3      -2.03589789         1222.339     0.316
   7   3p1/2  1/2   1   3      -2.09707473         6313.123    -0.316
   7   3p3/2  3/2  -2   3      -2.03630374         3606.090     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.775
                                      (S)            -1.784
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000231

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22022068     -2312163.060    -0.990
   8   1s1/2  1/2  -1   2    -430.22025660      2312161.853     0.990
                                                     -1.207     0.000

   8   2s1/2 -1/2  -1   7     -48.06088714      -209131.011    -0.998
   8   2s1/2  1/2  -1   3     -48.06829295       209089.780     0.998
                                                    -41.231     0.000

   8   2p3/2 -3/2  -2   9     -40.11638762       -35190.339    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830983       -11640.129    -0.341
   8   2p1/2 -1/2   1   5     -40.75384467       -61968.958     0.340
   8   2p3/2  1/2  -2   3     -40.12024347        11820.199     0.325
   8   2p1/2  1/2   1   3     -40.75195383        61795.957    -0.324
   8   2p3/2  3/2  -2   3     -40.12218873        35183.375     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.49395856       -29944.336    -1.000
   8   3s1/2  1/2  -1   3      -4.51132056        29962.293     1.000
                                                     17.957    -0.000

   8   3p3/2 -3/2  -2  14      -2.38649519        -4286.015    -1.000
   8   3p3/2 -1/2  -2   4      -2.39135554        -1242.401    -0.506
   8   3p1/2 -1/2   1   5      -2.47530727        -7757.444     0.506
   8   3p3/2  1/2  -2   4      -2.39686116         1782.350     0.119
   8   3p1/2  1/2   1   4      -2.46977579         7213.435    -0.119
   8   3p3/2  3/2  -2   3      -2.40336675         4290.077     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.374
                                      (S)           -24.480
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001581


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330454129
                  INT       -0.0330454129     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002085619
                  INT       -0.0002085619     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056434
                  INT        0.0000056434     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191043528
                  INT       -0.0191043528     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010536085
                  INT       -0.0010536085     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001119195
                  INT       -0.0001119195     RAT   1.0000000000
 IT   3  charge   DNS        0.0056357409
                  INT        0.0056357409     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041915036
                  INT       -0.0041915036     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000751115
                  INT        0.0000751115     RAT   1.0000000000
 IT   4  charge   DNS        0.0164788980
                  INT        0.0164788980     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040878980
                  INT       -0.0040878980     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159419
                  INT       -0.0000159419     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699649
                  INT       -0.0332699649     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002785863
                  INT       -0.0002785863     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005192
                  INT        0.0000005192     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523785049
                  INT       -0.0523785049     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010754636
                  INT       -0.0010754636     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000159136
                  INT        0.0000159136     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486031522
                  INT       -0.0486031522     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001746680
                  INT       -0.0001746680     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000896604
                  INT       -0.0000896604     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344790809
                  INT       -0.0344790809     RAT   1.0000000000
 IT   8  spin     DNS        0.0062206064
                  INT        0.0062206064     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004832401
                  INT       -0.0004832401     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999974732
 <SCF>:     TOTDOSEF    28.9761898418  TOTDOSEFX   28.9761898418

 <CHRDNS>:  TOTNOS       8.9999974732  DQ          -0.0000025268
 <CHRDNS>:  TOTDOS      28.9761898418  TOTDOSX     28.9761898418


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000253 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69989087


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.85 s      0.01
  p    1.4795   1.5336    0.0223  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0398   0.0010  -0.00141 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3677   2.9643    0.0726  -0.0000  -0.00115 -0.00002    -1.87 v+c   -1.86
 E_band         1.28639011 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.88 s      1.26
  p    2.5369   0.6582   -0.0196  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5776   2.6067   -0.8323  -0.0132   0.04115 -0.00039    -0.04 cor    1.25
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6322   3.8951   -0.8425  -0.0139   0.04102 -0.00042    -2.99 v+c   -1.74
 E_band         2.22561656 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.74 s      5.35
  p    2.3468   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1353   3.5932   -0.3614  -0.0550   0.01355  0.00079     0.40 cor    5.32
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9823   4.9877   -0.3594  -0.0571   0.01353  0.00077    -5.37 v+c   -0.05
 E_band         2.87468449 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.32 s      9.82
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0994   4.5978    0.2739  -0.0982  -0.01784  0.00085     0.73 cor    9.78
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8628   6.0656    0.2811  -0.1013  -0.01780  0.00083    -7.61 v+c    2.17
 E_band         3.50521451 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.34 s      0.05
  p    1.4093   1.5386    0.0224  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0140  -0.0018   0.00122 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8376   3.0146    0.0157  -0.0024   0.00094  0.00000     1.36 v+c    1.41
 E_band         1.26222744 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.29
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3535   2.5898    0.2811  -0.0028  -0.01308  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8138   3.9391    0.2987  -0.0051  -0.01349  0.00009    -0.68 v+c   -0.39
 E_band         2.15844009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.78
  p    1.8156   0.7871    0.0135  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3608   3.5850    0.5296   0.0186  -0.01800 -0.00057    -0.22 cor   -1.77
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7235   5.0295    0.5494   0.0171  -0.01841 -0.00057     0.66 v+c   -1.12
 E_band         2.80032357 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2168   0.6199    0.0072   0.0024  -0.00000 -0.00000    13.91 s    -24.48
  p    1.8037   0.8184    0.0108   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2920   4.6082    0.8375   0.2450   0.07622 -0.00362    -2.42 cor  -24.37
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6356   6.1095    0.8549   0.2493   0.07587 -0.00364    11.44 v+c  -12.93
 E_band         3.45140541 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9762   9.0000             0.0194           -0.00062
 E_band         4.88188563 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964322689981053     
 <SCF>:   QEL    21.895126812463424     
 <SCF>:   QEL    22.987733265158273     
 <SCF>:   QEL    24.065612108290086     
 <SCF>:   QEL    13.014625067135247     
 <SCF>:   QEL    21.939064808404549     
 <SCF>:   QEL    23.029492619192482     
 <SCF>:   QEL    24.109477783821589     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328599

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.8999D-07     B =  1.7591D-07
     rms-error for type  2:  V =  5.6180D-07     B =  2.3252D-07
     rms-error for type  3:  V =  5.8843D-07     B =  9.0792D-07
     rms-error for type  4:  V =  5.2542D-07     B =  1.3122D-06
     rms-error for type  5:  V =  1.1272D-06     B =  6.7875D-07
     rms-error for type  6:  V =  2.7849D-07     B =  4.1425D-07
     rms-error for type  7:  V =  2.0928D-07     B =  9.0424D-07
     rms-error for type  8:  V =  1.1046D-06     B =  3.1006D-06
     iter. 223     average:  V =  1.1272D-06     B =  3.1006D-06

     execution time for last iteration        13.371 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 223 ERR 0.113E-05 0.310E-05 EF  0.69989  0.00000 D  28.976 M   0.0194  -0.0006
     ETOT      -3090.30328599    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458401
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056098     2     2    core     -
          V      7  23   2  s  1/2     -43.012077     2     4    core     -
          V      7  23   2  p  1/2     -36.136351
          V      7  23   2  p  3/2     -35.616062     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035703     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220238     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064589     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752886
          Cr     8  24   2  p  3/2     -40.119287     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502639     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471718
          Cr     8  24   3  p  3/2      -2.394930     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722199      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719979       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099540       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097090        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174818        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173855        -1182.162    -0.332
   1   2p1/2 -1/2   1   5      -3.99405077        -6004.228     0.332
   1   2p3/2  1/2  -2   3      -3.96172891         1180.395     0.334
   1   2p1/2  1/2   1   3      -3.99406040         6005.994    -0.334
   1   2p3/2  3/2  -2   3      -3.96171929         3543.832     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    -355.61973742     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972929      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038430      -154129.174    -0.999
   2   2s1/2  1/2  -1   3     -38.13010743       154130.649     0.999
                                                      1.475    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321605       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314214        -8619.276    -0.332
   2   2p1/2 -1/2   1   5     -31.68606994       -45064.457     0.331
   2   2p3/2  1/2  -2   3     -31.26306826         8611.713     0.333
   2   2p1/2  1/2   1   3     -31.68614243        45071.767    -0.332
   2   2p3/2  3/2  -2   3     -31.26299440        25846.599     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830112       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749597        21220.301     1.000
                                                     -0.252     0.000

   2   3p3/2 -3/2  -2  14      -1.63640070        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613306        -1002.803    -0.318
   2   3p1/2 -1/2   1   5      -1.68396538        -5172.656     0.318
   2   3p3/2  1/2  -2   3      -1.63586838          975.297     0.348
   2   3p1/2  1/2   1   3      -1.68423051         5200.223    -0.348
   2   3p3/2  3/2  -2   3      -1.63560658         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.251
                                      (S)             1.261
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000600

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932082     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930859      2023733.385     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532768      -180154.242    -0.998
   3   2s1/2  1/2  -1   3     -42.98396513       180161.713     0.998
                                                      7.471    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925174       -30275.479    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889305       -10109.557    -0.331
   3   2p1/2 -1/2   1   5     -36.10883200       -52996.622     0.330
   3   2p3/2  1/2  -2   3     -35.58853484        10074.622     0.335
   3   2p1/2  1/2   1   3     -36.10918280        53030.276    -0.334
   3   2p3/2  3/2  -2   3     -35.58817711        30276.743     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93341806       -25388.196    -1.000
   3   3s1/2  1/2  -1   3      -3.92987445        25385.881     1.000
                                                     -2.315     0.000

   3   3p3/2 -3/2  -2  14      -2.01584938        -3599.248    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464876        -1261.544    -0.282
   3   3p1/2 -1/2   1   5      -2.07500351        -6259.542     0.281
   3   3p3/2  1/2  -2   4      -2.01349422         1147.164     0.382
   3   3p1/2  1/2   1   4      -2.07616148         6374.453    -0.382
   3   3p3/2  3/2  -2   3      -2.01238083         3598.704     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.324
                                      (S)             5.353
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001057

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357830     -2312159.030    -0.990
   4   1s1/2  1/2  -1   2    -430.20355195      2312159.532     0.990
                                                      0.502    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049232      -209100.760    -0.998
   4   2s1/2  1/2  -1   3     -48.04754498       209117.113     0.998
                                                     16.353    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479393       -35185.100    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402112       -11764.917    -0.329
   4   2p1/2 -1/2   1   5     -40.73685393       -61848.316     0.328
   4   2p3/2  1/2  -2   3     -40.10325015        11693.122     0.336
   4   2p1/2  1/2   1   3     -40.73760795        61917.308    -0.335
   4   2p3/2  3/2  -2   3     -40.10248100        35187.861     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49212934       -29942.763    -1.000
   4   3s1/2  1/2  -1   3      -4.48519784        29935.743     1.000
                                                     -7.021     0.000

   4   3p3/2 -3/2  -2  14      -2.38506700        -4285.039    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268412        -1547.925    -0.252
   4   3p1/2 -1/2   1   5      -2.45740794        -7441.419     0.251
   4   3p3/2  1/2  -2   4      -2.38044488         1335.374     0.408
   4   3p1/2  1/2   1   4      -2.45965730         7655.548    -0.408
   4   3p3/2  3/2  -2   3      -2.37832610         4283.457     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.791
                                      (S)             9.835
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000817

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299627      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300307       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998091       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998389        23351.218     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092667        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092752        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328379        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092837         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328292         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092921         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856563     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855274      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139063      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135051       154128.748     0.999
                                                      0.157    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400743       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399507        -8615.921    -0.333
   6   2p1/2 -1/2   1   5     -31.71697145       -45066.397     0.332
   6   2p3/2  1/2  -2   3     -31.29398270         8614.653     0.333
   6   2p1/2  1/2   1   3     -31.71698370        45067.640    -0.332
   6   2p3/2  3/2  -2   2     -31.29397033        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226121       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213086        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833003         -994.065    -0.331
   6   3p1/2 -1/2   1   5      -1.70655589        -5199.438     0.331
   6   3p3/2  1/2  -2   3      -1.65828391          989.282     0.336
   6   3p1/2  1/2   1   3      -1.70660182         5204.183    -0.336
   6   3p3/2  3/2  -2   3      -1.65823788         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610175     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609362      2023733.603     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183528      -180159.431    -0.998
   7   2s1/2  1/2  -1   3     -43.01231780       180156.725     0.998
                                                     -2.705     0.000

   7   2p3/2 -3/2  -2   9     -35.61587381       -30276.197    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599895       -10085.892    -0.333
   7   2p1/2 -1/2   1   5     -36.13641218       -53019.099     0.332
   7   2p3/2  1/2  -2   3     -35.61612414        10098.099     0.332
   7   2p1/2  1/2   1   3     -36.13628969        53007.357    -0.331
   7   2p3/2  3/2  -2   3     -35.61624940        30275.738     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399237       -25415.227    -1.000
   7   3s1/2  1/2  -1   3      -3.95523023        25416.171     1.000
                                                      0.944    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510098        -3605.855    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549693        -1182.741    -0.350
   7   3p1/2 -1/2   1   5      -2.09747686        -6352.953     0.350
   7   3p3/2  1/2  -2   3      -2.03589802         1222.369     0.316
   7   3p1/2  1/2   1   3      -2.09707431         6313.093    -0.315
   7   3p3/2  3/2  -2   3      -2.03630446         3606.090     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.777
                                      (S)            -1.787
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000231

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021964     -2312163.061    -0.990
   8   1s1/2  1/2  -1   2    -430.22025561      2312161.852     0.990
                                                     -1.208     0.000

   8   2s1/2 -1/2  -1   7     -48.06088051      -209131.041    -0.998
   8   2s1/2  1/2  -1   3     -48.06829721       209089.750     0.998
                                                    -41.292     0.000

   8   2p3/2 -3/2  -2   9     -40.11638218       -35190.344    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830721       -11640.000    -0.341
   8   2p1/2 -1/2   1   5     -40.75384492       -61969.082     0.340
   8   2p3/2  1/2  -2   3     -40.12024369        11820.335     0.325
   8   2p1/2  1/2   1   3     -40.75195130        61795.826    -0.324
   8   2p3/2  3/2  -2   3     -40.12219183        35183.370     0.998
                                                      0.105     0.000

   8   3s1/2 -1/2  -1  11      -4.49394502       -29944.320    -1.000
   8   3s1/2  1/2  -1   3      -4.51133256        29962.304     1.000
                                                     17.984    -0.000

   8   3p3/2 -3/2  -2  14      -2.38648207        -4286.012    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134854        -1242.229    -0.506
   8   3p1/2 -1/2   1   5      -2.47531285        -7757.618     0.506
   8   3p3/2  1/2  -2   4      -2.39686192         1782.998     0.119
   8   3p1/2  1/2   1   4      -2.46977357         7212.783    -0.119
   8   3p3/2  3/2  -2   3      -2.40337845         4290.080     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.409
                                      (S)           -24.516
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001583


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330453243
                  INT       -0.0330453243     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002088615
                  INT       -0.0002088615     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056511
                  INT        0.0000056511     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191050654
                  INT       -0.0191050654     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010551232
                  INT       -0.0010551232     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001120779
                  INT       -0.0001120779     RAT   1.0000000000
 IT   3  charge   DNS        0.0056355804
                  INT        0.0056355804     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041976238
                  INT       -0.0041976238     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000752249
                  INT        0.0000752249     RAT   1.0000000000
 IT   4  charge   DNS        0.0164786479
                  INT        0.0164786479     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040938607
                  INT       -0.0040938607     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159620
                  INT       -0.0000159620     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699614
                  INT       -0.0332699614     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002789884
                  INT       -0.0002789884     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005196
                  INT        0.0000005196     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523784331
                  INT       -0.0523784331     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010770161
                  INT       -0.0010770161     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000159367
                  INT        0.0000159367     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486028067
                  INT       -0.0486028067     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001748905
                  INT       -0.0001748905     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000897892
                  INT       -0.0000897892     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344773823
                  INT       -0.0344773823     RAT   1.0000000000
 IT   8  spin     DNS        0.0062297357
                  INT        0.0062297357     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004839152
                  INT       -0.0004839152     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999986130
 <SCF>:     TOTDOSEF    28.9762379317  TOTDOSEFX   28.9762379317

 <CHRDNS>:  TOTNOS       8.9999986130  DQ          -0.0000013870
 <CHRDNS>:  TOTDOS      28.9762379317  TOTDOSX     28.9762379317


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000139 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.69989092


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.85 s      0.01
  p    1.4795   1.5336    0.0223  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0399   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3677   2.9643    0.0727  -0.0000  -0.00116 -0.00002    -1.87 v+c   -1.86
 E_band         1.28639045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.89 s      1.26
  p    2.5369   0.6582   -0.0196  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5777   2.6067   -0.8335  -0.0132   0.04121 -0.00039    -0.04 cor    1.25
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6323   3.8951   -0.8437  -0.0139   0.04108 -0.00042    -2.99 v+c   -1.74
 E_band         2.22561644 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.75 s      5.35
  p    2.3468   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1354   3.5932   -0.3619  -0.0550   0.01357  0.00079     0.41 cor    5.32
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9824   4.9877   -0.3599  -0.0572   0.01355  0.00077    -5.38 v+c   -0.05
 E_band         2.87468476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.33 s      9.84
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0994   4.5978    0.2743  -0.0983  -0.01786  0.00085     0.73 cor    9.79
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8628   6.0656    0.2815  -0.1015  -0.01783  0.00083    -7.62 v+c    2.17
 E_band         3.50521438 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.34 s      0.05
  p    1.4093   1.5386    0.0225  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0140  -0.0018   0.00122 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8376   3.0146    0.0157  -0.0024   0.00094  0.00000     1.37 v+c    1.41
 E_band         1.26222764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.30
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3536   2.5898    0.2815  -0.0028  -0.01310  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8138   3.9391    0.2991  -0.0051  -0.01351  0.00009    -0.68 v+c   -0.39
 E_band         2.15844041 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.79
  p    1.8156   0.7871    0.0136  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3609   3.5850    0.5304   0.0186  -0.01803 -0.00058    -0.23 cor   -1.78
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7236   5.0295    0.5502   0.0171  -0.01844 -0.00057     0.66 v+c   -1.12
 E_band         2.80032412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0072   0.0024  -0.00000 -0.00000    13.93 s    -24.52
  p    1.8037   0.8184    0.0108   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2918   4.6082    0.8387   0.2454   0.07633 -0.00362    -2.43 cor  -24.41
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6354   6.1095    0.8561   0.2496   0.07598 -0.00365    11.46 v+c  -12.95
 E_band         3.45140370 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9762   9.0000             0.0194           -0.00062
 E_band         4.88188571 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964322862408590     
 <SCF>:   QEL    21.895126774718289     
 <SCF>:   QEL    22.987733305013762     
 <SCF>:   QEL    24.065612020051113     
 <SCF>:   QEL    13.014625097026080     
 <SCF>:   QEL    21.939064880262915     
 <SCF>:   QEL    23.029492722443411     
 <SCF>:   QEL    24.109477251912256     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328600

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.7092D-07     B =  1.5540D-07
     rms-error for type  2:  V =  9.4502D-07     B =  3.0404D-07
     rms-error for type  3:  V =  9.2675D-07     B =  7.9608D-07
     rms-error for type  4:  V =  5.4781D-07     B =  1.3175D-06
     rms-error for type  5:  V =  7.2697D-07     B =  6.8716D-07
     rms-error for type  6:  V =  2.3837D-07     B =  3.8810D-07
     rms-error for type  7:  V =  2.3007D-07     B =  9.4392D-07
     rms-error for type  8:  V =  8.5637D-07     B =  2.8359D-06
     iter. 224     average:  V =  9.4502D-07     B =  2.8359D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 224 ERR 0.945E-06 0.284E-05 EF  0.69989  0.00000 D  28.976 M   0.0194  -0.0006
     ETOT      -3090.30328600    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056098     2     2    core     -
          V      7  23   2  s  1/2     -43.012077     2     4    core     -
          V      7  23   2  p  1/2     -36.136351
          V      7  23   2  p  3/2     -35.616062     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035703     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220237     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064588     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752886
          Cr     8  24   2  p  3/2     -40.119287     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502639     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471718
          Cr     8  24   3  p  3/2      -2.394930     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722198      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719976       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099538       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097088        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174816        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173852        -1182.162    -0.332
   1   2p1/2 -1/2   1   5      -3.99405074        -6004.228     0.332
   1   2p3/2  1/2  -2   3      -3.96172889         1180.395     0.334
   1   2p1/2  1/2   1   3      -3.99406038         6005.994    -0.334
   1   2p3/2  3/2  -2   3      -3.96171926         3543.832     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    -355.61973749     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972936      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038436      -154129.174    -0.999
   2   2s1/2  1/2  -1   3     -38.13010742       154130.649     0.999
                                                      1.475    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321611       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314218        -8619.277    -0.332
   2   2p1/2 -1/2   1   5     -31.68606996       -45064.456     0.331
   2   2p3/2  1/2  -2   3     -31.26306828         8611.712     0.333
   2   2p1/2  1/2   1   3     -31.68614247        45071.768    -0.332
   2   2p3/2  3/2  -2   3     -31.26299440        25846.599     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830123       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749588        21220.301     1.000
                                                     -0.252     0.000

   2   3p3/2 -3/2  -2  14      -1.63640081        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613310        -1002.806    -0.318
   2   3p1/2 -1/2   1   5      -1.68396537        -5172.653     0.318
   2   3p3/2  1/2  -2   3      -1.63586836          975.294     0.348
   2   3p1/2  1/2   1   3      -1.68423055         5200.226    -0.348
   2   3p3/2  3/2  -2   3      -1.63560649         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.252
                                      (S)             1.261
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000600

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932088     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930864      2023733.385     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532785      -180154.241    -0.998
   3   2s1/2  1/2  -1   3     -42.98396495       180161.714     0.998
                                                      7.473    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925188       -30275.479    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889310       -10109.562    -0.331
   3   2p1/2 -1/2   1   5     -36.10883196       -52996.618     0.330
   3   2p3/2  1/2  -2   3     -35.58853480        10074.618     0.335
   3   2p1/2  1/2   1   3     -36.10918285        53030.281    -0.334
   3   2p3/2  3/2  -2   3     -35.58817698        30276.744     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93341848       -25388.196    -1.000
   3   3s1/2  1/2  -1   3      -3.92987398        25385.881     1.000
                                                     -2.316     0.000

   3   3p3/2 -3/2  -2  14      -2.01584979        -3599.248    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464886        -1261.561    -0.282
   3   3p1/2 -1/2   1   5      -2.07500336        -6259.525     0.281
   3   3p3/2  1/2  -2   4      -2.01349403         1147.152     0.382
   3   3p1/2  1/2   1   4      -2.07616163         6374.465    -0.382
   3   3p3/2  3/2  -2   3      -2.01238038         3598.704     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.325
                                      (S)             5.355
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001057

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357837     -2312159.030    -0.990
   4   1s1/2  1/2  -1   2    -430.20355202      2312159.532     0.990
                                                      0.503    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049268      -209100.758    -0.998
   4   2s1/2  1/2  -1   3     -48.04754460       209117.116     0.998
                                                     16.357    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479422       -35185.100    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402122       -11764.926    -0.329
   4   2p1/2 -1/2   1   5     -40.73685384       -61848.307     0.328
   4   2p3/2  1/2  -2   3     -40.10325005        11693.113     0.336
   4   2p1/2  1/2   1   3     -40.73760805        61917.317    -0.335
   4   2p3/2  3/2  -2   3     -40.10248072        35187.861     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49213018       -29942.764    -1.000
   4   3s1/2  1/2  -1   3      -4.48519694        29935.742     1.000
                                                     -7.022     0.000

   4   3p3/2 -3/2  -2  14      -2.38506783        -4285.039    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268430        -1547.959    -0.252
   4   3p1/2 -1/2   1   5      -2.45740770        -7441.385     0.251
   4   3p3/2  1/2  -2   4      -2.38044450         1335.354     0.408
   4   3p1/2  1/2   1   4      -2.45965762         7655.569    -0.408
   4   3p3/2  3/2  -2   3      -2.37832523         4283.457     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.793
                                      (S)             9.837
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000817

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299624      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300303       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998088       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998386        23351.218     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092665        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092749        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328376        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092834         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328290         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092919         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856563     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855273      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139061      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135047       154128.748     0.999
                                                      0.157    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400741       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399504        -8615.921    -0.333
   6   2p1/2 -1/2   1   5     -31.71697142       -45066.396     0.332
   6   2p3/2  1/2  -2   3     -31.29398267         8614.653     0.333
   6   2p1/2  1/2   1   3     -31.71698367        45067.640    -0.332
   6   2p3/2  3/2  -2   2     -31.29397030        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226120       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213081        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837623        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833001         -994.065    -0.331
   6   3p1/2 -1/2   1   5      -1.70655586        -5199.437     0.331
   6   3p3/2  1/2  -2   3      -1.65828388          989.282     0.336
   6   3p1/2  1/2   1   3      -1.70660180         5204.183    -0.336
   6   3p3/2  3/2  -2   3      -1.65823784         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610176     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609362      2023733.603     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183519      -180159.431    -0.998
   7   2s1/2  1/2  -1   3     -43.01231783       180156.725     0.998
                                                     -2.706     0.000

   7   2p3/2 -3/2  -2   9     -35.61587374       -30276.197    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599891       -10085.890    -0.333
   7   2p1/2 -1/2   1   5     -36.13641217       -53019.101     0.332
   7   2p3/2  1/2  -2   3     -35.61612413        10098.101     0.332
   7   2p1/2  1/2   1   3     -36.13628965        53007.356    -0.331
   7   2p3/2  3/2  -2   3     -35.61624942        30275.738     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399218       -25415.227    -1.000
   7   3s1/2  1/2  -1   3      -3.95523035        25416.171     1.000
                                                      0.944    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510080        -3605.855    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549685        -1182.737    -0.350
   7   3p1/2 -1/2   1   5      -2.09747688        -6352.958     0.350
   7   3p3/2  1/2  -2   3      -2.03589804         1222.375     0.316
   7   3p1/2  1/2   1   3      -2.09707423         6313.087    -0.315
   7   3p3/2  3/2  -2   3      -2.03630458         3606.090     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.778
                                      (S)            -1.787
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000231

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021939     -2312163.061    -0.990
   8   1s1/2  1/2  -1   2    -430.22025537      2312161.852     0.990
                                                     -1.209     0.000

   8   2s1/2 -1/2  -1   7     -48.06087934      -209131.046    -0.998
   8   2s1/2  1/2  -1   3     -48.06829790       209089.744     0.998
                                                    -41.302     0.000

   8   2p3/2 -3/2  -2   9     -40.11638122       -35190.345    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830672       -11639.978    -0.341
   8   2p1/2 -1/2   1   5     -40.75384492       -61969.103     0.340
   8   2p3/2  1/2  -2   3     -40.12024368        11820.358     0.325
   8   2p1/2  1/2   1   3     -40.75195083        61795.804    -0.324
   8   2p3/2  3/2  -2   3     -40.12219231        35183.369     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49394270       -29944.318    -1.000
   8   3s1/2  1/2  -1   3      -4.51133458        29962.306     1.000
                                                     17.988    -0.000

   8   3p3/2 -3/2  -2  14      -2.38647983        -4286.011    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134734        -1242.200    -0.506
   8   3p1/2 -1/2   1   5      -2.47531379        -7757.648     0.506
   8   3p3/2  1/2  -2   4      -2.39686203         1783.108     0.119
   8   3p1/2  1/2   1   4      -2.46977319         7212.672    -0.119
   8   3p3/2  3/2  -2   3      -2.40338043         4290.080     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.415
                                      (S)           -24.522
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001584


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330453172
                  INT       -0.0330453172     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002089120
                  INT       -0.0002089120     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056524
                  INT        0.0000056524     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191051466
                  INT       -0.0191051466     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010553870
                  INT       -0.0010553870     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001121044
                  INT       -0.0001121044     RAT   1.0000000000
 IT   3  charge   DNS        0.0056355595
                  INT        0.0056355595     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041986686
                  INT       -0.0041986686     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000752444
                  INT        0.0000752444     RAT   1.0000000000
 IT   4  charge   DNS        0.0164785816
                  INT        0.0164785816     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040948756
                  INT       -0.0040948756     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159656
                  INT       -0.0000159656     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699648
                  INT       -0.0332699648     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002790570
                  INT       -0.0002790570     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005197
                  INT        0.0000005197     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523784338
                  INT       -0.0523784338     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010772790
                  INT       -0.0010772790     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000159406
                  INT        0.0000159406     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486027715
                  INT       -0.0486027715     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001749231
                  INT       -0.0001749231     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000898114
                  INT       -0.0000898114     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344771252
                  INT       -0.0344771252     RAT   1.0000000000
 IT   8  spin     DNS        0.0062312946
                  INT        0.0062312946     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004840306
                  INT       -0.0004840306     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995951
 <SCF>:     TOTDOSEF    28.9762357231  TOTDOSEFX   28.9762357231

 <CHRDNS>:  TOTNOS       8.9999995951  DQ          -0.0000004049
 <CHRDNS>:  TOTDOS      28.9762357231  TOTDOSX     28.9762357231


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000040 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989093


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.85 s      0.01
  p    1.4795   1.5336    0.0223  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0399   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3677   2.9643    0.0727  -0.0000  -0.00116 -0.00002    -1.87 v+c   -1.86
 E_band         1.28639052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.89 s      1.26
  p    2.5369   0.6582   -0.0196  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5777   2.6067   -0.8337  -0.0132   0.04122 -0.00039    -0.04 cor    1.25
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6323   3.8951   -0.8439  -0.0139   0.04109 -0.00042    -2.99 v+c   -1.74
 E_band         2.22561647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.75 s      5.35
  p    2.3468   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1354   3.5932   -0.3620  -0.0551   0.01357  0.00079     0.41 cor    5.33
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9824   4.9877   -0.3600  -0.0572   0.01356  0.00077    -5.38 v+c   -0.05
 E_band         2.87468485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.34 s      9.84
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0994   4.5978    0.2743  -0.0983  -0.01787  0.00085     0.73 cor    9.79
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8628   6.0656    0.2815  -0.1015  -0.01783  0.00083    -7.62 v+c    2.17
 E_band         3.50521440 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.34 s      0.05
  p    1.4093   1.5386    0.0225  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0140  -0.0018   0.00122 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8376   3.0146    0.0157  -0.0024   0.00094  0.00000     1.37 v+c    1.41
 E_band         1.26222769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.30
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3536   2.5898    0.2816  -0.0028  -0.01311  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8138   3.9391    0.2992  -0.0051  -0.01351  0.00009    -0.68 v+c   -0.39
 E_band         2.15844049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.79
  p    1.8156   0.7871    0.0136  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3609   3.5850    0.5305   0.0186  -0.01803 -0.00058    -0.23 cor   -1.78
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7236   5.0295    0.5503   0.0171  -0.01844 -0.00057     0.66 v+c   -1.12
 E_band         2.80032424 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0072   0.0024  -0.00000 -0.00000    13.93 s    -24.52
  p    1.8037   0.8184    0.0108   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2917   4.6082    0.8389   0.2454   0.07635 -0.00363    -2.43 cor  -24.42
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6354   6.1095    0.8563   0.2497   0.07600 -0.00365    11.46 v+c  -12.95
 E_band         3.45140338 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9762   9.0000             0.0194           -0.00062
 E_band         4.88188576 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964322897438345     
 <SCF>:   QEL    21.895126815554164     
 <SCF>:   QEL    22.987733333823403     
 <SCF>:   QEL    24.065612025466901     
 <SCF>:   QEL    13.014625111720028     
 <SCF>:   QEL    21.939064901645118     
 <SCF>:   QEL    23.029492744548804     
 <SCF>:   QEL    24.109477066273207     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328600

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.5957D-07     B =  1.5290D-07
     rms-error for type  2:  V =  1.4417D-06     B =  3.0316D-07
     rms-error for type  3:  V =  1.0401D-06     B =  7.8138D-07
     rms-error for type  4:  V =  5.1680D-07     B =  1.3111D-06
     rms-error for type  5:  V =  8.8483D-07     B =  6.8040D-07
     rms-error for type  6:  V =  3.9920D-07     B =  3.7756D-07
     rms-error for type  7:  V =  1.9727D-07     B =  9.4706D-07
     rms-error for type  8:  V =  1.8285D-06     B =  2.7840D-06
     iter. 225     average:  V =  1.8285D-06     B =  2.7840D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 225 ERR 0.183E-05 0.278E-05 EF  0.69989  0.00000 D  28.976 M   0.0194  -0.0006
     ETOT      -3090.30328600    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994056
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619733     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488664     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161371     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716978
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056098     2     2    core     -
          V      7  23   2  s  1/2     -43.012077     2     4    core     -
          V      7  23   2  p  1/2     -36.136351
          V      7  23   2  p  3/2     -35.616062     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035703     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220237     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064588     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752886
          Cr     8  24   2  p  3/2     -40.119287     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502639     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471718
          Cr     8  24   3  p  3/2      -2.394930     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722198      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719976       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099538       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097088        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174816        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173852        -1182.162    -0.332
   1   2p1/2 -1/2   1   5      -3.99405074        -6004.228     0.332
   1   2p3/2  1/2  -2   3      -3.96172889         1180.395     0.334
   1   2p1/2  1/2   1   3      -3.99406038         6005.994    -0.334
   1   2p3/2  3/2  -2   3      -3.96171926         3543.832     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    -355.61973750     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972937      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038436      -154129.174    -0.999
   2   2s1/2  1/2  -1   3     -38.13010743       154130.649     0.999
                                                      1.475    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321611       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314218        -8619.277    -0.332
   2   2p1/2 -1/2   1   5     -31.68606996       -45064.456     0.331
   2   2p3/2  1/2  -2   3     -31.26306828         8611.712     0.333
   2   2p1/2  1/2   1   3     -31.68614247        45071.768    -0.332
   2   2p3/2  3/2  -2   3     -31.26299441        25846.599     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830122       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749589        21220.301     1.000
                                                     -0.252     0.000

   2   3p3/2 -3/2  -2  14      -1.63640080        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613310        -1002.806    -0.318
   2   3p1/2 -1/2   1   5      -1.68396537        -5172.653     0.318
   2   3p3/2  1/2  -2   3      -1.63586836          975.294     0.348
   2   3p1/2  1/2   1   3      -1.68423055         5200.226    -0.348
   2   3p3/2  3/2  -2   3      -1.63560650         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.251
                                      (S)             1.261
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000600

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932089     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930866      2023733.385     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532785      -180154.241    -0.998
   3   2s1/2  1/2  -1   3     -42.98396497       180161.714     0.998
                                                      7.473    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925188       -30275.479    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889310       -10109.562    -0.331
   3   2p1/2 -1/2   1   5     -36.10883197       -52996.618     0.330
   3   2p3/2  1/2  -2   3     -35.58853481        10074.618     0.335
   3   2p1/2  1/2   1   3     -36.10918286        53030.280    -0.334
   3   2p3/2  3/2  -2   3     -35.58817699        30276.744     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93341845       -25388.196    -1.000
   3   3s1/2  1/2  -1   3      -3.92987401        25385.881     1.000
                                                     -2.316     0.000

   3   3p3/2 -3/2  -2  14      -2.01584977        -3599.248    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464885        -1261.560    -0.282
   3   3p1/2 -1/2   1   5      -2.07500337        -6259.526     0.281
   3   3p3/2  1/2  -2   4      -2.01349404         1147.153     0.382
   3   3p1/2  1/2   1   4      -2.07616162         6374.465    -0.382
   3   3p3/2  3/2  -2   3      -2.01238041         3598.704     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.325
                                      (S)             5.355
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001057

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357839     -2312159.030    -0.990
   4   1s1/2  1/2  -1   2    -430.20355204      2312159.532     0.990
                                                      0.503    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049267      -209100.758    -0.998
   4   2s1/2  1/2  -1   3     -48.04754463       209117.116     0.998
                                                     16.357    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479421       -35185.100    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402122       -11764.925    -0.329
   4   2p1/2 -1/2   1   5     -40.73685385       -61848.308     0.328
   4   2p3/2  1/2  -2   3     -40.10325007        11693.114     0.336
   4   2p1/2  1/2   1   3     -40.73760805        61917.316    -0.335
   4   2p3/2  3/2  -2   3     -40.10248075        35187.861     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49213013       -29942.764    -1.000
   4   3s1/2  1/2  -1   3      -4.48519699        29935.742     1.000
                                                     -7.022     0.000

   4   3p3/2 -3/2  -2  14      -2.38506777        -4285.039    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268429        -1547.956    -0.252
   4   3p1/2 -1/2   1   5      -2.45740772        -7441.388     0.251
   4   3p3/2  1/2  -2   4      -2.38044453         1335.356     0.408
   4   3p1/2  1/2   1   4      -2.45965759         7655.567    -0.408
   4   3p3/2  3/2  -2   3      -2.37832528         4283.457     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.793
                                      (S)             9.837
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000817

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299624      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300303       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998088       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998386        23351.218     1.000
                                                      0.025    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092665        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092749        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328376        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092834         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328290         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092919         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856563     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855274      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139061      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135048       154128.748     0.999
                                                      0.157    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400741       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399504        -8615.921    -0.333
   6   2p1/2 -1/2   1   5     -31.71697143       -45066.396     0.332
   6   2p3/2  1/2  -2   3     -31.29398267         8614.653     0.333
   6   2p1/2  1/2   1   3     -31.71698367        45067.640    -0.332
   6   2p3/2  3/2  -2   2     -31.29397030        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226120       -21258.554    -1.000
   6   3s1/2  1/2  -1   3      -3.39213081        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837622        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65833001         -994.065    -0.331
   6   3p1/2 -1/2   1   5      -1.70655586        -5199.437     0.331
   6   3p3/2  1/2  -2   3      -1.65828388          989.282     0.336
   6   3p1/2  1/2   1   3      -1.70660180         5204.183    -0.336
   6   3p3/2  3/2  -2   3      -1.65823784         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.295
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610177     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609362      2023733.603     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183520      -180159.431    -0.998
   7   2s1/2  1/2  -1   3     -43.01231783       180156.725     0.998
                                                     -2.706     0.000

   7   2p3/2 -3/2  -2   9     -35.61587375       -30276.197    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599891       -10085.890    -0.333
   7   2p1/2 -1/2   1   5     -36.13641217       -53019.101     0.332
   7   2p3/2  1/2  -2   3     -35.61612414        10098.101     0.332
   7   2p1/2  1/2   1   3     -36.13628966        53007.356    -0.331
   7   2p3/2  3/2  -2   3     -35.61624942        30275.738     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399219       -25415.227    -1.000
   7   3s1/2  1/2  -1   3      -3.95523034        25416.171     1.000
                                                      0.944    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510081        -3605.855    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549685        -1182.737    -0.350
   7   3p1/2 -1/2   1   5      -2.09747688        -6352.957     0.350
   7   3p3/2  1/2  -2   3      -2.03589804         1222.374     0.316
   7   3p1/2  1/2   1   3      -2.09707423         6313.088    -0.315
   7   3p3/2  3/2  -2   3      -2.03630457         3606.090     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.778
                                      (S)            -1.787
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000231

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021939     -2312163.061    -0.990
   8   1s1/2  1/2  -1   2    -430.22025537      2312161.852     0.990
                                                     -1.209     0.000

   8   2s1/2 -1/2  -1   7     -48.06087941      -209131.046    -0.998
   8   2s1/2  1/2  -1   3     -48.06829785       209089.745     0.998
                                                    -41.301     0.000

   8   2p3/2 -3/2  -2   9     -40.11638127       -35190.345    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830674       -11639.980    -0.341
   8   2p1/2 -1/2   1   5     -40.75384491       -61969.101     0.340
   8   2p3/2  1/2  -2   3     -40.12024367        11820.357     0.325
   8   2p1/2  1/2   1   3     -40.75195085        61795.805    -0.324
   8   2p3/2  3/2  -2   3     -40.12219227        35183.369     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49394284       -29944.318    -1.000
   8   3s1/2  1/2  -1   3      -4.51133445        29962.306     1.000
                                                     17.988    -0.000

   8   3p3/2 -3/2  -2  14      -2.38647996        -4286.011    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134741        -1242.202    -0.506
   8   3p1/2 -1/2   1   5      -2.47531373        -7757.646     0.506
   8   3p3/2  1/2  -2   4      -2.39686202         1783.101     0.119
   8   3p1/2  1/2   1   4      -2.46977321         7212.679    -0.119
   8   3p3/2  3/2  -2   3      -2.40338030         4290.080     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.415
                                      (S)           -24.522
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001584


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330453220
                  INT       -0.0330453220     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002089088
                  INT       -0.0002089088     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056524
                  INT        0.0000056524     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191051184
                  INT       -0.0191051184     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010553744
                  INT       -0.0010553744     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001121026
                  INT       -0.0001121026     RAT   1.0000000000
 IT   3  charge   DNS        0.0056355644
                  INT        0.0056355644     RAT   1.0000000000
 IT   3  spin     DNS       -0.0041986042
                  INT       -0.0041986042     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000752432
                  INT        0.0000752432     RAT   1.0000000000
 IT   4  charge   DNS        0.0164785727
                  INT        0.0164785727     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040948114
                  INT       -0.0040948114     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159654
                  INT       -0.0000159654     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699667
                  INT       -0.0332699667     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002790528
                  INT       -0.0002790528     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005197
                  INT        0.0000005197     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523784411
                  INT       -0.0523784411     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010772626
                  INT       -0.0010772626     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000159402
                  INT        0.0000159402     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486027871
                  INT       -0.0486027871     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001749211
                  INT       -0.0001749211     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000898102
                  INT       -0.0000898102     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344771595
                  INT       -0.0344771595     RAT   1.0000000000
 IT   8  spin     DNS        0.0062311976
                  INT        0.0062311976     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004840237
                  INT       -0.0004840237     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999827
 <SCF>:     TOTDOSEF    28.9762301019  TOTDOSEFX   28.9762301019

 <CHRDNS>:  TOTNOS       8.9999999827  DQ          -0.0000000173
 <CHRDNS>:  TOTDOS      28.9762301019  TOTDOSX     28.9762301019


 *******************************************************************************

 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    0.69989093


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.85 s      0.01
  p    1.4795   1.5336    0.0223  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0399   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3677   2.9643    0.0727  -0.0000  -0.00116 -0.00002    -1.87 v+c   -1.86
 E_band         1.28639051 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.89 s      1.26
  p    2.5369   0.6582   -0.0196  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5777   2.6067   -0.8337  -0.0132   0.04122 -0.00039    -0.04 cor    1.25
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6323   3.8951   -0.8439  -0.0139   0.04109 -0.00042    -2.99 v+c   -1.74
 E_band         2.22561649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.75 s      5.35
  p    2.3468   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1354   3.5932   -0.3620  -0.0551   0.01357  0.00079     0.41 cor    5.33
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9824   4.9877   -0.3600  -0.0572   0.01356  0.00077    -5.38 v+c   -0.05
 E_band         2.87468486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.34 s      9.84
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0994   4.5978    0.2743  -0.0983  -0.01787  0.00085     0.73 cor    9.79
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8628   6.0656    0.2815  -0.1015  -0.01783  0.00083    -7.62 v+c    2.17
 E_band         3.50521441 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.34 s      0.05
  p    1.4093   1.5386    0.0225  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0140  -0.0018   0.00122 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8376   3.0146    0.0157  -0.0024   0.00094  0.00000     1.37 v+c    1.41
 E_band         1.26222769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.30
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3536   2.5898    0.2816  -0.0028  -0.01310  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8138   3.9391    0.2992  -0.0051  -0.01351  0.00009    -0.68 v+c   -0.39
 E_band         2.15844049 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.79
  p    1.8156   0.7871    0.0136  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3609   3.5850    0.5305   0.0186  -0.01803 -0.00058    -0.23 cor   -1.78
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7236   5.0295    0.5503   0.0171  -0.01844 -0.00057     0.66 v+c   -1.12
 E_band         2.80032423 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0072   0.0024  -0.00000 -0.00000    13.93 s    -24.52
  p    1.8037   0.8184    0.0108   0.0023  -0.00042 -0.00002    -0.05 ns     0.11
  d   21.2917   4.6082    0.8389   0.2454   0.07635 -0.00363    -2.43 cor  -24.42
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6354   6.1095    0.8563   0.2497   0.07600 -0.00365    11.46 v+c  -12.95
 E_band         3.45140337 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9762   9.0000             0.0194           -0.00062
 E_band         4.88188577 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964322895700743     
 <SCF>:   QEL    21.895126849984425     
 <SCF>:   QEL    22.987733349166316     
 <SCF>:   QEL    24.065612036307957     
 <SCF>:   QEL    13.014625112376065     
 <SCF>:   QEL    21.939064906380679     
 <SCF>:   QEL    23.029492743631415     
 <SCF>:   QEL    24.109477024365351     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463   0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328600

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.2149D-07     B =  1.5807D-07
     rms-error for type  2:  V =  1.7234D-06     B =  2.9832D-07
     rms-error for type  3:  V =  1.1273D-06     B =  7.9161D-07
     rms-error for type  4:  V =  5.1598D-07     B =  1.3075D-06
     rms-error for type  5:  V =  9.7437D-07     B =  6.8887D-07
     rms-error for type  6:  V =  5.3866D-07     B =  3.8034D-07
     rms-error for type  7:  V =  2.5350D-07     B =  9.4864D-07
     rms-error for type  8:  V =  2.3376D-06     B =  2.8074D-06
     iter. 226     average:  V =  2.3376D-06     B =  2.8074D-06

     execution time for last iteration        13.390 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 226 ERR 0.234E-05 0.281E-05 EF  0.69989  0.00000 D  28.976 M   0.0194  -0.0006
     ETOT      -3090.30328600    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961734     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049019     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.413000     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706579
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056098     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136351
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035703     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220237     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064588     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752885
          Cr     8  24   2  p  3/2     -40.119286     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502638     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471717
          Cr     8  24   3  p  3/2      -2.394929     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722192      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719968       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099531       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097078        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174810        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173845        -1182.163    -0.332
   1   2p1/2 -1/2   1   5      -3.99405066        -6004.227     0.332
   1   2p3/2  1/2  -2   3      -3.96172880         1180.394     0.334
   1   2p1/2  1/2   1   3      -3.99406030         6005.995    -0.334
   1   2p3/2  3/2  -2   3      -3.96171916         3543.832     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    -355.61973760     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972946      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038456      -154129.173    -0.999
   2   2s1/2  1/2  -1   3     -38.13010735       154130.650     0.999
                                                      1.476    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321629       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314229        -8619.281    -0.332
   2   2p1/2 -1/2   1   5     -31.68606999       -45064.452     0.331
   2   2p3/2  1/2  -2   3     -31.26306831         8611.708     0.333
   2   2p1/2  1/2   1   3     -31.68614258        45071.772    -0.332
   2   2p3/2  3/2  -2   3     -31.26299436        25846.600     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830169       -21220.553    -1.000
   2   3s1/2  1/2  -1   3      -3.36749556        21220.301     1.000
                                                     -0.252     0.000

   2   3p3/2 -3/2  -2  14      -1.63640127        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613330        -1002.821    -0.318
   2   3p1/2 -1/2   1   5      -1.68396531        -5172.638     0.318
   2   3p3/2  1/2  -2   3      -1.63586830          975.281     0.348
   2   3p1/2  1/2   1   3      -1.68423076         5200.239    -0.348
   2   3p3/2  3/2  -2   3      -1.63560618         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.253
                                      (S)             1.262
  *********************************************************


          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    -392.02932088     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930863      2023733.385     0.991
                                                      0.197    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532845      -180154.238    -0.998
   3   2s1/2  1/2  -1   3     -42.98396420       180161.718     0.998
                                                      7.481    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925235       -30275.479    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889321       -10109.579    -0.331
   3   2p1/2 -1/2   1   5     -36.10883172       -52996.601     0.330
   3   2p3/2  1/2  -2   3     -35.58853455        10074.601     0.335
   3   2p1/2  1/2   1   3     -36.10918296        53030.297    -0.334
   3   2p3/2  3/2  -2   3     -35.58817638        30276.744     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93342017       -25388.197    -1.000
   3   3s1/2  1/2  -1   3      -3.92987215        25385.879     1.000
                                                     -2.318     0.000

   3   3p3/2 -3/2  -2  14      -2.01585145        -3599.248    -1.000
   3   3p3/2 -1/2  -2   4      -2.01464928        -1261.627    -0.282
   3   3p1/2 -1/2   1   5      -2.07500281        -6259.459     0.281
   3   3p3/2  1/2  -2   4      -2.01349330         1147.105     0.382
   3   3p1/2  1/2   1   4      -2.07616222         6374.513    -0.382
   3   3p3/2  3/2  -2   3      -2.01237859         3598.704     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.331
                                      (S)             5.360
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001058

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357837     -2312159.030    -0.990
   4   1s1/2  1/2  -1   2    -430.20355198      2312159.533     0.990
                                                      0.503    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049403      -209100.750    -0.998
   4   2s1/2  1/2  -1   3     -48.04754303       209117.124     0.998
                                                     16.373    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479527       -35185.098    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402150       -11764.962    -0.329
   4   2p1/2 -1/2   1   5     -40.73685337       -61848.273     0.328
   4   2p3/2  1/2  -2   3     -40.10324957        11693.078     0.336
   4   2p1/2  1/2   1   3     -40.73760833        61917.351    -0.335
   4   2p3/2  3/2  -2   3     -40.10247947        35187.862     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49213352       -29942.767    -1.000
   4   3s1/2  1/2  -1   3      -4.48519341        29935.738     1.000
                                                     -7.029     0.000

   4   3p3/2 -3/2  -2  14      -2.38507108        -4285.040    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268506        -1548.091    -0.252
   4   3p1/2 -1/2   1   5      -2.45740677        -7441.252     0.251
   4   3p3/2  1/2  -2   4      -2.38044305         1335.275     0.408
   4   3p1/2  1/2   1   4      -2.45965890         7655.649    -0.408
   4   3p3/2  3/2  -2   3      -2.37832180         4283.456     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.803
                                      (S)             9.847
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000818

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299615      -345275.417    -0.997
   5   1s1/2  1/2  -1   2    -109.41300295       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998081       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998380        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092658        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092742        -1182.340    -0.333
   5   2p1/2 -1/2   1   6      -4.01328369        -6010.931     0.333
   5   2p3/2  1/2  -2   3      -3.98092827         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328283         6010.770    -0.333
   5   2p3/2  3/2  -2   2      -3.98092912         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856557     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855266      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139055      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135037       154128.748     0.999
                                                      0.157    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400735       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399496        -8615.922    -0.333
   6   2p1/2 -1/2   1   5     -31.71697134       -45066.396     0.332
   6   2p3/2  1/2  -2   3     -31.29398258         8614.652     0.333
   6   2p1/2  1/2   1   3     -31.71698360        45067.641    -0.332
   6   2p3/2  3/2  -2   2     -31.29397020        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226119       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39213067        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837622        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832996         -994.068    -0.331
   6   3p1/2 -1/2   1   5      -1.70655576        -5199.435     0.331
   6   3p3/2  1/2  -2   3      -1.65828378          989.279     0.336
   6   3p1/2  1/2   1   3      -1.70660175         5204.186    -0.336
   6   3p3/2  3/2  -2   3      -1.65823769         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.293
                                      (S)             0.296
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000251

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610169     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609354      2023733.603     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183485      -180159.432    -0.998
   7   2s1/2  1/2  -1   3     -43.01231796       180156.724     0.998
                                                     -2.709     0.000

   7   2p3/2 -3/2  -2   9     -35.61587345       -30276.198    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599874       -10085.884    -0.333
   7   2p1/2 -1/2   1   5     -36.13641213       -53019.107     0.332
   7   2p3/2  1/2  -2   3     -35.61612409        10098.107     0.332
   7   2p1/2  1/2   1   3     -36.13628949        53007.350    -0.331
   7   2p3/2  3/2  -2   3     -35.61624950        30275.737     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95399147       -25415.227    -1.000
   7   3s1/2  1/2  -1   3      -3.95523086        25416.171     1.000
                                                      0.945    -0.000

   7   3p3/2 -3/2  -2  14      -2.03510010        -3605.855    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549654        -1182.718    -0.350
   7   3p1/2 -1/2   1   5      -2.09747699        -6352.976     0.350
   7   3p3/2  1/2  -2   3      -2.03589813         1222.395     0.316
   7   3p1/2  1/2   1   3      -2.09707394         6313.067    -0.315
   7   3p3/2  3/2  -2   3      -2.03630508         3606.090     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.779
                                      (S)            -1.789
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000231

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021860     -2312163.062    -0.990
   8   1s1/2  1/2  -1   2    -430.22025462      2312161.852     0.990
                                                     -1.210     0.000

   8   2s1/2 -1/2  -1   7     -48.06087485      -209131.067    -0.998
   8   2s1/2  1/2  -1   3     -48.06830072       209089.724     0.998
                                                    -41.343     0.000

   8   2p3/2 -3/2  -2   9     -40.11637752       -35190.348    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830491       -11639.892    -0.341
   8   2p1/2 -1/2   1   5     -40.75384505       -61969.186     0.340
   8   2p3/2  1/2  -2   3     -40.12024378        11820.450     0.325
   8   2p1/2  1/2   1   3     -40.75194909        61795.716    -0.324
   8   2p3/2  3/2  -2   3     -40.12219435        35183.365     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49393358       -29944.307    -1.000
   8   3s1/2  1/2  -1   3      -4.51134264        29962.313     1.000
                                                     18.006    -0.000

   8   3p3/2 -3/2  -2  14      -2.38647099        -4286.009    -1.000
   8   3p3/2 -1/2  -2   4      -2.39134262        -1242.084    -0.506
   8   3p1/2 -1/2   1   5      -2.47531754        -7757.765     0.506
   8   3p3/2  1/2  -2   4      -2.39686253         1783.544     0.118
   8   3p1/2  1/2   1   4      -2.46977169         7212.233    -0.118
   8   3p3/2  3/2  -2   3      -2.40338829         4290.082     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.440
                                      (S)           -24.547
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001585


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330452441
                  INT       -0.0330452441     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002091135
                  INT       -0.0002091135     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056576
                  INT        0.0000056576     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191056994
                  INT       -0.0191056994     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010563925
                  INT       -0.0010563925     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001122116
                  INT       -0.0001122116     RAT   1.0000000000
 IT   3  charge   DNS        0.0056354415
                  INT        0.0056354415     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042027867
                  INT       -0.0042027867     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000753208
                  INT        0.0000753208     RAT   1.0000000000
 IT   4  charge   DNS        0.0164784543
                  INT        0.0164784543     RAT   1.0000000000
 IT   4  spin     DNS       -0.0040988925
                  INT       -0.0040988925     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000159794
                  INT       -0.0000159794     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699560
                  INT       -0.0332699560     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002793269
                  INT       -0.0002793269     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005200
                  INT        0.0000005200     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523783622
                  INT       -0.0523783622     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010783221
                  INT       -0.0010783221     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000159565
                  INT        0.0000159565     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486024966
                  INT       -0.0486024966     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001750664
                  INT       -0.0001750664     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000898979
                  INT       -0.0000898979     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344759268
                  INT       -0.0344759268     RAT   1.0000000000
 IT   8  spin     DNS        0.0062374421
                  INT        0.0062374421     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004844839
                  INT       -0.0004844839     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999989454
 <SCF>:     TOTDOSEF    28.9762853596  TOTDOSEFX   28.9762853596

 <CHRDNS>:  TOTNOS       8.9999989454  DQ          -0.0000010546
 <CHRDNS>:  TOTDOS      28.9762853596  TOTDOSX     28.9762853596


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000105 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69989097


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.85 s      0.01
  p    1.4795   1.5336    0.0223  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0399   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0727  -0.0000  -0.00116 -0.00002    -1.87 v+c   -1.87
 E_band         1.28639076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.89 s      1.26
  p    2.5369   0.6582   -0.0197  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5778   2.6067   -0.8345  -0.0132   0.04126 -0.00039    -0.04 cor    1.25
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6324   3.8951   -0.8448  -0.0140   0.04113 -0.00042    -3.00 v+c   -1.74
 E_band         2.22561633 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.76 s      5.36
  p    2.3468   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1355   3.5932   -0.3623  -0.0551   0.01358  0.00079     0.41 cor    5.33
  f    0.3562   0.0633    0.0080   0.0006  -0.00020  0.00002   -0.01
 sum  19.9825   4.9877   -0.3603  -0.0572   0.01357  0.00077    -5.38 v+c   -0.05
 E_band         2.87468502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.34 s      9.85
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0994   4.5978    0.2746  -0.0984  -0.01789  0.00085     0.73 cor    9.80
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8629   6.0656    0.2818  -0.1016  -0.01785  0.00083    -7.63 v+c    2.17
 E_band         3.50521434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.34 s      0.05
  p    1.4093   1.5386    0.0225  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0140  -0.0018   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8376   3.0146    0.0157  -0.0024   0.00094  0.00000     1.37 v+c    1.41
 E_band         1.26222784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0070  -0.0002  -0.00000  0.00000    -0.74 s      0.30
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3536   2.5898    0.2819  -0.0028  -0.01312  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8139   3.9391    0.2995  -0.0051  -0.01352  0.00009    -0.68 v+c   -0.39
 E_band         2.15844072 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.79
  p    1.8156   0.7871    0.0136  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3609   3.5850    0.5310   0.0186  -0.01805 -0.00058    -0.23 cor   -1.78
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7236   5.0295    0.5509   0.0171  -0.01846 -0.00057     0.66 v+c   -1.12
 E_band         2.80032464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0072   0.0024  -0.00000 -0.00000    13.95 s    -24.55
  p    1.8037   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2916   4.6082    0.8397   0.2457   0.07643 -0.00363    -2.43 cor  -24.44
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6353   6.1095    0.8571   0.2499   0.07607 -0.00365    11.47 v+c  -12.97
 E_band         3.45140228 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9763   9.0000             0.0195           -0.00062
 E_band         4.88188585 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323020901100     
 <SCF>:   QEL    21.895126667260708     
 <SCF>:   QEL    22.987733305107316     
 <SCF>:   QEL    24.065611969765111     
 <SCF>:   QEL    13.014625152332293     
 <SCF>:   QEL    21.939064951800606     
 <SCF>:   QEL    23.029492829175254     
 <SCF>:   QEL    24.109476750823831     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93906  -0.06094  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328601

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.1065D-07     B =  1.3841D-07
     rms-error for type  2:  V =  9.4101D-07     B =  3.3417D-07
     rms-error for type  3:  V =  7.7309D-07     B =  7.0768D-07
     rms-error for type  4:  V =  4.6218D-07     B =  1.3028D-06
     rms-error for type  5:  V =  6.6121D-07     B =  6.6540D-07
     rms-error for type  6:  V =  2.3607D-07     B =  3.4732D-07
     rms-error for type  7:  V =  1.6120D-07     B =  9.6462D-07
     rms-error for type  8:  V =  1.3232D-06     B =  2.5796D-06
     iter. 227     average:  V =  1.3232D-06     B =  2.5796D-06

     execution time for last iteration        13.385 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 227 ERR 0.132E-05 0.258E-05 EF  0.69989  0.00000 D  28.976 M   0.0195  -0.0006
     ETOT      -3090.30328601    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387211     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686106
          Ti     2  22   2  p  3/2     -31.263105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075539
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293989     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220235     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064586     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752883
          Cr     8  24   2  p  3/2     -40.119284     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502637     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471716
          Cr     8  24   3  p  3/2      -2.394928     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722176      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719947       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099515       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097056        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174794        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173826        -1182.165    -0.332
   1   2p1/2 -1/2   1   5      -3.99405045        -6004.225     0.332
   1   2p3/2  1/2  -2   3      -3.96172860         1180.392     0.334
   1   2p1/2  1/2   1   3      -3.99406012         6005.997    -0.334
   1   2p3/2  3/2  -2   3      -3.96171893         3543.832     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    -355.61973787     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61972971      1761355.571     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038504      -154129.172    -0.999
   2   2s1/2  1/2  -1   3     -38.13010718       154130.651     0.999
                                                      1.480    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321671       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314254        -8619.290    -0.332
   2   2p1/2 -1/2   1   5     -31.68607007       -45064.444     0.331
   2   2p3/2  1/2  -2   3     -31.26306839         8611.699     0.333
   2   2p1/2  1/2   1   3     -31.68614283        45071.780    -0.332
   2   2p3/2  3/2  -2   3     -31.26299427        25846.600     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830281       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749478        21220.301     1.000
                                                     -0.253     0.000

   2   3p3/2 -3/2  -2  14      -1.63640238        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613377        -1002.855    -0.318
   2   3p1/2 -1/2   1   5      -1.68396519        -5172.604     0.318
   2   3p3/2  1/2  -2   3      -1.63586815          975.250     0.348
   2   3p1/2  1/2   1   3      -1.68423126         5200.269    -0.348
   2   3p3/2  3/2  -2   3      -1.63560542         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.256
                                      (S)             1.265
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000602

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932088     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930860      2023733.386     0.991
                                                      0.198    -0.000

   3   2s1/2 -1/2  -1   7     -42.98532991      -180154.229    -0.998
   3   2s1/2  1/2  -1   3     -42.98396238       180161.727     0.998
                                                      7.499    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925347       -30275.477    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889347       -10109.622    -0.331
   3   2p1/2 -1/2   1   5     -36.10883114       -52996.561     0.330
   3   2p3/2  1/2  -2   3     -35.58853395        10074.559     0.335
   3   2p1/2  1/2   1   3     -36.10918322        53030.338    -0.334
   3   2p3/2  3/2  -2   3     -35.58817492        30276.746     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93342425       -25388.200    -1.000
   3   3s1/2  1/2  -1   3      -3.92986772        25385.876     1.000
                                                     -2.324     0.000

   3   3p3/2 -3/2  -2  14      -2.01585545        -3599.249    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465029        -1261.787    -0.281
   3   3p1/2 -1/2   1   5      -2.07500147        -6259.298     0.281
   3   3p3/2  1/2  -2   4      -2.01349155         1146.989     0.382
   3   3p1/2  1/2   1   4      -2.07616365         6374.629    -0.382
   3   3p3/2  3/2  -2   3      -2.01237426         3598.703     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.343
                                      (S)             5.373
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001060

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357833     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355188      2312159.534     0.990
                                                      0.504    -0.000

   4   2s1/2 -1/2  -1   7     -48.05049730      -209100.731    -0.998
   4   2s1/2  1/2  -1   3     -48.04753921       209117.144     0.998
                                                     16.413    -0.000

   4   2p3/2 -3/2  -2   9     -40.10479780       -35185.095    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402216       -11765.049    -0.329
   4   2p1/2 -1/2   1   5     -40.73685222       -61848.189     0.328
   4   2p3/2  1/2  -2   3     -40.10324838        11692.993     0.336
   4   2p1/2  1/2   1   3     -40.73760899        61917.433    -0.335
   4   2p3/2  3/2  -2   3     -40.10247644        35187.866     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49214161       -29942.775    -1.000
   4   3s1/2  1/2  -1   3      -4.48518485        29935.729     1.000
                                                     -7.046     0.000

   4   3p3/2 -3/2  -2  14      -2.38507896        -4285.041    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268688        -1548.413    -0.251
   4   3p1/2 -1/2   1   5      -2.45740451        -7440.928     0.251
   4   3p3/2  1/2  -2   4      -2.38043954         1335.083     0.408
   4   3p1/2  1/2   1   4      -2.45966200         7655.842    -0.408
   4   3p3/2  3/2  -2   3      -2.37831349         4283.454     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.826
                                      (S)             9.871
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000820

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299593      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300276       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998064       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998363        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092640        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092725        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328352        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092810         1182.496     0.333
   5   2p1/2  1/2   1   3      -4.01328265         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092895         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856541     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855247      1761353.695     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139039      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16135011       154128.748     0.999
                                                      0.157    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400719       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399477        -8615.923    -0.333
   6   2p1/2 -1/2   1   5     -31.71697112       -45066.394     0.332
   6   2p3/2  1/2  -2   3     -31.29398236         8614.651     0.333
   6   2p1/2  1/2   1   3     -31.71698341        45067.642    -0.332
   6   2p3/2  3/2  -2   2     -31.29396995        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226116       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39213033        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837621        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832983         -994.074    -0.331
   6   3p1/2 -1/2   1   5      -1.70655553        -5199.429     0.331
   6   3p3/2  1/2  -2   3      -1.65828354          989.274     0.336
   6   3p1/2  1/2   1   3      -1.70660163         5204.191    -0.336
   6   3p3/2  3/2  -2   3      -1.65823735         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.294
                                      (S)             0.296
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000252

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610150     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609333      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183401      -180159.436    -0.998
   7   2s1/2  1/2  -1   3     -43.01231828       180156.721     0.998
                                                     -2.715     0.000

   7   2p3/2 -3/2  -2   9     -35.61587275       -30276.198    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599834       -10085.870    -0.333
   7   2p1/2 -1/2   1   5     -36.13641202       -53019.121     0.332
   7   2p3/2  1/2  -2   3     -35.61612399        10098.122     0.332
   7   2p1/2  1/2   1   3     -36.13628909        53007.336    -0.331
   7   2p3/2  3/2  -2   3     -35.61624969        30275.737     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398973       -25415.225    -1.000
   7   3s1/2  1/2  -1   3      -3.95523208        25416.172     1.000
                                                      0.947    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509841        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549578        -1182.674    -0.351
   7   3p1/2 -1/2   1   5      -2.09747725        -6353.021     0.350
   7   3p3/2  1/2  -2   3      -2.03589833         1222.445     0.316
   7   3p1/2  1/2   1   3      -2.09707323         6313.016    -0.315
   7   3p3/2  3/2  -2   3      -2.03630627         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.784
                                      (S)            -1.793
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000232

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021669     -2312163.063    -0.990
   8   1s1/2  1/2  -1   2    -430.22025279      2312161.850     0.990
                                                     -1.213     0.000

   8   2s1/2 -1/2  -1   7     -48.06086396      -209131.116    -0.998
   8   2s1/2  1/2  -1   3     -48.06830756       209089.675     0.998
                                                    -41.441     0.000

   8   2p3/2 -3/2  -2   9     -40.11636856       -35190.356    -0.998
   8   2p3/2 -1/2  -2   4     -40.11830052       -11639.682    -0.341
   8   2p1/2 -1/2   1   5     -40.75384535       -61969.387     0.340
   8   2p3/2  1/2  -2   3     -40.12024402        11820.671     0.325
   8   2p1/2  1/2   1   3     -40.75194487        61795.503    -0.323
   8   2p3/2  3/2  -2   3     -40.12219927        35183.357     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49391152       -29944.282    -1.000
   8   3s1/2  1/2  -1   3      -4.51136215        29962.331     1.000
                                                     18.049    -0.000

   8   3p3/2 -3/2  -2  14      -2.38644961        -4286.003    -1.000
   8   3p3/2 -1/2  -2   4      -2.39133119        -1241.805    -0.507
   8   3p1/2 -1/2   1   5      -2.47532662        -7758.047     0.507
   8   3p3/2  1/2  -2   4      -2.39686373         1784.600     0.118
   8   3p1/2  1/2   1   4      -2.46976808         7211.170    -0.118
   8   3p3/2  3/2  -2   3      -2.40340730         4290.086     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.498
                                      (S)           -24.605
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001589


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330450673
                  INT       -0.0330450673     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002096007
                  INT       -0.0002096007     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056702
                  INT        0.0000056702     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191070353
                  INT       -0.0191070353     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010588250
                  INT       -0.0010588250     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001124708
                  INT       -0.0001124708     RAT   1.0000000000
 IT   3  charge   DNS        0.0056351570
                  INT        0.0056351570     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042127532
                  INT       -0.0042127532     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000755060
                  INT        0.0000755060     RAT   1.0000000000
 IT   4  charge   DNS        0.0164781449
                  INT        0.0164781449     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041086142
                  INT       -0.0041086142     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160128
                  INT       -0.0000160128     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699348
                  INT       -0.0332699348     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002799800
                  INT       -0.0002799800     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005208
                  INT        0.0000005208     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523781889
                  INT       -0.0523781889     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010808448
                  INT       -0.0010808448     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000159951
                  INT        0.0000159951     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486018312
                  INT       -0.0486018312     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001754081
                  INT       -0.0001754081     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000901073
                  INT       -0.0000901073     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344730252
                  INT       -0.0344730252     RAT   1.0000000000
 IT   8  spin     DNS        0.0062523223
                  INT        0.0062523223     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004855806
                  INT       -0.0004855806     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999974160
 <SCF>:     TOTDOSEF    28.9764049606  TOTDOSEFX   28.9764049606

 <CHRDNS>:  TOTNOS       8.9999974160  DQ          -0.0000025840
 <CHRDNS>:  TOTDOS      28.9764049606  TOTDOSX     28.9764049606


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000258 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.69989106


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.86 s      0.01
  p    1.4795   1.5336    0.0224  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0400   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0086   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0729  -0.0000  -0.00116 -0.00002    -1.88 v+c   -1.87
 E_band         1.28639134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1488   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.90 s      1.27
  p    2.5370   0.6582   -0.0197  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5780   2.6067   -0.8365  -0.0133   0.04136 -0.00039    -0.04 cor    1.26
  f    0.3688   0.0666    0.0082   0.0007  -0.00018  0.00002   -0.01
 sum  20.6326   3.8951   -0.8467  -0.0140   0.04123 -0.00042    -3.00 v+c   -1.75
 E_band         2.22561600 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.77 s      5.37
  p    2.3468   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1356   3.5932   -0.3632  -0.0552   0.01361  0.00079     0.41 cor    5.34
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9827   4.9877   -0.3612  -0.0574   0.01360  0.00077    -5.40 v+c   -0.05
 E_band         2.87468545 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0014  -0.00000  0.00000    -8.36 s      9.87
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0996   4.5978    0.2753  -0.0987  -0.01793  0.00085     0.73 cor    9.83
  f    0.3438   0.0604    0.0078   0.0006  -0.00020  0.00002   -0.01
 sum  17.8630   6.0656    0.2825  -0.1018  -0.01790  0.00083    -7.65 v+c    2.18
 E_band         3.50521419 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0086   0.0004  -0.00000 -0.00000     1.34 s      0.05
  p    1.4093   1.5386    0.0225  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8665   0.3740   -0.0140  -0.0018   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0158  -0.0024   0.00094  0.00000     1.37 v+c    1.42
 E_band         1.26222819 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9023   0.7294    0.0114  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3537   2.5898    0.2826  -0.0028  -0.01315  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8140   3.9391    0.3002  -0.0051  -0.01355  0.00009    -0.68 v+c   -0.39
 E_band         2.15844128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.79
  p    1.8156   0.7871    0.0136  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3610   3.5850    0.5323   0.0187  -0.01809 -0.00058    -0.23 cor   -1.78
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7238   5.0295    0.5522   0.0171  -0.01850 -0.00057     0.66 v+c   -1.12
 E_band         2.80032561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    13.98 s    -24.61
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2912   4.6082    0.8416   0.2463   0.07661 -0.00364    -2.44 cor  -24.50
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6349   6.1095    0.8591   0.2505   0.07626 -0.00366    11.50 v+c  -13.00
 E_band         3.45139959 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9764   9.0000             0.0195           -0.00062
 E_band         4.88188607 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323320818680     
 <SCF>:   QEL    21.895126348333221     
 <SCF>:   QEL    22.987733261004692     
 <SCF>:   QEL    24.065611834120261     
 <SCF>:   QEL    13.014625247613917     
 <SCF>:   QEL    21.939065080717604     
 <SCF>:   QEL    23.029493036372049     
 <SCF>:   QEL    24.109475934195739     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328601

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.2854D-07     B =  9.2824D-08
     rms-error for type  2:  V =  3.2805D-07     B =  4.2465D-07
     rms-error for type  3:  V =  3.6073D-07     B =  4.9838D-07
     rms-error for type  4:  V =  3.6032D-07     B =  1.2973D-06
     rms-error for type  5:  V =  1.9799D-07     B =  5.9593D-07
     rms-error for type  6:  V =  1.8102D-07     B =  2.6302D-07
     rms-error for type  7:  V =  1.2741D-07     B =  9.9901D-07
     rms-error for type  8:  V =  6.6836D-07     B =  2.0105D-06
     iter. 228     average:  V =  6.6836D-07     B =  2.0105D-06

     execution time for last iteration        13.374 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 228 ERR 0.668E-06 0.201E-05 EF  0.69989  0.00000 D  28.976 M   0.0195  -0.0006
     ETOT      -3090.30328601    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109006
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220233     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064583     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752881
          Cr     8  24   2  p  3/2     -40.119281     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502635     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471715
          Cr     8  24   3  p  3/2      -2.394927     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722158      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719923       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099495       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097029        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174775        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173805        -1182.168    -0.332
   1   2p1/2 -1/2   1   5      -3.99405021        -6004.222     0.332
   1   2p3/2  1/2  -2   3      -3.96172835         1180.389     0.334
   1   2p1/2  1/2   1   3      -3.99405990         6005.999    -0.334
   1   2p3/2  3/2  -2   3      -3.96171866         3543.832     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    -355.61973820     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973001      1761355.572     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038562      -154129.170    -0.999
   2   2s1/2  1/2  -1   3     -38.13010698       154130.654     0.999
                                                      1.484    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321723       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314285        -8619.300    -0.332
   2   2p1/2 -1/2   1   5     -31.68607018       -45064.433     0.331
   2   2p3/2  1/2  -2   3     -31.26306849         8611.688     0.333
   2   2p1/2  1/2   1   3     -31.68614314        45071.791    -0.332
   2   2p3/2  3/2  -2   3     -31.26299416        25846.600     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830416       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749385        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640372        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613435        -1002.895    -0.318
   2   3p1/2 -1/2   1   5      -1.68396505        -5172.563     0.318
   2   3p3/2  1/2  -2   3      -1.63586798          975.213     0.348
   2   3p1/2  1/2   1   3      -1.68423187         5200.306    -0.348
   2   3p3/2  3/2  -2   3      -1.63560451         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.259
                                      (S)             1.269
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000604

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932088     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930857      2023733.387     0.991
                                                      0.198    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533166      -180154.218    -0.998
   3   2s1/2  1/2  -1   3     -42.98396022       180161.739     0.998
                                                      7.520    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925482       -30275.475    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889379       -10109.672    -0.331
   3   2p1/2 -1/2   1   5     -36.10883045       -52996.512     0.330
   3   2p3/2  1/2  -2   3     -35.58853324        10074.509     0.335
   3   2p1/2  1/2   1   3     -36.10918354        53030.386    -0.334
   3   2p3/2  3/2  -2   3     -35.58817319        30276.748     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93342913       -25388.203    -1.000
   3   3s1/2  1/2  -1   3      -3.92986243        25385.872     1.000
                                                     -2.330     0.000

   3   3p3/2 -3/2  -2  14      -2.01586025        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465150        -1261.979    -0.281
   3   3p1/2 -1/2   1   5      -2.07499987        -6259.105     0.281
   3   3p3/2  1/2  -2   4      -2.01348946         1146.852     0.382
   3   3p1/2  1/2   1   4      -2.07616537         6374.767    -0.382
   3   3p3/2  3/2  -2   3      -2.01236909         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.359
                                      (S)             5.388
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001063

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357830     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355178      2312159.535     0.990
                                                      0.506    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050122      -209100.708    -0.998
   4   2s1/2  1/2  -1   3     -48.04753465       209117.168     0.998
                                                     16.460    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480083       -35185.091    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402297       -11765.153    -0.329
   4   2p1/2 -1/2   1   5     -40.73685086       -61848.089     0.328
   4   2p3/2  1/2  -2   3     -40.10324697        11692.891     0.336
   4   2p1/2  1/2   1   3     -40.73760980        61917.531    -0.335
   4   2p3/2  3/2  -2   3     -40.10247282        35187.870     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215130       -29942.785    -1.000
   4   3s1/2  1/2  -1   3      -4.48517461        29935.718     1.000
                                                     -7.067     0.000

   4   3p3/2 -3/2  -2  14      -2.38508840        -4285.043    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268906        -1548.799    -0.251
   4   3p1/2 -1/2   1   5      -2.45740181        -7440.540     0.251
   4   3p3/2  1/2  -2   4      -2.38043533         1334.854     0.408
   4   3p1/2  1/2   1   4      -2.45966572         7656.073    -0.408
   4   3p3/2  3/2  -2   3      -2.37830356         4283.452     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.854
                                      (S)             9.899
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000823

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299568      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300252       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998044       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998344        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092619        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092705        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328333        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092790         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328245         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092876         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856523     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855226      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139020      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134981       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400700       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399455        -8615.925    -0.333
   6   2p1/2 -1/2   1   5     -31.71697086       -45066.393     0.332
   6   2p3/2  1/2  -2   3     -31.29398211         8614.649     0.333
   6   2p1/2  1/2   1   3     -31.71698319        45067.644    -0.332
   6   2p3/2  3/2  -2   2     -31.29396966        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226113       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212992        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832969         -994.081    -0.331
   6   3p1/2 -1/2   1   5      -1.70655525        -5199.422     0.331
   6   3p3/2  1/2  -2   3      -1.65828327          989.267     0.336
   6   3p1/2  1/2   1   3      -1.70660148         5204.198    -0.336
   6   3p3/2  3/2  -2   3      -1.65823693         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.297
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000252

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610129     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609310      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183301      -180159.440    -0.998
   7   2s1/2  1/2  -1   3     -43.01231866       180156.717     0.998
                                                     -2.723     0.000

   7   2p3/2 -3/2  -2   9     -35.61587191       -30276.199    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599786       -10085.852    -0.333
   7   2p1/2 -1/2   1   5     -36.13641190       -53019.137     0.332
   7   2p3/2  1/2  -2   3     -35.61612387        10098.139     0.332
   7   2p1/2  1/2   1   3     -36.13628862        53007.319    -0.331
   7   2p3/2  3/2  -2   3     -35.61624994        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398766       -25415.224    -1.000
   7   3s1/2  1/2  -1   3      -3.95523356        25416.174     1.000
                                                      0.950    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509640        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549489        -1182.620    -0.351
   7   3p1/2 -1/2   1   5      -2.09747756        -6353.075     0.350
   7   3p3/2  1/2  -2   3      -2.03589858         1222.505     0.316
   7   3p1/2  1/2   1   3      -2.09707239         6312.956    -0.315
   7   3p3/2  3/2  -2   3      -2.03630769         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.789
                                      (S)            -1.798
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021441     -2312163.065    -0.990
   8   1s1/2  1/2  -1   2    -430.22025061      2312161.849     0.990
                                                     -1.216     0.000

   8   2s1/2 -1/2  -1   7     -48.06085094      -209131.175    -0.998
   8   2s1/2  1/2  -1   3     -48.06831575       209089.616     0.998
                                                    -41.559     0.000

   8   2p3/2 -3/2  -2   9     -40.11635785       -35190.366    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829529       -11639.431    -0.341
   8   2p1/2 -1/2   1   5     -40.75384572       -61969.628     0.340
   8   2p3/2  1/2  -2   3     -40.12024432        11820.936     0.325
   8   2p1/2  1/2   1   3     -40.75193982        61795.248    -0.323
   8   2p3/2  3/2  -2   3     -40.12220518        35183.347     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49388512       -29944.252    -1.000
   8   3s1/2  1/2  -1   3      -4.51138548        29962.353     1.000
                                                     18.100    -0.000

   8   3p3/2 -3/2  -2  14      -2.38642403        -4285.997    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131751        -1241.471    -0.507
   8   3p1/2 -1/2   1   5      -2.47533750        -7758.385     0.507
   8   3p3/2  1/2  -2   4      -2.39686515         1785.865     0.117
   8   3p1/2  1/2   1   4      -2.46976378         7209.898    -0.117
   8   3p3/2  3/2  -2   3      -2.40343006         4290.091     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.568
                                      (S)           -24.675
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001593


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330448684
                  INT       -0.0330448684     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002101831
                  INT       -0.0002101831     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056852
                  INT        0.0000056852     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191085706
                  INT       -0.0191085706     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010617468
                  INT       -0.0010617468     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001127802
                  INT       -0.0001127802     RAT   1.0000000000
 IT   3  charge   DNS        0.0056348236
                  INT        0.0056348236     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042246826
                  INT       -0.0042246826     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000757278
                  INT        0.0000757278     RAT   1.0000000000
 IT   4  charge   DNS        0.0164777309
                  INT        0.0164777309     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041202456
                  INT       -0.0041202456     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160528
                  INT       -0.0000160528     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699158
                  INT       -0.0332699158     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002807618
                  INT       -0.0002807618     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005217
                  INT        0.0000005217     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523780044
                  INT       -0.0523780044     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010838622
                  INT       -0.0010838622     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160412
                  INT        0.0000160412     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486010739
                  INT       -0.0486010739     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001758131
                  INT       -0.0001758131     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000903583
                  INT       -0.0000903583     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344695938
                  INT       -0.0344695938     RAT   1.0000000000
 IT   8  spin     DNS        0.0062701330
                  INT        0.0062701330     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004868932
                  INT       -0.0004868932     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999969519
 <SCF>:     TOTDOSEF    28.9765317958  TOTDOSEFX   28.9765317958

 <CHRDNS>:  TOTNOS       8.9999969519  DQ          -0.0000030481
 <CHRDNS>:  TOTDOS      28.9765317958  TOTDOSX     28.9765317958


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000305 els.
 E_F CORRECTION      0.00000011
 NEW FERMI ENERGY    0.69989116


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.86 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0401   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0731  -0.0000  -0.00116 -0.00002    -1.88 v+c   -1.88
 E_band         1.28639203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5782   2.6067   -0.8388  -0.0133   0.04147 -0.00039    -0.04 cor    1.26
  f    0.3688   0.0666    0.0082   0.0007  -0.00019  0.00002   -0.01
 sum  20.6328   3.8951   -0.8491  -0.0140   0.04135 -0.00042    -3.01 v+c   -1.75
 E_band         2.22561564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.79 s      5.39
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1359   3.5932   -0.3642  -0.0554   0.01365  0.00079     0.41 cor    5.36
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9830   4.9877   -0.3622  -0.0575   0.01364  0.00077    -5.41 v+c   -0.05
 E_band         2.87468596 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.39 s      9.90
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0997   4.5978    0.2761  -0.0990  -0.01798  0.00085     0.73 cor    9.85
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8632   6.0656    0.2833  -0.1021  -0.01795  0.00084    -7.67 v+c    2.18
 E_band         3.50521399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0226  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0018   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0158  -0.0024   0.00095  0.00000     1.38 v+c    1.42
 E_band         1.26222862 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3538   2.5898    0.2834  -0.0028  -0.01318  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8141   3.9391    0.3011  -0.0052  -0.01359  0.00009    -0.69 v+c   -0.39
 E_band         2.15844195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3612   3.5850    0.5338   0.0187  -0.01814 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7239   5.0295    0.5537   0.0172  -0.01855 -0.00058     0.66 v+c   -1.13
 E_band         2.80032677 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.02 s    -24.68
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2908   4.6082    0.8439   0.2470   0.07683 -0.00365    -2.44 cor  -24.57
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6345   6.1095    0.8614   0.2512   0.07648 -0.00367    11.53 v+c  -13.03
 E_band         3.45139638 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9765   9.0000             0.0196           -0.00062
 E_band         4.88188631 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323667253884     
 <SCF>:   QEL    21.895126006432804     
 <SCF>:   QEL    22.987733212162436     
 <SCF>:   QEL    24.065611644769781     
 <SCF>:   QEL    13.014625361137041     
 <SCF>:   QEL    21.939065233985872     
 <SCF>:   QEL    23.029493279250378     
 <SCF>:   QEL    24.109475005998959     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463   0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328602

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  6.4951D-07     B =  7.1297D-08
     rms-error for type  2:  V =  5.3119D-07     B =  5.3011D-07
     rms-error for type  3:  V =  2.1614D-07     B =  2.5759D-07
     rms-error for type  4:  V =  2.7195D-07     B =  1.2909D-06
     rms-error for type  5:  V =  4.9892D-07     B =  5.1793D-07
     rms-error for type  6:  V =  5.6458D-07     B =  1.6342D-07
     rms-error for type  7:  V =  1.3962D-07     B =  1.0395D-06
     rms-error for type  8:  V =  6.8398D-07     B =  1.3527D-06
     iter. 229     average:  V =  6.8398D-07     B =  1.3527D-06

     execution time for last iteration        13.366 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 229 ERR 0.684E-06 0.135E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328602    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684095
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980928     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392196     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220233     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064583     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752881
          Cr     8  24   2  p  3/2     -40.119282     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502635     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471715
          Cr     8  24   3  p  3/2      -2.394927     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722161      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719926       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099497       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097032        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174777        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173807        -1182.167    -0.332
   1   2p1/2 -1/2   1   5      -3.99405023        -6004.223     0.332
   1   2p3/2  1/2  -2   3      -3.96172838         1180.389     0.334
   1   2p1/2  1/2   1   3      -3.99405993         6005.999    -0.334
   1   2p3/2  3/2  -2   3      -3.96171869         3543.832     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    -355.61973819     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973001      1761355.572     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038557      -154129.170    -0.999
   2   2s1/2  1/2  -1   3     -38.13010702       154130.653     0.999
                                                      1.484    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321718       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314283        -8619.299    -0.332
   2   2p1/2 -1/2   1   5     -31.68607018       -45064.435     0.331
   2   2p3/2  1/2  -2   3     -31.26306849         8611.690     0.333
   2   2p1/2  1/2   1   3     -31.68614311        45071.789    -0.332
   2   2p3/2  3/2  -2   3     -31.26299419        25846.600     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830400       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749396        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640356        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613428        -1002.890    -0.318
   2   3p1/2 -1/2   1   5      -1.68396507        -5172.568     0.318
   2   3p3/2  1/2  -2   3      -1.63586800          975.217     0.348
   2   3p1/2  1/2   1   3      -1.68423180         5200.302    -0.348
   2   3p3/2  3/2  -2   3      -1.63560462         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.259
                                      (S)             1.268
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000604

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932092     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930861      2023733.386     0.991
                                                      0.198    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533147      -180154.220    -0.998
   3   2s1/2  1/2  -1   3     -42.98396048       180161.737     0.998
                                                      7.518    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925469       -30275.476    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889377       -10109.666    -0.331
   3   2p1/2 -1/2   1   5     -36.10883055       -52996.518     0.330
   3   2p3/2  1/2  -2   3     -35.58853335        10074.515     0.335
   3   2p1/2  1/2   1   3     -36.10918352        53030.380    -0.334
   3   2p3/2  3/2  -2   3     -35.58817341        30276.748     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93342857       -25388.202    -1.000
   3   3s1/2  1/2  -1   3      -3.92986304        25385.873     1.000
                                                     -2.329     0.000

   3   3p3/2 -3/2  -2  14      -2.01585970        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465136        -1261.957    -0.281
   3   3p1/2 -1/2   1   5      -2.07500006        -6259.127     0.281
   3   3p3/2  1/2  -2   4      -2.01348970         1146.868     0.382
   3   3p1/2  1/2   1   4      -2.07616518         6374.751    -0.382
   3   3p3/2  3/2  -2   3      -2.01236969         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.357
                                      (S)             5.387
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001063

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357836     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355185      2312159.535     0.990
                                                      0.506    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050080      -209100.711    -0.998
   4   2s1/2  1/2  -1   3     -48.04753520       209117.165     0.998
                                                     16.454    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480051       -35185.092    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402291       -11765.141    -0.329
   4   2p1/2 -1/2   1   5     -40.73685104       -61848.100     0.328
   4   2p3/2  1/2  -2   3     -40.10324716        11692.902     0.336
   4   2p1/2  1/2   1   3     -40.73760973        61917.520    -0.335
   4   2p3/2  3/2  -2   3     -40.10247326        35187.869     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215020       -29942.784    -1.000
   4   3s1/2  1/2  -1   3      -4.48517578        29935.719     1.000
                                                     -7.064     0.000

   4   3p3/2 -3/2  -2  14      -2.38508732        -4285.043    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268882        -1548.755    -0.251
   4   3p1/2 -1/2   1   5      -2.45740212        -7440.584     0.251
   4   3p3/2  1/2  -2   4      -2.38043581         1334.880     0.408
   4   3p1/2  1/2   1   4      -2.45966530         7656.047    -0.408
   4   3p3/2  3/2  -2   3      -2.37830469         4283.452     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.851
                                      (S)             9.896
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000822

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299571      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300255       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998046       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998347        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092622        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092708        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328335        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092793         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328248         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092879         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856526     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855230      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139023      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134985       154128.748     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400703       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399458        -8615.925    -0.333
   6   2p1/2 -1/2   1   5     -31.71697089       -45066.393     0.332
   6   2p3/2  1/2  -2   3     -31.29398214         8614.649     0.333
   6   2p1/2  1/2   1   3     -31.71698322        45067.644    -0.332
   6   2p3/2  3/2  -2   2     -31.29396970        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226113       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212997        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832970         -994.080    -0.331
   6   3p1/2 -1/2   1   5      -1.70655528        -5199.423     0.331
   6   3p3/2  1/2  -2   3      -1.65828330          989.268     0.336
   6   3p1/2  1/2   1   3      -1.70660150         5204.197    -0.336
   6   3p3/2  3/2  -2   3      -1.65823698         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.297
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000252

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610133     -2023733.628    -0.991
   7   1s1/2  1/2  -1   2    -392.05609314      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183313      -180159.439    -0.998
   7   2s1/2  1/2  -1   3     -43.01231863       180156.717     0.998
                                                     -2.722     0.000

   7   2p3/2 -3/2  -2   9     -35.61587202       -30276.199    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599792       -10085.854    -0.333
   7   2p1/2 -1/2   1   5     -36.13641192       -53019.136     0.332
   7   2p3/2  1/2  -2   3     -35.61612389        10098.137     0.332
   7   2p1/2  1/2   1   3     -36.13628868        53007.321    -0.331
   7   2p3/2  3/2  -2   3     -35.61624992        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398790       -25415.224    -1.000
   7   3s1/2  1/2  -1   3      -3.95523339        25416.173     1.000
                                                      0.949    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509663        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549499        -1182.626    -0.351
   7   3p1/2 -1/2   1   5      -2.09747752        -6353.069     0.350
   7   3p3/2  1/2  -2   3      -2.03589856         1222.499     0.316
   7   3p1/2  1/2   1   3      -2.09707249         6312.963    -0.315
   7   3p3/2  3/2  -2   3      -2.03630754         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.788
                                      (S)            -1.798
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000232

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021466     -2312163.065    -0.990
   8   1s1/2  1/2  -1   2    -430.22025085      2312161.849     0.990
                                                     -1.216     0.000

   8   2s1/2 -1/2  -1   7     -48.06085244      -209131.168    -0.998
   8   2s1/2  1/2  -1   3     -48.06831480       209089.622     0.998
                                                    -41.546     0.000

   8   2p3/2 -3/2  -2   9     -40.11635908       -35190.365    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829588       -11639.460    -0.341
   8   2p1/2 -1/2   1   5     -40.75384567       -61969.600     0.340
   8   2p3/2  1/2  -2   3     -40.12024428        11820.905     0.325
   8   2p1/2  1/2   1   3     -40.75194040        61795.278    -0.323
   8   2p3/2  3/2  -2   3     -40.12220449        35183.348     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49388817       -29944.256    -1.000
   8   3s1/2  1/2  -1   3      -4.51138279        29962.350     1.000
                                                     18.094    -0.000

   8   3p3/2 -3/2  -2  14      -2.38642698        -4285.997    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131909        -1241.509    -0.507
   8   3p1/2 -1/2   1   5      -2.47533624        -7758.346     0.507
   8   3p3/2  1/2  -2   4      -2.39686499         1785.719     0.117
   8   3p1/2  1/2   1   4      -2.46976428         7210.045    -0.117
   8   3p3/2  3/2  -2   3      -2.40342743         4290.090     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.560
                                      (S)           -24.667
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001593


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330449234
                  INT       -0.0330449234     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002101147
                  INT       -0.0002101147     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056835
                  INT        0.0000056835     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191082294
                  INT       -0.0191082294     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010614379
                  INT       -0.0010614379     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001127430
                  INT       -0.0001127430     RAT   1.0000000000
 IT   3  charge   DNS        0.0056348840
                  INT        0.0056348840     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042233176
                  INT       -0.0042233176     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000757025
                  INT        0.0000757025     RAT   1.0000000000
 IT   4  charge   DNS        0.0164776774
                  INT        0.0164776774     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041189026
                  INT       -0.0041189026     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160485
                  INT       -0.0000160485     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699339
                  INT       -0.0332699339     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002806726
                  INT       -0.0002806726     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005216
                  INT        0.0000005216     RAT   1.0000000002
 IT   6  charge   DNS       -0.0523780815
                  INT       -0.0523780815     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010835118
                  INT       -0.0010835118     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160354
                  INT        0.0000160354     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486012605
                  INT       -0.0486012605     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001757560
                  INT       -0.0001757560     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000903307
                  INT       -0.0000903307     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344701151
                  INT       -0.0344701151     RAT   1.0000000000
 IT   8  spin     DNS        0.0062680939
                  INT        0.0062680939     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004867440
                  INT       -0.0004867440     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000003120
 <SCF>:     TOTDOSEF    28.9764761611  TOTDOSEFX   28.9764761611

 <CHRDNS>:  TOTNOS       9.0000003120  DQ           0.0000003120
 <CHRDNS>:  TOTDOS      28.9764761611  TOTDOSX     28.9764761611


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000031 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.69989115


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.86 s      0.01
  p    1.4795   1.5336    0.0224  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0401   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0731  -0.0000  -0.00116 -0.00002    -1.88 v+c   -1.88
 E_band         1.28639194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5781   2.6067   -0.8386  -0.0133   0.04146 -0.00039    -0.04 cor    1.26
  f    0.3688   0.0666    0.0082   0.0007  -0.00019  0.00002   -0.01
 sum  20.6328   3.8951   -0.8489  -0.0140   0.04133 -0.00042    -3.01 v+c   -1.75
 E_band         2.22561576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.79 s      5.39
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1358   3.5932   -0.3641  -0.0554   0.01365  0.00079     0.41 cor    5.36
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9829   4.9877   -0.3621  -0.0575   0.01363  0.00077    -5.41 v+c   -0.05
 E_band         2.87468593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.39 s      9.90
  p    2.2763   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0996   4.5978    0.2760  -0.0989  -0.01798  0.00085     0.73 cor    9.85
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8631   6.0656    0.2832  -0.1021  -0.01794  0.00084    -7.67 v+c    2.18
 E_band         3.50521401 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0226  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0018   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0158  -0.0024   0.00095  0.00000     1.37 v+c    1.42
 E_band         1.26222857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3538   2.5898    0.2833  -0.0028  -0.01318  0.00008     0.03 cor    0.29
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8141   3.9391    0.3010  -0.0052  -0.01359  0.00009    -0.69 v+c   -0.39
 E_band         2.15844188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3612   3.5850    0.5336   0.0187  -0.01813 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7239   5.0295    0.5536   0.0172  -0.01855 -0.00058     0.66 v+c   -1.13
 E_band         2.80032663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.02 s    -24.67
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2908   4.6082    0.8437   0.2469   0.07681 -0.00365    -2.44 cor  -24.56
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6346   6.1095    0.8612   0.2512   0.07645 -0.00367    11.53 v+c  -13.03
 E_band         3.45139670 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9765   9.0000             0.0196           -0.00062
 E_band         4.88188628 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323617602108     
 <SCF>:   QEL    21.895126156372754     
 <SCF>:   QEL    22.987733264226854     
 <SCF>:   QEL    24.065611660661123     
 <SCF>:   QEL    13.014625359715874     
 <SCF>:   QEL    21.939065231251899     
 <SCF>:   QEL    23.029493248603501     
 <SCF>:   QEL    24.109475035450046     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10948   0.10948  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328603

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.2023D-07     B =  7.0398D-08
     rms-error for type  2:  V =  7.2764D-07     B =  5.0697D-07
     rms-error for type  3:  V =  3.6863D-07     B =  2.8055D-07
     rms-error for type  4:  V =  4.0537D-07     B =  1.2896D-06
     rms-error for type  5:  V =  1.5608D-07     B =  5.1120D-07
     rms-error for type  6:  V =  2.1846D-07     B =  1.6860D-07
     rms-error for type  7:  V =  1.0870D-07     B =  1.0280D-06
     rms-error for type  8:  V =  3.6293D-07     B =  1.4016D-06
     iter. 230     average:  V =  7.2764D-07     B =  1.4016D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 230 ERR 0.728E-06 0.140E-05 EF  0.69989 -0.00000 D  28.976 M   0.0196  -0.0006
     ETOT      -3090.30328603    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658307     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220232     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064583     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752880
          Cr     8  24   2  p  3/2     -40.119281     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502635     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471714
          Cr     8  24   3  p  3/2      -2.394926     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722156      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719919       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099491       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097024        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174772        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173801        -1182.168    -0.332
   1   2p1/2 -1/2   1   5      -3.99405017        -6004.222     0.332
   1   2p3/2  1/2  -2   3      -3.96172831         1180.389     0.334
   1   2p1/2  1/2   1   3      -3.99405987         6006.000    -0.334
   1   2p3/2  3/2  -2   3      -3.96171862         3543.832     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    -355.61973831     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973012      1761355.572     0.992
                                                      0.038    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038573      -154129.169    -0.999
   2   2s1/2  1/2  -1   3     -38.13010697       154130.654     0.999
                                                      1.485    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321733       -25846.349    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314292        -8619.302    -0.332
   2   2p1/2 -1/2   1   5     -31.68607022       -45064.432     0.331
   2   2p3/2  1/2  -2   3     -31.26306853         8611.687     0.333
   2   2p1/2  1/2   1   3     -31.68614321        45071.792    -0.332
   2   2p3/2  3/2  -2   3     -31.26299417        25846.600     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830436       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749371        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640392        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613443        -1002.901    -0.318
   2   3p1/2 -1/2   1   5      -1.68396503        -5172.557     0.318
   2   3p3/2  1/2  -2   3      -1.63586795          975.208     0.348
   2   3p1/2  1/2   1   3      -1.68423196         5200.312    -0.348
   2   3p3/2  3/2  -2   3      -1.63560438         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.260
                                      (S)             1.269
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000604

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932096     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930864      2023733.387     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533195      -180154.217    -0.998
   3   2s1/2  1/2  -1   3     -42.98395992       180161.740     0.998
                                                      7.523    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925507       -30275.475    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889388       -10109.680    -0.331
   3   2p1/2 -1/2   1   5     -36.10883038       -52996.505     0.330
   3   2p3/2  1/2  -2   3     -35.58853317        10074.502     0.335
   3   2p1/2  1/2   1   3     -36.10918363        53030.393    -0.334
   3   2p3/2  3/2  -2   3     -35.58817296        30276.748     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93342988       -25388.203    -1.000
   3   3s1/2  1/2  -1   3      -3.92986162        25385.872     1.000
                                                     -2.331     0.000

   3   3p3/2 -3/2  -2  14      -2.01586098        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465169        -1262.009    -0.281
   3   3p1/2 -1/2   1   5      -2.07499963        -6259.075     0.281
   3   3p3/2  1/2  -2   4      -2.01348914         1146.831     0.382
   3   3p1/2  1/2   1   4      -2.07616564         6374.788    -0.382
   3   3p3/2  3/2  -2   3      -2.01236830         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.361
                                      (S)             5.391
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001064

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357841     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355187      2312159.535     0.990
                                                      0.506    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050188      -209100.705    -0.998
   4   2s1/2  1/2  -1   3     -48.04753399       209117.172     0.998
                                                     16.467    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480136       -35185.091    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402315       -11765.170    -0.329
   4   2p1/2 -1/2   1   5     -40.73685070       -61848.073     0.328
   4   2p3/2  1/2  -2   3     -40.10324680        11692.875     0.336
   4   2p1/2  1/2   1   3     -40.73760998        61917.547    -0.335
   4   2p3/2  3/2  -2   3     -40.10247231        35187.870     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215282       -29942.786    -1.000
   4   3s1/2  1/2  -1   3      -4.48517302        29935.716     1.000
                                                     -7.070     0.000

   4   3p3/2 -3/2  -2  14      -2.38508987        -4285.044    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268941        -1548.859    -0.251
   4   3p1/2 -1/2   1   5      -2.45740139        -7440.479     0.251
   4   3p3/2  1/2  -2   4      -2.38043468         1334.818     0.408
   4   3p1/2  1/2   1   4      -2.45966630         7656.109    -0.408
   4   3p3/2  3/2  -2   3      -2.37830201         4283.451     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.859
                                      (S)             9.903
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000823

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299565      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300249       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998041       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998342        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092617        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092703        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328330        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092788         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328243         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092874         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856523     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855225      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139018      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134977       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400698       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399453        -8615.925    -0.333
   6   2p1/2 -1/2   1   5     -31.71697083       -45066.392     0.332
   6   2p3/2  1/2  -2   3     -31.29398208         8614.648     0.333
   6   2p1/2  1/2   1   3     -31.71698316        45067.644    -0.332
   6   2p3/2  3/2  -2   2     -31.29396962        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226113       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212986        21258.634     1.000
                                                      0.081    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832967         -994.082    -0.331
   6   3p1/2 -1/2   1   5      -1.70655521        -5199.421     0.331
   6   3p3/2  1/2  -2   3      -1.65828322          989.266     0.336
   6   3p1/2  1/2   1   3      -1.70660146         5204.199    -0.336
   6   3p3/2  3/2  -2   3      -1.65823687         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.297
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000252

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610130     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609310      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183287      -180159.440    -0.998
   7   2s1/2  1/2  -1   3     -43.01231874       180156.716     0.998
                                                     -2.724     0.000

   7   2p3/2 -3/2  -2   9     -35.61587180       -30276.199    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599780       -10085.849    -0.333
   7   2p1/2 -1/2   1   5     -36.13641190       -53019.140     0.332
   7   2p3/2  1/2  -2   3     -35.61612387        10098.142     0.332
   7   2p1/2  1/2   1   3     -36.13628856        53007.317    -0.331
   7   2p3/2  3/2  -2   3     -35.61624999        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398734       -25415.224    -1.000
   7   3s1/2  1/2  -1   3      -3.95523379        25416.174     1.000
                                                      0.950    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509608        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549475        -1182.612    -0.351
   7   3p1/2 -1/2   1   5      -2.09747761        -6353.084     0.350
   7   3p3/2  1/2  -2   3      -2.03589863         1222.515     0.316
   7   3p1/2  1/2   1   3      -2.09707226         6312.946    -0.315
   7   3p3/2  3/2  -2   3      -2.03630793         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.790
                                      (S)            -1.799
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021404     -2312163.066    -0.990
   8   1s1/2  1/2  -1   2    -430.22025025      2312161.849     0.990
                                                     -1.217     0.000

   8   2s1/2 -1/2  -1   7     -48.06084894      -209131.184    -0.998
   8   2s1/2  1/2  -1   3     -48.06831699       209089.607     0.998
                                                    -41.577     0.000

   8   2p3/2 -3/2  -2   9     -40.11635621       -35190.368    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829448       -11639.393    -0.341
   8   2p1/2 -1/2   1   5     -40.75384577       -61969.665     0.340
   8   2p3/2  1/2  -2   3     -40.12024436        11820.976     0.325
   8   2p1/2  1/2   1   3     -40.75193905        61795.210    -0.323
   8   2p3/2  3/2  -2   3     -40.12220607        35183.346     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49388108       -29944.248    -1.000
   8   3s1/2  1/2  -1   3      -4.51138905        29962.356     1.000
                                                     18.108    -0.000

   8   3p3/2 -3/2  -2  14      -2.38642012        -4285.996    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131542        -1241.420    -0.507
   8   3p1/2 -1/2   1   5      -2.47533916        -7758.436     0.507
   8   3p3/2  1/2  -2   4      -2.39686536         1786.058     0.117
   8   3p1/2  1/2   1   4      -2.46976313         7209.703    -0.117
   8   3p3/2  3/2  -2   3      -2.40343353         4290.091     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.579
                                      (S)           -24.686
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001594


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330448605
                  INT       -0.0330448605     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002102710
                  INT       -0.0002102710     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056875
                  INT        0.0000056875     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191086914
                  INT       -0.0191086914     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010622126
                  INT       -0.0010622126     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001128265
                  INT       -0.0001128265     RAT   1.0000000000
 IT   3  charge   DNS        0.0056347880
                  INT        0.0056347880     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042265181
                  INT       -0.0042265181     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000757621
                  INT        0.0000757621     RAT   1.0000000000
 IT   4  charge   DNS        0.0164775952
                  INT        0.0164775952     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041220267
                  INT       -0.0041220267     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160594
                  INT       -0.0000160594     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699241
                  INT       -0.0332699241     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002808820
                  INT       -0.0002808820     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005219
                  INT        0.0000005219     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523780157
                  INT       -0.0523780157     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010843206
                  INT       -0.0010843206     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160480
                  INT        0.0000160480     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486010276
                  INT       -0.0486010276     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001758611
                  INT       -0.0001758611     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000903979
                  INT       -0.0000903979     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344691559
                  INT       -0.0344691559     RAT   1.0000000000
 IT   8  spin     DNS        0.0062728751
                  INT        0.0062728751     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004870956
                  INT       -0.0004870956     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999992063
 <SCF>:     TOTDOSEF    28.9765224551  TOTDOSEFX   28.9765224551

 <CHRDNS>:  TOTNOS       8.9999992063  DQ          -0.0000007937
 <CHRDNS>:  TOTDOS      28.9765224551  TOTDOSX     28.9765224551


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000079 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69989118


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.86 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0401   0.0010  -0.00142 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0732  -0.0000  -0.00116 -0.00002    -1.88 v+c   -1.88
 E_band         1.28639212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5782   2.6067   -0.8392  -0.0133   0.04149 -0.00039    -0.04 cor    1.26
  f    0.3688   0.0666    0.0082   0.0007  -0.00019  0.00002   -0.01
 sum  20.6328   3.8951   -0.8495  -0.0140   0.04136 -0.00042    -3.01 v+c   -1.75
 E_band         2.22561561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0014  -0.0010  -0.00000  0.00000    -5.79 s      5.39
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1358   3.5932   -0.3644  -0.0554   0.01366  0.00079     0.41 cor    5.36
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9830   4.9877   -0.3624  -0.0575   0.01364  0.00077    -5.41 v+c   -0.05
 E_band         2.87468605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.39 s      9.90
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0997   4.5978    0.2762  -0.0990  -0.01799  0.00085     0.73 cor    9.86
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8632   6.0656    0.2834  -0.1022  -0.01796  0.00084    -7.67 v+c    2.19
 E_band         3.50521395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0226  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0018   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0158  -0.0024   0.00095  0.00000     1.38 v+c    1.42
 E_band         1.26222869 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3538   2.5898    0.2835  -0.0028  -0.01319  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8141   3.9391    0.3012  -0.0052  -0.01360  0.00009    -0.69 v+c   -0.39
 E_band         2.15844206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.86 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00048  0.00001     0.02 ns     0.01
  d   16.3612   3.5850    0.5340   0.0187  -0.01815 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7239   5.0295    0.5540   0.0172  -0.01856 -0.00058     0.66 v+c   -1.13
 E_band         2.80032695 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.03 s    -24.69
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2907   4.6082    0.8443   0.2471   0.07687 -0.00365    -2.44 cor  -24.58
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6345   6.1095    0.8618   0.2514   0.07651 -0.00367    11.54 v+c  -13.04
 E_band         3.45139585 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9765   9.0000             0.0196           -0.00062
 E_band         4.88188635 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323708123768     
 <SCF>:   QEL    21.895125997533334     
 <SCF>:   QEL    22.987733224059220     
 <SCF>:   QEL    24.065611612245270     
 <SCF>:   QEL    13.014625397968466     
 <SCF>:   QEL    21.939065278976077     
 <SCF>:   QEL    23.029493326254993     
 <SCF>:   QEL    24.109474803787425     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328603

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.1806D-07     B =  7.3623D-08
     rms-error for type  2:  V =  1.7113D-07     B =  5.3048D-07
     rms-error for type  3:  V =  1.4124D-07     B =  2.1132D-07
     rms-error for type  4:  V =  3.1041D-07     B =  1.2882D-06
     rms-error for type  5:  V =  3.0919D-07     B =  4.7602D-07
     rms-error for type  6:  V =  3.3936D-07     B =  1.3593D-07
     rms-error for type  7:  V =  9.0092D-08     B =  1.0320D-06
     rms-error for type  8:  V =  1.5276D-07     B =  1.2018D-06
     iter. 231     average:  V =  5.1806D-07     B =  1.2882D-06

     execution time for last iteration        13.376 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 231 ERR 0.518E-06 0.129E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328603    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750983     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109006
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954611     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220232     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064582     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752880
          Cr     8  24   2  p  3/2     -40.119280     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502635     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471714
          Cr     8  24   3  p  3/2      -2.394926     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722152      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719915       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099487       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097018        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174767        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173796        -1182.169    -0.332
   1   2p1/2 -1/2   1   5      -3.99405011        -6004.222     0.332
   1   2p3/2  1/2  -2   3      -3.96172826         1180.388     0.334
   1   2p1/2  1/2   1   3      -3.99405982         6006.000    -0.334
   1   2p3/2  3/2  -2   3      -3.96171856         3543.832     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    -355.61973842     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973022      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038586      -154129.169    -0.999
   2   2s1/2  1/2  -1   3     -38.13010695       154130.655     0.999
                                                      1.485    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321746       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314300        -8619.304    -0.332
   2   2p1/2 -1/2   1   5     -31.68607026       -45064.430     0.331
   2   2p3/2  1/2  -2   3     -31.26306857         8611.685     0.333
   2   2p1/2  1/2   1   3     -31.68614329        45071.794    -0.332
   2   2p3/2  3/2  -2   3     -31.26299417        25846.600     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830463       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749353        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640419        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613455        -1002.909    -0.318
   2   3p1/2 -1/2   1   5      -1.68396500        -5172.549     0.318
   2   3p3/2  1/2  -2   3      -1.63586791          975.200     0.348
   2   3p1/2  1/2   1   3      -1.68423208         5200.319    -0.348
   2   3p3/2  3/2  -2   3      -1.63560420         2966.126     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:  0.00000605

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932102     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930869      2023733.387     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533234      -180154.215    -0.998
   3   2s1/2  1/2  -1   3     -42.98395950       180161.743     0.998
                                                      7.528    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925537       -30275.475    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889397       -10109.690    -0.331
   3   2p1/2 -1/2   1   5     -36.10883027       -52996.495     0.330
   3   2p3/2  1/2  -2   3     -35.58853306        10074.492     0.335
   3   2p1/2  1/2   1   3     -36.10918372        53030.403    -0.334
   3   2p3/2  3/2  -2   3     -35.58817263        30276.748     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343088       -25388.204    -1.000
   3   3s1/2  1/2  -1   3      -3.92986054        25385.871     1.000
                                                     -2.333     0.000

   3   3p3/2 -3/2  -2  14      -2.01586196        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465194        -1262.048    -0.281
   3   3p1/2 -1/2   1   5      -2.07499930        -6259.036     0.281
   3   3p3/2  1/2  -2   4      -2.01348871         1146.802     0.382
   3   3p1/2  1/2   1   4      -2.07616599         6374.816    -0.382
   3   3p3/2  3/2  -2   3      -2.01236724         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.364
                                      (S)             5.394
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001065

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357848     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355193      2312159.535     0.990
                                                      0.506    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050273      -209100.700    -0.998
   4   2s1/2  1/2  -1   3     -48.04753308       209117.177     0.998
                                                     16.477    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480203       -35185.090    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402336       -11765.191    -0.329
   4   2p1/2 -1/2   1   5     -40.73685046       -61848.053     0.328
   4   2p3/2  1/2  -2   3     -40.10324655        11692.853     0.336
   4   2p1/2  1/2   1   3     -40.73761019        61917.567    -0.335
   4   2p3/2  3/2  -2   3     -40.10247160        35187.871     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215483       -29942.788    -1.000
   4   3s1/2  1/2  -1   3      -4.48517090        29935.714     1.000
                                                     -7.074     0.000

   4   3p3/2 -3/2  -2  14      -2.38509184        -4285.044    -1.000
   4   3p3/2 -1/2  -2   4      -2.38268986        -1548.939    -0.251
   4   3p1/2 -1/2   1   5      -2.45740084        -7440.399     0.251
   4   3p3/2  1/2  -2   4      -2.38043381         1334.771     0.408
   4   3p1/2  1/2   1   4      -2.45966708         7656.157    -0.408
   4   3p3/2  3/2  -2   3      -2.37829995         4283.451     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.864
                                      (S)             9.909
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000823

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299560      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300245       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998038       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998339        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092614        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092699        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328327        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092785         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328239         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092870         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856522     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855223      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139015      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134972       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400696       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399449        -8615.926    -0.333
   6   2p1/2 -1/2   1   5     -31.71697079       -45066.392     0.332
   6   2p3/2  1/2  -2   3     -31.29398203         8614.648     0.333
   6   2p1/2  1/2   1   3     -31.71698313        45067.645    -0.332
   6   2p3/2  3/2  -2   2     -31.29396957        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226113       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212978        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832964         -994.083    -0.331
   6   3p1/2 -1/2   1   5      -1.70655515        -5199.419     0.331
   6   3p3/2  1/2  -2   3      -1.65828317          989.264     0.336
   6   3p1/2  1/2   1   3      -1.70660143         5204.200    -0.336
   6   3p3/2  3/2  -2   3      -1.65823679         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610129     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609309      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183268      -180159.441    -0.998
   7   2s1/2  1/2  -1   3     -43.01231883       180156.715     0.998
                                                     -2.726     0.000

   7   2p3/2 -3/2  -2   9     -35.61587164       -30276.199    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599772       -10085.846    -0.333
   7   2p1/2 -1/2   1   5     -36.13641189       -53019.144     0.332
   7   2p3/2  1/2  -2   3     -35.61612386        10098.146     0.332
   7   2p1/2  1/2   1   3     -36.13628848        53007.313    -0.331
   7   2p3/2  3/2  -2   3     -35.61625006        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398690       -25415.223    -1.000
   7   3s1/2  1/2  -1   3      -3.95523411        25416.174     1.000
                                                      0.951    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509566        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549456        -1182.600    -0.351
   7   3p1/2 -1/2   1   5      -2.09747768        -6353.095     0.350
   7   3p3/2  1/2  -2   3      -2.03589868         1222.527     0.316
   7   3p1/2  1/2   1   3      -2.09707209         6312.933    -0.315
   7   3p3/2  3/2  -2   3      -2.03630823         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.791
                                      (S)            -1.800
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021356     -2312163.066    -0.990
   8   1s1/2  1/2  -1   2    -430.22024979      2312161.849     0.990
                                                     -1.217     0.000

   8   2s1/2 -1/2  -1   7     -48.06084627      -209131.196    -0.998
   8   2s1/2  1/2  -1   3     -48.06831866       209089.594     0.998
                                                    -41.602     0.000

   8   2p3/2 -3/2  -2   9     -40.11635401       -35190.370    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829340       -11639.342    -0.341
   8   2p1/2 -1/2   1   5     -40.75384584       -61969.714     0.340
   8   2p3/2  1/2  -2   3     -40.12024442        11821.030     0.325
   8   2p1/2  1/2   1   3     -40.75193801        61795.158    -0.323
   8   2p3/2  3/2  -2   3     -40.12220727        35183.344     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49387568       -29944.242    -1.000
   8   3s1/2  1/2  -1   3      -4.51139382        29962.360     1.000
                                                     18.119    -0.000

   8   3p3/2 -3/2  -2  14      -2.38641489        -4285.994    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131262        -1241.352    -0.507
   8   3p1/2 -1/2   1   5      -2.47534138        -7758.505     0.507
   8   3p3/2  1/2  -2   4      -2.39686565         1786.318     0.117
   8   3p1/2  1/2   1   4      -2.46976225         7209.443    -0.117
   8   3p3/2  3/2  -2   3      -2.40343819         4290.092     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.593
                                      (S)           -24.701
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001595


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330448224
                  INT       -0.0330448224     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002103896
                  INT       -0.0002103896     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056906
                  INT        0.0000056906     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191089933
                  INT       -0.0191089933     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010628120
                  INT       -0.0010628120     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001128896
                  INT       -0.0001128896     RAT   1.0000000000
 IT   3  charge   DNS        0.0056347216
                  INT        0.0056347216     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042289656
                  INT       -0.0042289656     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000758078
                  INT        0.0000758078     RAT   1.0000000000
 IT   4  charge   DNS        0.0164775001
                  INT        0.0164775001     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041244118
                  INT       -0.0041244118     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160679
                  INT       -0.0000160679     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699216
                  INT       -0.0332699216     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002810421
                  INT       -0.0002810421     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005221
                  INT        0.0000005221     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523779831
                  INT       -0.0523779831     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010849363
                  INT       -0.0010849363     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160576
                  INT        0.0000160576     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486008807
                  INT       -0.0486008807     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001759343
                  INT       -0.0001759343     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000904497
                  INT       -0.0000904497     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344684622
                  INT       -0.0344684622     RAT   1.0000000000
 IT   8  spin     DNS        0.0062765321
                  INT        0.0062765321     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004873645
                  INT       -0.0004873645     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999993960
 <SCF>:     TOTDOSEF    28.9765450184  TOTDOSEFX   28.9765450184

 <CHRDNS>:  TOTNOS       8.9999993960  DQ          -0.0000006040
 <CHRDNS>:  TOTDOS      28.9765450184  TOTDOSX     28.9765450184


 *******************************************************************************

 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    0.69989120


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.86 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0402   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0732  -0.0000  -0.00116 -0.00002    -1.88 v+c   -1.88
 E_band         1.28639226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5782   2.6067   -0.8397  -0.0133   0.04151 -0.00039    -0.04 cor    1.26
  f    0.3688   0.0666    0.0082   0.0007  -0.00019  0.00002   -0.01
 sum  20.6329   3.8951   -0.8500  -0.0140   0.04139 -0.00042    -3.02 v+c   -1.76
 E_band         2.22561552 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.79 s      5.39
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1359   3.5932   -0.3646  -0.0555   0.01366  0.00079     0.41 cor    5.36
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9830   4.9877   -0.3626  -0.0576   0.01365  0.00077    -5.42 v+c   -0.05
 E_band         2.87468614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.40 s      9.91
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0997   4.5978    0.2764  -0.0991  -0.01800  0.00085     0.73 cor    9.86
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8632   6.0656    0.2836  -0.1022  -0.01797  0.00084    -7.68 v+c    2.19
 E_band         3.50521390 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0226  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0018   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0158  -0.0024   0.00095  0.00000     1.38 v+c    1.42
 E_band         1.26222877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3538   2.5898    0.2836  -0.0028  -0.01320  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8141   3.9391    0.3014  -0.0052  -0.01361  0.00009    -0.69 v+c   -0.39
 E_band         2.15844220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.87 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3612   3.5850    0.5343   0.0187  -0.01816 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7240   5.0295    0.5543   0.0172  -0.01857 -0.00058     0.66 v+c   -1.13
 E_band         2.80032719 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.04 s    -24.70
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2906   4.6082    0.8447   0.2472   0.07691 -0.00365    -2.45 cor  -24.59
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6344   6.1095    0.8623   0.2515   0.07656 -0.00367    11.55 v+c  -13.05
 E_band         3.45139519 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9765   9.0000             0.0196           -0.00062
 E_band         4.88188639 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323768142053     
 <SCF>:   QEL    21.895125901288953     
 <SCF>:   QEL    22.987733203276669     
 <SCF>:   QEL    24.065611573307436     
 <SCF>:   QEL    13.014625432918161     
 <SCF>:   QEL    21.939065323940621     
 <SCF>:   QEL    23.029493386963839     
 <SCF>:   QEL    24.109474611324991     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328603

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.9283D-07     B =  7.9492D-08
     rms-error for type  2:  V =  4.0927D-07     B =  5.3814D-07
     rms-error for type  3:  V =  1.5181D-07     B =  1.5804D-07
     rms-error for type  4:  V =  2.3981D-07     B =  1.2836D-06
     rms-error for type  5:  V =  3.5851D-07     B =  4.3751D-07
     rms-error for type  6:  V =  3.3665D-07     B =  1.0650D-07
     rms-error for type  7:  V =  7.3778D-08     B =  1.0279D-06
     rms-error for type  8:  V =  2.6302D-07     B =  1.0333D-06
     iter. 232     average:  V =  4.9283D-07     B =  1.2836D-06

     execution time for last iteration        13.349 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 232 ERR 0.493E-06 0.128E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328603    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619734     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097270
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220231     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064582     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752880
          Cr     8  24   2  p  3/2     -40.119280     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502634     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471714
          Cr     8  24   3  p  3/2      -2.394926     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722151      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719912       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099484       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097015        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174765        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173793        -1182.169    -0.332
   1   2p1/2 -1/2   1   5      -3.99405008        -6004.221     0.332
   1   2p3/2  1/2  -2   3      -3.96172823         1180.388     0.334
   1   2p1/2  1/2   1   3      -3.99405979         6006.001    -0.334
   1   2p3/2  3/2  -2   3      -3.96171852         3543.832     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    -355.61973851     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973031      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038594      -154129.169    -0.999
   2   2s1/2  1/2  -1   3     -38.13010695       154130.655     0.999
                                                      1.486    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321753       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314306        -8619.305    -0.332
   2   2p1/2 -1/2   1   5     -31.68607030       -45064.429     0.331
   2   2p3/2  1/2  -2   3     -31.26306861         8611.684     0.333
   2   2p1/2  1/2   1   3     -31.68614335        45071.796    -0.332
   2   2p3/2  3/2  -2   3     -31.26299418        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830477       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749343        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640433        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613461        -1002.914    -0.318
   2   3p1/2 -1/2   1   5      -1.68396499        -5172.545     0.318
   2   3p3/2  1/2  -2   3      -1.63586790          975.196     0.348
   2   3p1/2  1/2   1   3      -1.68423215         5200.323    -0.348
   2   3p3/2  3/2  -2   3      -1.63560410         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.261
                                      (S)             1.270
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000605

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932109     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930876      2023733.387     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533256      -180154.214    -0.998
   3   2s1/2  1/2  -1   3     -42.98395929       180161.744     0.998
                                                      7.530    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925556       -30275.475    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889404       -10109.696    -0.331
   3   2p1/2 -1/2   1   5     -36.10883023       -52996.490     0.330
   3   2p3/2  1/2  -2   3     -35.58853301        10074.486     0.335
   3   2p1/2  1/2   1   3     -36.10918379        53030.408    -0.334
   3   2p3/2  3/2  -2   3     -35.58817248        30276.749     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343142       -25388.204    -1.000
   3   3s1/2  1/2  -1   3      -3.92985995        25385.871     1.000
                                                     -2.333     0.000

   3   3p3/2 -3/2  -2  14      -2.01586249        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465207        -1262.069    -0.281
   3   3p1/2 -1/2   1   5      -2.07499913        -6259.015     0.281
   3   3p3/2  1/2  -2   4      -2.01348848         1146.787     0.382
   3   3p1/2  1/2   1   4      -2.07616618         6374.832    -0.382
   3   3p3/2  3/2  -2   3      -2.01236668         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.366
                                      (S)             5.396
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001065

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357858     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355201      2312159.536     0.990
                                                      0.506    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050322      -209100.697    -0.998
   4   2s1/2  1/2  -1   3     -48.04753260       209117.180     0.998
                                                     16.482    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480243       -35185.089    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402350       -11765.203    -0.329
   4   2p1/2 -1/2   1   5     -40.73685035       -61848.041     0.328
   4   2p3/2  1/2  -2   3     -40.10324644        11692.842     0.336
   4   2p1/2  1/2   1   3     -40.73761033        61917.578    -0.335
   4   2p3/2  3/2  -2   3     -40.10247123        35187.872     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215594       -29942.789    -1.000
   4   3s1/2  1/2  -1   3      -4.48516974        29935.713     1.000
                                                     -7.076     0.000

   4   3p3/2 -3/2  -2  14      -2.38509292        -4285.044    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269012        -1548.983    -0.251
   4   3p1/2 -1/2   1   5      -2.45740053        -7440.354     0.251
   4   3p3/2  1/2  -2   4      -2.38043333         1334.744     0.408
   4   3p1/2  1/2   1   4      -2.45966751         7656.184    -0.408
   4   3p3/2  3/2  -2   3      -2.37829882         4283.451     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.868
                                      (S)             9.912
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000824

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299558      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300243       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998036       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998337        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092612        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092698        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328325        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092783         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328238         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092869         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856523     -1761353.637    -0.992
   6   1s1/2  1/2  -1   2    -355.64855224      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139014      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134970       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400694       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399448        -8615.926    -0.333
   6   2p1/2 -1/2   1   5     -31.71697077       -45066.392     0.332
   6   2p3/2  1/2  -2   3     -31.29398201         8614.648     0.333
   6   2p1/2  1/2   1   3     -31.71698311        45067.645    -0.332
   6   2p3/2  3/2  -2   2     -31.29396955        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226112       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212974        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832963         -994.084    -0.331
   6   3p1/2 -1/2   1   5      -1.70655512        -5199.418     0.331
   6   3p3/2  1/2  -2   3      -1.65828314          989.264     0.336
   6   3p1/2  1/2   1   3      -1.70660142         5204.201    -0.336
   6   3p3/2  3/2  -2   3      -1.65823675         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.295
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610131     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609310      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183258      -180159.442    -0.998
   7   2s1/2  1/2  -1   3     -43.01231889       180156.715     0.998
                                                     -2.727     0.000

   7   2p3/2 -3/2  -2   9     -35.61587156       -30276.199    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599768       -10085.844    -0.333
   7   2p1/2 -1/2   1   5     -36.13641189       -53019.146     0.332
   7   2p3/2  1/2  -2   3     -35.61612387        10098.148     0.332
   7   2p1/2  1/2   1   3     -36.13628844        53007.311    -0.331
   7   2p3/2  3/2  -2   3     -35.61625011        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398666       -25415.223    -1.000
   7   3s1/2  1/2  -1   3      -3.95523428        25416.174     1.000
                                                      0.951    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509543        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549446        -1182.594    -0.351
   7   3p1/2 -1/2   1   5      -2.09747772        -6353.101     0.350
   7   3p3/2  1/2  -2   3      -2.03589872         1222.534     0.316
   7   3p1/2  1/2   1   3      -2.09707200         6312.926    -0.315
   7   3p3/2  3/2  -2   3      -2.03630840         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.791
                                      (S)            -1.801
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021328     -2312163.066    -0.990
   8   1s1/2  1/2  -1   2    -430.22024953      2312161.848     0.990
                                                     -1.218     0.000

   8   2s1/2 -1/2  -1   7     -48.06084483      -209131.203    -0.998
   8   2s1/2  1/2  -1   3     -48.06831955       209089.588     0.998
                                                    -41.615     0.000

   8   2p3/2 -3/2  -2   9     -40.11635282       -35190.371    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829282       -11639.314    -0.341
   8   2p1/2 -1/2   1   5     -40.75384587       -61969.740     0.340
   8   2p3/2  1/2  -2   3     -40.12024444        11821.060     0.325
   8   2p1/2  1/2   1   3     -40.75193745        61795.129    -0.323
   8   2p3/2  3/2  -2   3     -40.12220791        35183.343     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49387278       -29944.238    -1.000
   8   3s1/2  1/2  -1   3      -4.51139639        29962.363     1.000
                                                     18.124    -0.000

   8   3p3/2 -3/2  -2  14      -2.38641207        -4285.993    -1.000
   8   3p3/2 -1/2  -2   4      -2.39131111        -1241.315    -0.507
   8   3p1/2 -1/2   1   5      -2.47534258        -7758.542     0.507
   8   3p3/2  1/2  -2   4      -2.39686581         1786.457     0.117
   8   3p1/2  1/2   1   4      -2.46976178         7209.303    -0.117
   8   3p3/2  3/2  -2   3      -2.40344069         4290.093     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.601
                                      (S)           -24.708
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001595


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330448034
                  INT       -0.0330448034     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002104531
                  INT       -0.0002104531     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056923
                  INT        0.0000056923     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191091474
                  INT       -0.0191091474     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010631354
                  INT       -0.0010631354     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001129236
                  INT       -0.0001129236     RAT   1.0000000000
 IT   3  charge   DNS        0.0056346875
                  INT        0.0056346875     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042302871
                  INT       -0.0042302871     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000758325
                  INT        0.0000758325     RAT   1.0000000000
 IT   4  charge   DNS        0.0164774431
                  INT        0.0164774431     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041256990
                  INT       -0.0041256990     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160728
                  INT       -0.0000160728     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699210
                  INT       -0.0332699210     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002811282
                  INT       -0.0002811282     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005223
                  INT        0.0000005223     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523779685
                  INT       -0.0523779685     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010852661
                  INT       -0.0010852661     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160629
                  INT        0.0000160629     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486008065
                  INT       -0.0486008065     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001759663
                  INT       -0.0001759663     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000904779
                  INT       -0.0000904779     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344680949
                  INT       -0.0344680949     RAT   1.0000000000
 IT   8  spin     DNS        0.0062785087
                  INT        0.0062785087     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004875095
                  INT       -0.0004875095     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999996648
 <SCF>:     TOTDOSEF    28.9765550082  TOTDOSEFX   28.9765550082

 <CHRDNS>:  TOTNOS       8.9999996648  DQ          -0.0000003352
 <CHRDNS>:  TOTDOS      28.9765550082  TOTDOSX     28.9765550082


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000034 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989121


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.86 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0402   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0732  -0.0000  -0.00116 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639233 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5783   2.6067   -0.8399  -0.0133   0.04153 -0.00039    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6329   3.8951   -0.8502  -0.0140   0.04140 -0.00042    -3.02 v+c   -1.76
 E_band         2.22561548 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.79 s      5.40
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1359   3.5932   -0.3647  -0.0555   0.01367  0.00079     0.41 cor    5.37
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9830   4.9877   -0.3627  -0.0576   0.01365  0.00077    -5.42 v+c   -0.05
 E_band         2.87468620 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.40 s      9.91
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0997   4.5978    0.2765  -0.0991  -0.01801  0.00085     0.73 cor    9.87
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8632   6.0656    0.2837  -0.1023  -0.01797  0.00084    -7.68 v+c    2.19
 E_band         3.50521387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0226  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00123 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.42
 E_band         1.26222882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3538   2.5898    0.2837  -0.0028  -0.01320  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0008  -0.0005   0.00007 -0.00001    0.01
 sum  13.8142   3.9391    0.3015  -0.0052  -0.01361  0.00009    -0.69 v+c   -0.39
 E_band         2.15844229 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.87 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3612   3.5850    0.5345   0.0187  -0.01816 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7240   5.0295    0.5545   0.0172  -0.01858 -0.00058     0.66 v+c   -1.13
 E_band         2.80032732 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.04 s    -24.71
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2906   4.6082    0.8450   0.2473   0.07694 -0.00365    -2.45 cor  -24.60
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6343   6.1095    0.8625   0.2516   0.07658 -0.00367    11.55 v+c  -13.05
 E_band         3.45139482 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9766   9.0000             0.0196           -0.00062
 E_band         4.88188642 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323794505470     
 <SCF>:   QEL    21.895125856486846     
 <SCF>:   QEL    22.987733195545268     
 <SCF>:   QEL    24.065611555000650     
 <SCF>:   QEL    13.014625458368164     
 <SCF>:   QEL    21.939065356182223     
 <SCF>:   QEL    23.029493424156254     
 <SCF>:   QEL    24.109474488680419     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328603

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  4.0233D-07     B =  8.4603D-08
     rms-error for type  2:  V =  4.8088D-07     B =  5.3055D-07
     rms-error for type  3:  V =  1.5100D-07     B =  1.2679D-07
     rms-error for type  4:  V =  1.6379D-07     B =  1.2773D-06
     rms-error for type  5:  V =  3.0308D-07     B =  3.9991D-07
     rms-error for type  6:  V =  2.4080D-07     B =  8.4323D-08
     rms-error for type  7:  V =  9.6033D-08     B =  1.0157D-06
     rms-error for type  8:  V =  9.6831D-08     B =  9.1638D-07
     iter. 233     average:  V =  4.8088D-07     B =  1.2773D-06

     execution time for last iteration        13.380 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 233 ERR 0.481E-06 0.128E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328603    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203565     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220230     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064581     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752879
          Cr     8  24   2  p  3/2     -40.119279     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502634     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722144      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719903       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099476       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097004        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174757        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173784        -1182.170    -0.332
   1   2p1/2 -1/2   1   5      -3.99404998        -6004.220     0.332
   1   2p3/2  1/2  -2   3      -3.96172812         1180.387     0.334
   1   2p1/2  1/2   1   3      -3.99405970         6006.002    -0.334
   1   2p3/2  3/2  -2   3      -3.96171841         3543.832     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    -355.61973878     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973057      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038622      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010693       154130.656     0.999
                                                      1.487    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321779       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314324        -8619.309    -0.332
   2   2p1/2 -1/2   1   5     -31.68607040       -45064.425     0.331
   2   2p3/2  1/2  -2   3     -31.26306871         8611.680     0.333
   2   2p1/2  1/2   1   3     -31.68614353        45071.799    -0.332
   2   2p3/2  3/2  -2   3     -31.26299421        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830527       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749309        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640483        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613483        -1002.929    -0.318
   2   3p1/2 -1/2   1   5      -1.68396494        -5172.530     0.318
   2   3p3/2  1/2  -2   3      -1.63586784          975.182     0.348
   2   3p1/2  1/2   1   3      -1.68423238         5200.337    -0.348
   2   3p3/2  3/2  -2   3      -1.63560377         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.262
                                      (S)             1.272
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000605

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932126     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930891      2023733.387     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533329      -180154.210    -0.998
   3   2s1/2  1/2  -1   3     -42.98395852       180161.748     0.998
                                                      7.538    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925615       -30275.474    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889424       -10109.715    -0.331
   3   2p1/2 -1/2   1   5     -36.10883004       -52996.471     0.330
   3   2p3/2  1/2  -2   3     -35.58853282        10074.467     0.335
   3   2p1/2  1/2   1   3     -36.10918399        53030.427    -0.334
   3   2p3/2  3/2  -2   3     -35.58817189        30276.749     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343330       -25388.205    -1.000
   3   3s1/2  1/2  -1   3      -3.92985793        25385.869     1.000
                                                     -2.336     0.000

   3   3p3/2 -3/2  -2  14      -2.01586434        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465254        -1262.143    -0.281
   3   3p1/2 -1/2   1   5      -2.07499852        -6258.941     0.281
   3   3p3/2  1/2  -2   4      -2.01348768         1146.734     0.382
   3   3p1/2  1/2   1   4      -2.07616685         6374.885    -0.382
   3   3p3/2  3/2  -2   3      -2.01236469         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.372
                                      (S)             5.401
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001066

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357878     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355219      2312159.536     0.990
                                                      0.507    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050486      -209100.688    -0.998
   4   2s1/2  1/2  -1   3     -48.04753089       209117.189     0.998
                                                     16.501    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480373       -35185.088    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402392       -11765.245    -0.329
   4   2p1/2 -1/2   1   5     -40.73684992       -61848.002     0.328
   4   2p3/2  1/2  -2   3     -40.10324599        11692.801     0.336
   4   2p1/2  1/2   1   3     -40.73761075        61917.617    -0.335
   4   2p3/2  3/2  -2   3     -40.10246991        35187.873     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215978       -29942.793    -1.000
   4   3s1/2  1/2  -1   3      -4.48516570        29935.709     1.000
                                                     -7.084     0.000

   4   3p3/2 -3/2  -2  14      -2.38509665        -4285.045    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269098        -1549.135    -0.251
   4   3p1/2 -1/2   1   5      -2.45739947        -7440.201     0.251
   4   3p3/2  1/2  -2   4      -2.38043167         1334.654     0.409
   4   3p1/2  1/2   1   4      -2.45966899         7656.275    -0.408
   4   3p3/2  3/2  -2   3      -2.37829490         4283.450     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.879
                                      (S)             9.923
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000825

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299549      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300235       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998030       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998331        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092605        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092691        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328319        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092777         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328232         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092863         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856524     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855223      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139009      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134960       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400690       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399442        -8615.927    -0.333
   6   2p1/2 -1/2   1   5     -31.71697070       -45066.391     0.332
   6   2p3/2  1/2  -2   3     -31.29398195         8614.647     0.333
   6   2p1/2  1/2   1   3     -31.71698306        45067.646    -0.332
   6   2p3/2  3/2  -2   2     -31.29396947        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226112       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212958        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832957         -994.087    -0.331
   6   3p1/2 -1/2   1   5      -1.70655502        -5199.416     0.331
   6   3p3/2  1/2  -2   3      -1.65828304          989.261     0.336
   6   3p1/2  1/2   1   3      -1.70660137         5204.204    -0.336
   6   3p3/2  3/2  -2   3      -1.65823659         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610133     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609312      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183221      -180159.444    -0.998
   7   2s1/2  1/2  -1   3     -43.01231909       180156.714     0.998
                                                     -2.730     0.000

   7   2p3/2 -3/2  -2   9     -35.61587127       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599754       -10085.837    -0.333
   7   2p1/2 -1/2   1   5     -36.13641189       -53019.153     0.332
   7   2p3/2  1/2  -2   3     -35.61612387        10098.155     0.332
   7   2p1/2  1/2   1   3     -36.13628830        53007.304    -0.331
   7   2p3/2  3/2  -2   3     -35.61625025        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398583       -25415.223    -1.000
   7   3s1/2  1/2  -1   3      -3.95523489        25416.175     1.000
                                                      0.952    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509462        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549411        -1182.572    -0.351
   7   3p1/2 -1/2   1   5      -2.09747786        -6353.123     0.350
   7   3p3/2  1/2  -2   3      -2.03589883         1222.559     0.315
   7   3p1/2  1/2   1   3      -2.09707167         6312.902    -0.315
   7   3p3/2  3/2  -2   3      -2.03630899         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.793
                                      (S)            -1.803
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021235     -2312163.067    -0.990
   8   1s1/2  1/2  -1   2    -430.22024864      2312161.848     0.990
                                                     -1.219     0.000

   8   2s1/2 -1/2  -1   7     -48.06083982      -209131.225    -0.998
   8   2s1/2  1/2  -1   3     -48.06832268       209089.565     0.998
                                                    -41.660     0.000

   8   2p3/2 -3/2  -2   9     -40.11634870       -35190.375    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829078       -11639.218    -0.341
   8   2p1/2 -1/2   1   5     -40.75384599       -61969.833     0.340
   8   2p3/2  1/2  -2   3     -40.12024453        11821.161     0.324
   8   2p1/2  1/2   1   3     -40.75193549        61795.032    -0.323
   8   2p3/2  3/2  -2   3     -40.12221015        35183.339     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49386265       -29944.227    -1.000
   8   3s1/2  1/2  -1   3      -4.51140534        29962.371     1.000
                                                     18.144    -0.000

   8   3p3/2 -3/2  -2  14      -2.38640225        -4285.991    -1.000
   8   3p3/2 -1/2  -2   4      -2.39130586        -1241.188    -0.508
   8   3p1/2 -1/2   1   5      -2.47534675        -7758.671     0.507
   8   3p3/2  1/2  -2   4      -2.39686634         1786.943     0.117
   8   3p1/2  1/2   1   4      -2.46976013         7208.814    -0.117
   8   3p3/2  3/2  -2   3      -2.40344942         4290.095     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.628
                                      (S)           -24.735
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001597


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330447204
                  INT       -0.0330447204     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002106752
                  INT       -0.0002106752     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056980
                  INT        0.0000056980     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191097697
                  INT       -0.0191097697     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010642479
                  INT       -0.0010642479     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001130426
                  INT       -0.0001130426     RAT   1.0000000000
 IT   3  charge   DNS        0.0056345573
                  INT        0.0056345573     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042348838
                  INT       -0.0042348838     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000759186
                  INT        0.0000759186     RAT   1.0000000000
 IT   4  charge   DNS        0.0164772988
                  INT        0.0164772988     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041301829
                  INT       -0.0041301829     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160894
                  INT       -0.0000160894     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699106
                  INT       -0.0332699106     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002814279
                  INT       -0.0002814279     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005228
                  INT        0.0000005228     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523778875
                  INT       -0.0523778875     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010864179
                  INT       -0.0010864179     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160813
                  INT        0.0000160813     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486004951
                  INT       -0.0486004951     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001760882
                  INT       -0.0001760882     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000905754
                  INT       -0.0000905754     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344667479
                  INT       -0.0344667479     RAT   1.0000000000
 IT   8  spin     DNS        0.0062853829
                  INT        0.0062853829     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004880135
                  INT       -0.0004880135     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999988557
 <SCF>:     TOTDOSEF    28.9766114867  TOTDOSEFX   28.9766114867

 <CHRDNS>:  TOTNOS       8.9999988557  DQ          -0.0000011443
 <CHRDNS>:  TOTDOS      28.9766114867  TOTDOSX     28.9766114867


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000114 els.
 E_F CORRECTION      0.00000004
 NEW FERMI ENERGY    0.69989125


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0402   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0733  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5783   2.6067   -0.8408  -0.0133   0.04157 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6330   3.8951   -0.8512  -0.0141   0.04144 -0.00042    -3.02 v+c   -1.76
 E_band         2.22561532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.80 s      5.40
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1360   3.5932   -0.3651  -0.0555   0.01368  0.00080     0.41 cor    5.37
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9831   4.9877   -0.3631  -0.0577   0.01367  0.00077    -5.43 v+c   -0.05
 E_band         2.87468638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.41 s      9.92
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2768  -0.0992  -0.01803  0.00085     0.74 cor    9.88
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2840  -0.1024  -0.01799  0.00084    -7.69 v+c    2.19
 E_band         3.50521378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.42
 E_band         1.26222899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2841  -0.0028  -0.01322  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8142   3.9391    0.3018  -0.0052  -0.01362  0.00009    -0.69 v+c   -0.39
 E_band         2.15844256 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.87 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3613   3.5850    0.5351   0.0188  -0.01818 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7241   5.0295    0.5551   0.0172  -0.01860 -0.00058     0.66 v+c   -1.13
 E_band         2.80032778 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.06 s    -24.74
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2904   4.6082    0.8459   0.2475   0.07702 -0.00366    -2.45 cor  -24.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6342   6.1095    0.8634   0.2519   0.07666 -0.00368    11.56 v+c  -13.07
 E_band         3.45139357 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9766   9.0000             0.0196           -0.00062
 E_band         4.88188651 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323898652442     
 <SCF>:   QEL    21.895125699550437     
 <SCF>:   QEL    22.987733166434410     
 <SCF>:   QEL    24.065611483646055     
 <SCF>:   QEL    13.014625531583587     
 <SCF>:   QEL    21.939065446534460     
 <SCF>:   QEL    23.029493537870742     
 <SCF>:   QEL    24.109474113225151     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463   0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.1445D-07     B =  1.0426D-07
     rms-error for type  2:  V =  7.7224D-07     B =  5.1454D-07
     rms-error for type  3:  V =  2.3922D-07     B =  4.9191D-08
     rms-error for type  4:  V =  8.5416D-08     B =  1.2565D-06
     rms-error for type  5:  V =  3.0337D-07     B =  2.9826D-07
     rms-error for type  6:  V =  1.6305D-07     B =  3.0702D-08
     rms-error for type  7:  V =  9.5069D-08     B =  9.8357D-07
     rms-error for type  8:  V =  1.8647D-07     B =  5.6682D-07
     iter. 234     average:  V =  7.7224D-07     B =  1.2565D-06

     execution time for last iteration        13.370 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 234 ERR 0.772E-06 0.126E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014115     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220231     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064581     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752879
          Cr     8  24   2  p  3/2     -40.119279     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502634     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394926     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722144      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719904       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099476       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75097004        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174757        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173784        -1182.170    -0.332
   1   2p1/2 -1/2   1   5      -3.99404998        -6004.220     0.332
   1   2p3/2  1/2  -2   3      -3.96172812         1180.387     0.334
   1   2p1/2  1/2   1   3      -3.99405970         6006.001    -0.334
   1   2p3/2  3/2  -2   3      -3.96171841         3543.832     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    -355.61973880     -1761355.533    -0.992
   2   1s1/2  1/2  -1   2    -355.61973060      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038622      -154129.169    -0.999
   2   2s1/2  1/2  -1   3     -38.13010695       154130.656     0.999
                                                      1.487    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321780       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314325        -8619.309    -0.332
   2   2p1/2 -1/2   1   5     -31.68607042       -45064.425     0.331
   2   2p3/2  1/2  -2   3     -31.26306873         8611.680     0.333
   2   2p1/2  1/2   1   3     -31.68614354        45071.799    -0.332
   2   2p3/2  3/2  -2   3     -31.26299423        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830525       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749312        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640481        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613482        -1002.928    -0.318
   2   3p1/2 -1/2   1   5      -1.68396495        -5172.531     0.318
   2   3p3/2  1/2  -2   3      -1.63586785          975.183     0.348
   2   3p1/2  1/2   1   3      -1.68423237         5200.336    -0.348
   2   3p3/2  3/2  -2   3      -1.63560380         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.262
                                      (S)             1.272
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000605

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932128     -2023733.188    -0.991
   3   1s1/2  1/2  -1   2    -392.02930894      2023733.387     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533327      -180154.210    -0.998
   3   2s1/2  1/2  -1   3     -42.98395857       180161.748     0.998
                                                      7.538    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925614       -30275.474    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889425       -10109.714    -0.331
   3   2p1/2 -1/2   1   5     -36.10883007       -52996.472     0.330
   3   2p3/2  1/2  -2   3     -35.58853285        10074.468     0.335
   3   2p1/2  1/2   1   3     -36.10918400        53030.426    -0.334
   3   2p3/2  3/2  -2   3     -35.58817194        30276.749     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343321       -25388.205    -1.000
   3   3s1/2  1/2  -1   3      -3.92985803        25385.870     1.000
                                                     -2.336     0.000

   3   3p3/2 -3/2  -2  14      -2.01586425        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465252        -1262.139    -0.281
   3   3p1/2 -1/2   1   5      -2.07499855        -6258.945     0.281
   3   3p3/2  1/2  -2   4      -2.01348772         1146.737     0.382
   3   3p1/2  1/2   1   4      -2.07616681         6374.882    -0.382
   3   3p3/2  3/2  -2   3      -2.01236479         3598.702     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.372
                                      (S)             5.401
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001066

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357881     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355222      2312159.536     0.990
                                                      0.507    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050481      -209100.689    -0.998
   4   2s1/2  1/2  -1   3     -48.04753097       209117.189     0.998
                                                     16.500    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480370       -35185.088    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402392       -11765.243    -0.329
   4   2p1/2 -1/2   1   5     -40.73684995       -61848.003     0.328
   4   2p3/2  1/2  -2   3     -40.10324602        11692.803     0.336
   4   2p1/2  1/2   1   3     -40.73761075        61917.616    -0.335
   4   2p3/2  3/2  -2   3     -40.10246998        35187.873     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49215963       -29942.793    -1.000
   4   3s1/2  1/2  -1   3      -4.48516586        29935.709     1.000
                                                     -7.084     0.000

   4   3p3/2 -3/2  -2  14      -2.38509650        -4285.045    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269095        -1549.129    -0.251
   4   3p1/2 -1/2   1   5      -2.45739951        -7440.207     0.251
   4   3p3/2  1/2  -2   4      -2.38043174         1334.657     0.409
   4   3p1/2  1/2   1   4      -2.45966893         7656.271    -0.408
   4   3p3/2  3/2  -2   3      -2.37829506         4283.450     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.878
                                      (S)             9.923
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000824

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299550      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300236       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998030       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998332        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092606        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092692        -1182.339    -0.333
   5   2p1/2 -1/2   1   6      -4.01328320        -6010.932     0.333
   5   2p3/2  1/2  -2   3      -3.98092778         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328232         6010.769    -0.333
   5   2p3/2  3/2  -2   2      -3.98092864         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856526     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855225      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139010      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134961       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400691       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399443        -8615.927    -0.333
   6   2p1/2 -1/2   1   5     -31.71697071       -45066.391     0.332
   6   2p3/2  1/2  -2   3     -31.29398196         8614.647     0.333
   6   2p1/2  1/2   1   3     -31.71698307        45067.646    -0.332
   6   2p3/2  3/2  -2   2     -31.29396948        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226112       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212959        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832958         -994.086    -0.331
   6   3p1/2 -1/2   1   5      -1.70655502        -5199.416     0.331
   6   3p3/2  1/2  -2   3      -1.65828304          989.261     0.336
   6   3p1/2  1/2   1   3      -1.70660137         5204.204    -0.336
   6   3p3/2  3/2  -2   3      -1.65823660         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610135     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609314      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183223      -180159.444    -0.998
   7   2s1/2  1/2  -1   3     -43.01231910       180156.714     0.998
                                                     -2.730     0.000

   7   2p3/2 -3/2  -2   9     -35.61587129       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599755       -10085.837    -0.333
   7   2p1/2 -1/2   1   5     -36.13641190       -53019.152     0.332
   7   2p3/2  1/2  -2   3     -35.61612388        10098.155     0.332
   7   2p1/2  1/2   1   3     -36.13628832        53007.305    -0.331
   7   2p3/2  3/2  -2   3     -35.61625026        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398586       -25415.223    -1.000
   7   3s1/2  1/2  -1   3      -3.95523487        25416.175     1.000
                                                      0.952    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509464        -3605.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549412        -1182.573    -0.351
   7   3p1/2 -1/2   1   5      -2.09747785        -6353.122     0.350
   7   3p3/2  1/2  -2   3      -2.03589882         1222.558     0.315
   7   3p1/2  1/2   1   3      -2.09707168         6312.903    -0.315
   7   3p3/2  3/2  -2   3      -2.03630898         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.793
                                      (S)            -1.803
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021239     -2312163.067    -0.990
   8   1s1/2  1/2  -1   2    -430.22024867      2312161.848     0.990
                                                     -1.219     0.000

   8   2s1/2 -1/2  -1   7     -48.06084007      -209131.224    -0.998
   8   2s1/2  1/2  -1   3     -48.06832251       209089.566     0.998
                                                    -41.658     0.000

   8   2p3/2 -3/2  -2   9     -40.11634890       -35190.375    -0.998
   8   2p3/2 -1/2  -2   4     -40.11829088       -11639.223    -0.341
   8   2p1/2 -1/2   1   5     -40.75384598       -61969.828     0.340
   8   2p3/2  1/2  -2   3     -40.12024452        11821.156     0.324
   8   2p1/2  1/2   1   3     -40.75193558        61795.037    -0.323
   8   2p3/2  3/2  -2   3     -40.12221003        35183.339     0.998
                                                      0.106     0.000

   8   3s1/2 -1/2  -1  11      -4.49386315       -29944.227    -1.000
   8   3s1/2  1/2  -1   3      -4.51140489        29962.370     1.000
                                                     18.143    -0.000

   8   3p3/2 -3/2  -2  14      -2.38640274        -4285.991    -1.000
   8   3p3/2 -1/2  -2   4      -2.39130612        -1241.194    -0.508
   8   3p1/2 -1/2   1   5      -2.47534654        -7758.665     0.507
   8   3p3/2  1/2  -2   4      -2.39686631         1786.918     0.117
   8   3p1/2  1/2   1   4      -2.46976021         7208.838    -0.117
   8   3p3/2  3/2  -2   3      -2.40344898         4290.095     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.626
                                      (S)           -24.734
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001597


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330447354
                  INT       -0.0330447354     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002106633
                  INT       -0.0002106633     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000056978
                  INT        0.0000056978     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191096812
                  INT       -0.0191096812     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010642015
                  INT       -0.0010642015     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001130361
                  INT       -0.0001130361     RAT   1.0000000000
 IT   3  charge   DNS        0.0056345724
                  INT        0.0056345724     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042346652
                  INT       -0.0042346652     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000759147
                  INT        0.0000759147     RAT   1.0000000000
 IT   4  charge   DNS        0.0164772705
                  INT        0.0164772705     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041299656
                  INT       -0.0041299656     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000160891
                  INT       -0.0000160891     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699165
                  INT       -0.0332699165     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002814133
                  INT       -0.0002814133     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005228
                  INT        0.0000005228     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523779105
                  INT       -0.0523779105     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010863579
                  INT       -0.0010863579     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160804
                  INT        0.0000160804     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486005439
                  INT       -0.0486005439     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001760681
                  INT       -0.0001760681     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000905714
                  INT       -0.0000905714     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344668566
                  INT       -0.0344668566     RAT   1.0000000000
 IT   8  spin     DNS        0.0062850583
                  INT        0.0062850583     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004879894
                  INT       -0.0004879894     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000265
 <SCF>:     TOTDOSEF    28.9765944997  TOTDOSEFX   28.9765944997

 <CHRDNS>:  TOTNOS       9.0000000265  DQ           0.0000000265
 <CHRDNS>:  TOTDOS      28.9765944997  TOTDOSX     28.9765944997


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000003 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.69989125


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0402   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0733  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.91 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5783   2.6067   -0.8408  -0.0133   0.04157 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6330   3.8951   -0.8511  -0.0141   0.04144 -0.00042    -3.02 v+c   -1.76
 E_band         2.22561538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.80 s      5.40
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1360   3.5932   -0.3651  -0.0555   0.01368  0.00080     0.41 cor    5.37
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9831   4.9877   -0.3630  -0.0577   0.01367  0.00077    -5.43 v+c   -0.05
 E_band         2.87468640 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.41 s      9.92
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0997   4.5978    0.2768  -0.0992  -0.01803  0.00085     0.74 cor    9.88
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8632   6.0656    0.2840  -0.1024  -0.01799  0.00084    -7.69 v+c    2.19
 E_band         3.50521378 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.42
 E_band         1.26222899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2840  -0.0028  -0.01321  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8142   3.9391    0.3018  -0.0052  -0.01362  0.00009    -0.69 v+c   -0.39
 E_band         2.15844255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0072   0.0001  -0.00000 -0.00000     0.87 s     -1.80
  p    1.8156   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3613   3.5850    0.5351   0.0188  -0.01818 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7240   5.0295    0.5551   0.0172  -0.01860 -0.00058     0.66 v+c   -1.13
 E_band         2.80032775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.06 s    -24.73
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2904   4.6082    0.8458   0.2475   0.07702 -0.00366    -2.45 cor  -24.63
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6342   6.1095    0.8634   0.2518   0.07666 -0.00368    11.56 v+c  -13.07
 E_band         3.45139362 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9766   9.0000             0.0196           -0.00062
 E_band         4.88188651 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323886524888     
 <SCF>:   QEL    21.895125799275316     
 <SCF>:   QEL    22.987733202671496     
 <SCF>:   QEL    24.065611475902966     
 <SCF>:   QEL    13.014625533624114     
 <SCF>:   QEL    21.939065444042154     
 <SCF>:   QEL    23.029493522976068     
 <SCF>:   QEL    24.109474105560185     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487  -0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  5.6589D-08     B =  9.8636D-08
     rms-error for type  2:  V =  2.2922D-07     B =  4.8853D-07
     rms-error for type  3:  V =  9.2591D-08     B =  5.1677D-08
     rms-error for type  4:  V =  1.2571D-07     B =  1.2389D-06
     rms-error for type  5:  V =  1.5567D-07     B =  2.8626D-07
     rms-error for type  6:  V =  7.5048D-08     B =  3.0331D-08
     rms-error for type  7:  V =  6.6446D-08     B =  9.6765D-07
     rms-error for type  8:  V =  6.2583D-08     B =  5.6781D-07
     iter. 235     average:  V =  2.2922D-07     B =  1.2389D-06

     execution time for last iteration        13.367 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 235 ERR 0.229E-06 0.124E-05 EF  0.69989 -0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220230     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064580     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752878
          Cr     8  24   2  p  3/2     -40.119279     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722140      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719897       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099469       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096995        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174750        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173777        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404990        -6004.220     0.332
   1   2p3/2  1/2  -2   3      -3.96172804         1180.386     0.334
   1   2p1/2  1/2   1   3      -3.99405963         6006.002    -0.334
   1   2p3/2  3/2  -2   3      -3.96171832         3543.832     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    -355.61973905     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973084      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038645      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010696       154130.657     0.999
                                                      1.489    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321802       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314341        -8619.312    -0.332
   2   2p1/2 -1/2   1   5     -31.68607052       -45064.422     0.331
   2   2p3/2  1/2  -2   3     -31.26306882         8611.677     0.333
   2   2p1/2  1/2   1   3     -31.68614370        45071.802    -0.332
   2   2p3/2  3/2  -2   3     -31.26299427        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830564       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749286        21220.300     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63640519        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613499        -1002.939    -0.318
   2   3p1/2 -1/2   1   5      -1.68396491        -5172.519     0.318
   2   3p3/2  1/2  -2   3      -1.63586781          975.173     0.348
   2   3p1/2  1/2   1   3      -1.68423255         5200.347    -0.348
   2   3p3/2  3/2  -2   3      -1.63560355         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.263
                                      (S)             1.273
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932145     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930910      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533386      -180154.207    -0.998
   3   2s1/2  1/2  -1   3     -42.98395800       180161.752     0.998
                                                      7.544    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925662       -30275.474    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889442       -10109.729    -0.331
   3   2p1/2 -1/2   1   5     -36.10882995       -52996.458     0.330
   3   2p3/2  1/2  -2   3     -35.58853272        10074.453     0.335
   3   2p1/2  1/2   1   3     -36.10918417        53030.440    -0.334
   3   2p3/2  3/2  -2   3     -35.58817150        30276.750     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343467       -25388.206    -1.000
   3   3s1/2  1/2  -1   3      -3.92985646        25385.868     1.000
                                                     -2.338     0.000

   3   3p3/2 -3/2  -2  14      -2.01586568        -3599.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465288        -1262.196    -0.281
   3   3p1/2 -1/2   1   5      -2.07499808        -6258.887     0.281
   3   3p3/2  1/2  -2   4      -2.01348710         1146.696     0.382
   3   3p1/2  1/2   1   4      -2.07616733         6374.923    -0.382
   3   3p3/2  3/2  -2   3      -2.01236326         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.376
                                      (S)             5.406
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001067

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357903     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355241      2312159.537     0.990
                                                      0.507    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050612      -209100.682    -0.998
   4   2s1/2  1/2  -1   3     -48.04752965       209117.197     0.998
                                                     16.515    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480475       -35185.087    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402428       -11765.275    -0.329
   4   2p1/2 -1/2   1   5     -40.73684964       -61847.972     0.328
   4   2p3/2  1/2  -2   3     -40.10324569        11692.771     0.336
   4   2p1/2  1/2   1   3     -40.73761111        61917.647    -0.335
   4   2p3/2  3/2  -2   3     -40.10246896        35187.875     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216264       -29942.796    -1.000
   4   3s1/2  1/2  -1   3      -4.48516269        29935.706     1.000
                                                     -7.090     0.000

   4   3p3/2 -3/2  -2  14      -2.38509944        -4285.046    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269163        -1549.249    -0.251
   4   3p1/2 -1/2   1   5      -2.45739868        -7440.087     0.251
   4   3p3/2  1/2  -2   4      -2.38043044         1334.586     0.409
   4   3p1/2  1/2   1   4      -2.45967009         7656.343    -0.408
   4   3p3/2  3/2  -2   3      -2.37829198         4283.449     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.887
                                      (S)             9.932
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000825

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299543      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300230       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998026       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998328        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092601        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092687        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328315        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092773         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328227         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092859         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856528     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855227      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139007      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134955       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400689       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399440        -8615.927    -0.333
   6   2p1/2 -1/2   1   5     -31.71697067       -45066.391     0.332
   6   2p3/2  1/2  -2   3     -31.29398191         8614.647     0.333
   6   2p1/2  1/2   1   3     -31.71698303        45067.646    -0.332
   6   2p3/2  3/2  -2   2     -31.29396942        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226111       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212948        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832954         -994.088    -0.331
   6   3p1/2 -1/2   1   5      -1.70655495        -5199.414     0.331
   6   3p3/2  1/2  -2   3      -1.65828296          989.259     0.336
   6   3p1/2  1/2   1   3      -1.70660133         5204.206    -0.336
   6   3p3/2  3/2  -2   3      -1.65823648         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.298
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610140     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609318      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183195      -180159.445    -0.998
   7   2s1/2  1/2  -1   3     -43.01231926       180156.713     0.998
                                                     -2.732     0.000

   7   2p3/2 -3/2  -2   9     -35.61587107       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599745       -10085.831    -0.333
   7   2p1/2 -1/2   1   5     -36.13641192       -53019.158     0.332
   7   2p3/2  1/2  -2   3     -35.61612389        10098.160     0.332
   7   2p1/2  1/2   1   3     -36.13628822        53007.299    -0.331
   7   2p3/2  3/2  -2   3     -35.61625039        30275.736     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398520       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523536        25416.175     1.000
                                                      0.953    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509400        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549384        -1182.556    -0.351
   7   3p1/2 -1/2   1   5      -2.09747797        -6353.140     0.350
   7   3p3/2  1/2  -2   3      -2.03589892         1222.578     0.315
   7   3p1/2  1/2   1   3      -2.09707142         6312.883    -0.315
   7   3p3/2  3/2  -2   3      -2.03630945         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.795
                                      (S)            -1.804
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000233

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021166     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024797      2312161.847     0.990
                                                     -1.220     0.000

   8   2s1/2 -1/2  -1   7     -48.06083618      -209131.241    -0.998
   8   2s1/2  1/2  -1   3     -48.06832493       209089.549     0.998
                                                    -41.693     0.000

   8   2p3/2 -3/2  -2   9     -40.11634569       -35190.378    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828930       -11639.148    -0.341
   8   2p1/2 -1/2   1   5     -40.75384607       -61969.900     0.340
   8   2p3/2  1/2  -2   3     -40.12024459        11821.235     0.324
   8   2p1/2  1/2   1   3     -40.75193406        61794.961    -0.323
   8   2p3/2  3/2  -2   3     -40.12221177        35183.336     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49385530       -29944.219    -1.000
   8   3s1/2  1/2  -1   3      -4.51141183        29962.377     1.000
                                                     18.158    -0.000

   8   3p3/2 -3/2  -2  14      -2.38639513        -4285.989    -1.000
   8   3p3/2 -1/2  -2   4      -2.39130204        -1241.096    -0.508
   8   3p1/2 -1/2   1   5      -2.47534978        -7758.765     0.508
   8   3p3/2  1/2  -2   4      -2.39686673         1787.295     0.117
   8   3p1/2  1/2   1   4      -2.46975894         7208.459    -0.116
   8   3p3/2  3/2  -2   3      -2.40345574         4290.096     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.647
                                      (S)           -24.755
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001598


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330446681
                  INT       -0.0330446681     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002108351
                  INT       -0.0002108351     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057022
                  INT        0.0000057022     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191101776
                  INT       -0.0191101776     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010650605
                  INT       -0.0010650605     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001131285
                  INT       -0.0001131285     RAT   1.0000000000
 IT   3  charge   DNS        0.0056344704
                  INT        0.0056344704     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042382357
                  INT       -0.0042382357     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000759817
                  INT        0.0000759817     RAT   1.0000000000
 IT   4  charge   DNS        0.0164771658
                  INT        0.0164771658     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041334495
                  INT       -0.0041334495     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161024
                  INT       -0.0000161024     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699070
                  INT       -0.0332699070     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002816455
                  INT       -0.0002816455     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005233
                  INT        0.0000005233     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523778431
                  INT       -0.0523778431     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010872487
                  INT       -0.0010872487     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000160950
                  INT        0.0000160950     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486002934
                  INT       -0.0486002934     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001761505
                  INT       -0.0001761505     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000906474
                  INT       -0.0000906474     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344657996
                  INT       -0.0344657996     RAT   1.0000000000
 IT   8  spin     DNS        0.0062904016
                  INT        0.0062904016     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004883802
                  INT       -0.0004883802     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999991152
 <SCF>:     TOTDOSEF    28.9766417768  TOTDOSEFX   28.9766417768

 <CHRDNS>:  TOTNOS       8.9999991152  DQ          -0.0000008848
 <CHRDNS>:  TOTDOS      28.9766417768  TOTDOSX     28.9766417768


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000088 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.69989128


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0402   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0734  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.92 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5784   2.6067   -0.8415  -0.0133   0.04160 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6331   3.8951   -0.8518  -0.0141   0.04148 -0.00043    -3.02 v+c   -1.76
 E_band         2.22561526 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.81 s      5.41
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1360   3.5932   -0.3654  -0.0556   0.01369  0.00080     0.41 cor    5.38
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9832   4.9877   -0.3634  -0.0577   0.01368  0.00077    -5.43 v+c   -0.05
 E_band         2.87468655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.42 s      9.93
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2770  -0.0993  -0.01804  0.00086     0.74 cor    9.89
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2843  -0.1025  -0.01801  0.00084    -7.69 v+c    2.19
 E_band         3.50521370 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00036  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.43
 E_band         1.26222912 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2843  -0.0028  -0.01323  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8142   3.9391    0.3020  -0.0052  -0.01363  0.00009    -0.69 v+c   -0.39
 E_band         2.15844276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0073   0.0001  -0.00000 -0.00000     0.87 s     -1.80
  p    1.8157   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3613   3.5850    0.5355   0.0188  -0.01820 -0.00058    -0.23 cor   -1.79
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7241   5.0295    0.5555   0.0173  -0.01861 -0.00058     0.66 v+c   -1.13
 E_band         2.80032811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.07 s    -24.75
  p    1.8038   0.8184    0.0109   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2903   4.6082    0.8465   0.2477   0.07708 -0.00366    -2.45 cor  -24.65
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6341   6.1095    0.8641   0.2521   0.07673 -0.00368    11.57 v+c  -13.08
 E_band         3.45139266 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9766   9.0000             0.0196           -0.00062
 E_band         4.88188658 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964323964145365     
 <SCF>:   QEL    21.895125687333362     
 <SCF>:   QEL    22.987733181974782     
 <SCF>:   QEL    24.065611413573123     
 <SCF>:   QEL    13.014625597910378     
 <SCF>:   QEL    21.939065517313672     
 <SCF>:   QEL    23.029493613212399     
 <SCF>:   QEL    24.109473813858692     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.1947D-07     B =  1.1562D-07
     rms-error for type  2:  V =  1.6799D-07     B =  4.5231D-07
     rms-error for type  3:  V =  8.1009D-08     B =  6.6250D-08
     rms-error for type  4:  V =  7.2334D-08     B =  1.2142D-06
     rms-error for type  5:  V =  8.3288D-08     B =  1.9007D-07
     rms-error for type  6:  V =  2.9830D-08     B =  6.0963D-08
     rms-error for type  7:  V =  6.8534D-08     B =  9.2468D-07
     rms-error for type  8:  V =  3.5304D-08     B =  2.8297D-07
     iter. 236     average:  V =  1.6799D-07     B =  1.2142D-06

     execution time for last iteration        13.368 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 236 ERR 0.168E-06 0.121E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064580     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752878
          Cr     8  24   2  p  3/2     -40.119278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722137      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719893       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099464       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096989        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174746        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173772        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404984        -6004.219     0.332
   1   2p3/2  1/2  -2   3      -3.96172799         1180.386     0.334
   1   2p1/2  1/2   1   3      -3.99405958         6006.003    -0.334
   1   2p3/2  3/2  -2   3      -3.96171826         3543.832     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    -355.61973923     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973102      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038661      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010697       154130.657     0.999
                                                      1.489    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321818       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314353        -8619.314    -0.332
   2   2p1/2 -1/2   1   5     -31.68607060       -45064.420     0.331
   2   2p3/2  1/2  -2   3     -31.26306891         8611.675     0.333
   2   2p1/2  1/2   1   3     -31.68614382        45071.804    -0.332
   2   2p3/2  3/2  -2   3     -31.26299431        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830591       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749270        21220.300     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63640546        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613511        -1002.947    -0.318
   2   3p1/2 -1/2   1   5      -1.68396490        -5172.511     0.318
   2   3p3/2  1/2  -2   3      -1.63586778          975.166     0.348
   2   3p1/2  1/2   1   3      -1.68423267         5200.354    -0.348
   2   3p3/2  3/2  -2   3      -1.63560339         2966.125     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.273
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932159     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930923      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533427      -180154.205    -0.998
   3   2s1/2  1/2  -1   3     -42.98395761       180161.754     0.998
                                                      7.549    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925696       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889455       -10109.739    -0.331
   3   2p1/2 -1/2   1   5     -36.10882987       -52996.448     0.330
   3   2p3/2  1/2  -2   3     -35.58853264        10074.443     0.335
   3   2p1/2  1/2   1   3     -36.10918430        53030.450    -0.334
   3   2p3/2  3/2  -2   3     -35.58817121        30276.750     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343567       -25388.207    -1.000
   3   3s1/2  1/2  -1   3      -3.92985538        25385.868     1.000
                                                     -2.339     0.000

   3   3p3/2 -3/2  -2  14      -2.01586666        -3599.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465313        -1262.235    -0.281
   3   3p1/2 -1/2   1   5      -2.07499776        -6258.848     0.281
   3   3p3/2  1/2  -2   4      -2.01348668         1146.668     0.383
   3   3p1/2  1/2   1   4      -2.07616769         6374.951    -0.382
   3   3p3/2  3/2  -2   3      -2.01236221         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.379
                                      (S)             5.409
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001067

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357920     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355256      2312159.537     0.990
                                                      0.508    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050705      -209100.677    -0.998
   4   2s1/2  1/2  -1   3     -48.04752873       209117.202     0.998
                                                     16.525    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480550       -35185.086    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402454       -11765.298    -0.329
   4   2p1/2 -1/2   1   5     -40.73684943       -61847.951     0.328
   4   2p3/2  1/2  -2   3     -40.10324547        11692.749     0.336
   4   2p1/2  1/2   1   3     -40.73761138        61917.668    -0.335
   4   2p3/2  3/2  -2   3     -40.10246826        35187.876     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216475       -29942.798    -1.000
   4   3s1/2  1/2  -1   3      -4.48516048        29935.703     1.000
                                                     -7.095     0.000

   4   3p3/2 -3/2  -2  14      -2.38510149        -4285.046    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269211        -1549.332    -0.251
   4   3p1/2 -1/2   1   5      -2.45739811        -7440.002     0.251
   4   3p3/2  1/2  -2   4      -2.38042953         1334.537     0.409
   4   3p1/2  1/2   1   4      -2.45967091         7656.393    -0.408
   4   3p3/2  3/2  -2   3      -2.37828983         4283.448     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.893
                                      (S)             9.938
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299539      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300227       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998023       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998326        23351.217     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092598        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092685        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328313        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092771         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328225         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092857         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856532     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855230      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139006      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134951       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400688       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399438        -8615.928    -0.333
   6   2p1/2 -1/2   1   5     -31.71697065       -45066.390     0.332
   6   2p3/2  1/2  -2   3     -31.29398189         8614.646     0.333
   6   2p1/2  1/2   1   3     -31.71698302        45067.646    -0.332
   6   2p3/2  3/2  -2   2     -31.29396939        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226111       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212940        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832951         -994.090    -0.331
   6   3p1/2 -1/2   1   5      -1.70655490        -5199.412     0.331
   6   3p3/2  1/2  -2   3      -1.65828291          989.258     0.336
   6   3p1/2  1/2   1   3      -1.70660130         5204.207    -0.336
   6   3p3/2  3/2  -2   3      -1.65823640         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610145     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609323      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183177      -180159.446    -0.998
   7   2s1/2  1/2  -1   3     -43.01231940       180156.712     0.998
                                                     -2.734     0.000

   7   2p3/2 -3/2  -2   9     -35.61587093       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599739       -10085.827    -0.333
   7   2p1/2 -1/2   1   5     -36.13641194       -53019.162     0.332
   7   2p3/2  1/2  -2   3     -35.61612391        10098.164     0.332
   7   2p1/2  1/2   1   3     -36.13628816        53007.296    -0.331
   7   2p3/2  3/2  -2   3     -35.61625049        30275.735     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398473       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523571        25416.175     1.000
                                                      0.953    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509355        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549364        -1182.543    -0.351
   7   3p1/2 -1/2   1   5      -2.09747805        -6353.152     0.350
   7   3p3/2  1/2  -2   3      -2.03589899         1222.591     0.315
   7   3p1/2  1/2   1   3      -2.09707123         6312.869    -0.315
   7   3p3/2  3/2  -2   3      -2.03630979         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.796
                                      (S)            -1.806
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021116     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024749      2312161.847     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06083353      -209131.253    -0.998
   8   2s1/2  1/2  -1   3     -48.06832659       209089.537     0.998
                                                    -41.717     0.000

   8   2p3/2 -3/2  -2   9     -40.11634351       -35190.380    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828823       -11639.097    -0.341
   8   2p1/2 -1/2   1   5     -40.75384614       -61969.948     0.340
   8   2p3/2  1/2  -2   3     -40.12024464        11821.289     0.324
   8   2p1/2  1/2   1   3     -40.75193303        61794.909    -0.323
   8   2p3/2  3/2  -2   3     -40.12221296        35183.334     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49384993       -29944.212    -1.000
   8   3s1/2  1/2  -1   3      -4.51141657        29962.381     1.000
                                                     18.168    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638993        -4285.988    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129925        -1241.028    -0.508
   8   3p1/2 -1/2   1   5      -2.47535200        -7758.833     0.508
   8   3p3/2  1/2  -2   4      -2.39686701         1787.553     0.116
   8   3p1/2  1/2   1   4      -2.46975807         7208.200    -0.116
   8   3p3/2  3/2  -2   3      -2.40346037         4290.097     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.661
                                      (S)           -24.769
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001599


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330446309
                  INT       -0.0330446309     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002109518
                  INT       -0.0002109518     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057053
                  INT        0.0000057053     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191104718
                  INT       -0.0191104718     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010656553
                  INT       -0.0010656553     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001131913
                  INT       -0.0001131913     RAT   1.0000000000
 IT   3  charge   DNS        0.0056344072
                  INT        0.0056344072     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042406900
                  INT       -0.0042406900     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000760280
                  INT        0.0000760280     RAT   1.0000000000
 IT   4  charge   DNS        0.0164770643
                  INT        0.0164770643     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041358410
                  INT       -0.0041358410     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161122
                  INT       -0.0000161122     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699049
                  INT       -0.0332699049     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002818047
                  INT       -0.0002818047     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005236
                  INT        0.0000005236     RAT   1.0000000001
 IT   6  charge   DNS       -0.0523778128
                  INT       -0.0523778128     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010878556
                  INT       -0.0010878556     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000161051
                  INT        0.0000161051     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486001490
                  INT       -0.0486001490     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001761914
                  INT       -0.0001761914     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000907003
                  INT       -0.0000907003     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344651087
                  INT       -0.0344651087     RAT   1.0000000000
 IT   8  spin     DNS        0.0062940771
                  INT        0.0062940771     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004886486
                  INT       -0.0004886486     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999994127
 <SCF>:     TOTDOSEF    28.9766628168  TOTDOSEFX   28.9766628168

 <CHRDNS>:  TOTNOS       8.9999994127  DQ          -0.0000005873
 <CHRDNS>:  TOTDOS      28.9766628168  TOTDOSX     28.9766628168


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000059 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.69989130


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0403   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0734  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639290 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.92 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5784   2.6067   -0.8420  -0.0133   0.04163 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6331   3.8951   -0.8523  -0.0141   0.04150 -0.00043    -3.02 v+c   -1.76
 E_band         2.22561521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.81 s      5.41
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1361   3.5932   -0.3656  -0.0556   0.01370  0.00080     0.41 cor    5.38
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9832   4.9877   -0.3636  -0.0577   0.01369  0.00077    -5.43 v+c   -0.05
 E_band         2.87468665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.42 s      9.94
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2772  -0.0993  -0.01806  0.00086     0.74 cor    9.89
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2845  -0.1025  -0.01802  0.00084    -7.70 v+c    2.19
 E_band         3.50521363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00037  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.43
 E_band         1.26222921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2844  -0.0028  -0.01323  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8143   3.9391    0.3022  -0.0052  -0.01364  0.00009    -0.69 v+c   -0.39
 E_band         2.15844291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0073   0.0001  -0.00000 -0.00000     0.87 s     -1.81
  p    1.8157   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3614   3.5850    0.5358   0.0188  -0.01821 -0.00058    -0.23 cor   -1.80
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7241   5.0295    0.5559   0.0173  -0.01862 -0.00058     0.66 v+c   -1.13
 E_band         2.80032834 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.08 s    -24.77
  p    1.8038   0.8184    0.0110   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2902   4.6082    0.8470   0.2479   0.07713 -0.00366    -2.45 cor  -24.66
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6340   6.1095    0.8646   0.2522   0.07677 -0.00368    11.58 v+c  -13.08
 E_band         3.45139199 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9767   9.0000             0.0196           -0.00062
 E_band         4.88188662 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964324012056958     
 <SCF>:   QEL    21.895125655357024     
 <SCF>:   QEL    22.987733183703373     
 <SCF>:   QEL    24.065611356711837     
 <SCF>:   QEL    13.014625646250932     
 <SCF>:   QEL    21.939065569101093     
 <SCF>:   QEL    23.029493668874593     
 <SCF>:   QEL    24.109473616735162     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227  -0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  2.9541D-07     B =  1.2121D-07
     rms-error for type  2:  V =  6.0207D-07     B =  3.9620D-07
     rms-error for type  3:  V =  2.2487D-07     B =  9.7550D-08
     rms-error for type  4:  V =  1.9104D-07     B =  1.1732D-06
     rms-error for type  5:  V =  8.1536D-08     B =  1.1506D-07
     rms-error for type  6:  V =  9.6091D-08     B =  1.0208D-07
     rms-error for type  7:  V =  2.8426D-08     B =  8.7467D-07
     rms-error for type  8:  V =  8.3876D-08     B =  1.1019D-07
     iter. 237     average:  V =  6.0207D-07     B =  1.1732D-06

     execution time for last iteration        13.393 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 237 ERR 0.602E-06 0.117E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064580     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752878
          Cr     8  24   2  p  3/2     -40.119278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722137      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719892       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099464       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096988        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174746        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173772        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404984        -6004.219     0.332
   1   2p3/2  1/2  -2   3      -3.96172798         1180.385     0.334
   1   2p1/2  1/2   1   3      -3.99405957         6006.003    -0.334
   1   2p3/2  3/2  -2   3      -3.96171825         3543.832     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    -355.61973927     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973106      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038664      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010699       154130.657     0.999
                                                      1.489    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321820       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314355        -8619.314    -0.332
   2   2p1/2 -1/2   1   5     -31.68607062       -45064.420     0.331
   2   2p3/2  1/2  -2   3     -31.26306892         8611.675     0.333
   2   2p1/2  1/2   1   3     -31.68614384        45071.804    -0.332
   2   2p3/2  3/2  -2   3     -31.26299432        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830593       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749268        21220.300     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63640548        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613512        -1002.948    -0.318
   2   3p1/2 -1/2   1   5      -1.68396490        -5172.511     0.318
   2   3p3/2  1/2  -2   3      -1.63586778          975.165     0.348
   2   3p1/2  1/2   1   3      -1.68423269         5200.354    -0.348
   2   3p3/2  3/2  -2   3      -1.63560337         2966.125     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.273
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932162     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930926      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533432      -180154.205    -0.998
   3   2s1/2  1/2  -1   3     -42.98395758       180161.754     0.998
                                                      7.549    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925701       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889458       -10109.740    -0.331
   3   2p1/2 -1/2   1   5     -36.10882987       -52996.447     0.330
   3   2p3/2  1/2  -2   3     -35.58853264        10074.442     0.335
   3   2p1/2  1/2   1   3     -36.10918433        53030.451    -0.334
   3   2p3/2  3/2  -2   3     -35.58817119        30276.750     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343577       -25388.207    -1.000
   3   3s1/2  1/2  -1   3      -3.92985528        25385.868     1.000
                                                     -2.339     0.000

   3   3p3/2 -3/2  -2  14      -2.01586676        -3599.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465316        -1262.239    -0.281
   3   3p1/2 -1/2   1   5      -2.07499773        -6258.844     0.281
   3   3p3/2  1/2  -2   4      -2.01348664         1146.665     0.383
   3   3p1/2  1/2   1   4      -2.07616772         6374.954    -0.382
   3   3p3/2  3/2  -2   3      -2.01236211         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.380
                                      (S)             5.409
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001068

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357924     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355261      2312159.537     0.990
                                                      0.508    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050717      -209100.677    -0.998
   4   2s1/2  1/2  -1   3     -48.04752864       209117.203     0.998
                                                     16.526    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480559       -35185.086    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402459       -11765.301    -0.329
   4   2p1/2 -1/2   1   5     -40.73684942       -61847.948     0.328
   4   2p3/2  1/2  -2   3     -40.10324546        11692.747     0.336
   4   2p1/2  1/2   1   3     -40.73761142        61917.670    -0.335
   4   2p3/2  3/2  -2   3     -40.10246819        35187.876     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216500       -29942.798    -1.000
   4   3s1/2  1/2  -1   3      -4.48516022        29935.703     1.000
                                                     -7.095     0.000

   4   3p3/2 -3/2  -2  14      -2.38510173        -4285.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269217        -1549.342    -0.251
   4   3p1/2 -1/2   1   5      -2.45739804        -7439.993     0.251
   4   3p3/2  1/2  -2   4      -2.38042943         1334.531     0.409
   4   3p1/2  1/2   1   4      -2.45967100         7656.399    -0.408
   4   3p3/2  3/2  -2   3      -2.37828959         4283.448     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.894
                                      (S)             9.938
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299539      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300227       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998023       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998326        23351.217     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092598        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092685        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328313        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092771         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328225         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092857         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856534     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855232      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139006      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134952       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400688       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399439        -8615.928    -0.333
   6   2p1/2 -1/2   1   5     -31.71697065       -45066.390     0.332
   6   2p3/2  1/2  -2   3     -31.29398189         8614.646     0.333
   6   2p1/2  1/2   1   3     -31.71698302        45067.647    -0.332
   6   2p3/2  3/2  -2   2     -31.29396940        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226111       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212939        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832951         -994.090    -0.331
   6   3p1/2 -1/2   1   5      -1.70655489        -5199.412     0.331
   6   3p3/2  1/2  -2   3      -1.65828291          989.258     0.336
   6   3p1/2  1/2   1   3      -1.70660130         5204.207    -0.336
   6   3p3/2  3/2  -2   3      -1.65823640         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610147     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609325      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183175      -180159.446    -0.998
   7   2s1/2  1/2  -1   3     -43.01231942       180156.712     0.998
                                                     -2.734     0.000

   7   2p3/2 -3/2  -2   9     -35.61587092       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599739       -10085.827    -0.333
   7   2p1/2 -1/2   1   5     -36.13641195       -53019.162     0.332
   7   2p3/2  1/2  -2   3     -35.61612392        10098.165     0.332
   7   2p1/2  1/2   1   3     -36.13628816        53007.295    -0.331
   7   2p3/2  3/2  -2   3     -35.61625052        30275.735     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398468       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523576        25416.175     1.000
                                                      0.954    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509349        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549362        -1182.542    -0.351
   7   3p1/2 -1/2   1   5      -2.09747806        -6353.154     0.350
   7   3p3/2  1/2  -2   3      -2.03589900         1222.593     0.315
   7   3p1/2  1/2   1   3      -2.09707121         6312.867    -0.315
   7   3p3/2  3/2  -2   3      -2.03630984         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.796
                                      (S)            -1.806
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021111     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024744      2312161.847     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06083327      -209131.255    -0.998
   8   2s1/2  1/2  -1   3     -48.06832676       209089.535     0.998
                                                    -41.719     0.000

   8   2p3/2 -3/2  -2   9     -40.11634329       -35190.380    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828812       -11639.092    -0.341
   8   2p1/2 -1/2   1   5     -40.75384615       -61969.953     0.340
   8   2p3/2  1/2  -2   3     -40.12024465        11821.294     0.324
   8   2p1/2  1/2   1   3     -40.75193293        61794.904    -0.323
   8   2p3/2  3/2  -2   3     -40.12221308        35183.334     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49384940       -29944.212    -1.000
   8   3s1/2  1/2  -1   3      -4.51141705        29962.381     1.000
                                                     18.169    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638941        -4285.988    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129898        -1241.021    -0.508
   8   3p1/2 -1/2   1   5      -2.47535222        -7758.840     0.508
   8   3p3/2  1/2  -2   4      -2.39686704         1787.579     0.116
   8   3p1/2  1/2   1   4      -2.46975798         7208.174    -0.116
   8   3p3/2  3/2  -2   3      -2.40346083         4290.097     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.663
                                      (S)           -24.771
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001599


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330446320
                  INT       -0.0330446320     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002109630
                  INT       -0.0002109630     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057056
                  INT        0.0000057056     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191104766
                  INT       -0.0191104766     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010657183
                  INT       -0.0010657183     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001131973
                  INT       -0.0001131973     RAT   1.0000000000
 IT   3  charge   DNS        0.0056344047
                  INT        0.0056344047     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042409424
                  INT       -0.0042409424     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000760330
                  INT        0.0000760330     RAT   1.0000000000
 IT   4  charge   DNS        0.0164770376
                  INT        0.0164770376     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041360851
                  INT       -0.0041360851     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161135
                  INT       -0.0000161135     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699071
                  INT       -0.0332699071     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002818208
                  INT       -0.0002818208     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005237
                  INT        0.0000005237     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523778186
                  INT       -0.0523778186     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010879143
                  INT       -0.0010879143     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000161062
                  INT        0.0000161062     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486001494
                  INT       -0.0486001494     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001761848
                  INT       -0.0001761848     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000907061
                  INT       -0.0000907061     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344650577
                  INT       -0.0344650577     RAT   1.0000000000
 IT   8  spin     DNS        0.0062944572
                  INT        0.0062944572     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004886760
                  INT       -0.0004886760     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999437
 <SCF>:     TOTDOSEF    28.9766587124  TOTDOSEFX   28.9766587124

 <CHRDNS>:  TOTNOS       8.9999999437  DQ          -0.0000000563
 <CHRDNS>:  TOTDOS      28.9766587124  TOTDOSX     28.9766587124


 *******************************************************************************

 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    0.69989130


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0403   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0734  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.92 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5784   2.6067   -0.8420  -0.0133   0.04163 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6331   3.8951   -0.8524  -0.0141   0.04150 -0.00043    -3.02 v+c   -1.76
 E_band         2.22561521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.81 s      5.41
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1361   3.5932   -0.3656  -0.0556   0.01370  0.00080     0.41 cor    5.38
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9832   4.9877   -0.3636  -0.0577   0.01369  0.00077    -5.43 v+c   -0.05
 E_band         2.87468667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.42 s      9.94
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2772  -0.0994  -0.01806  0.00086     0.74 cor    9.89
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2845  -0.1025  -0.01802  0.00084    -7.70 v+c    2.19
 E_band         3.50521361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00037  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.43
 E_band         1.26222922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2845  -0.0028  -0.01323  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8143   3.9391    0.3022  -0.0052  -0.01364  0.00009    -0.69 v+c   -0.39
 E_band         2.15844292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0073   0.0001  -0.00000 -0.00000     0.87 s     -1.81
  p    1.8157   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3614   3.5850    0.5359   0.0188  -0.01821 -0.00058    -0.23 cor   -1.80
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7241   5.0295    0.5559   0.0173  -0.01862 -0.00058     0.66 v+c   -1.13
 E_band         2.80032837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.08 s    -24.77
  p    1.8038   0.8184    0.0110   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2902   4.6082    0.8471   0.2479   0.07713 -0.00366    -2.45 cor  -24.66
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6340   6.1095    0.8646   0.2522   0.07677 -0.00368    11.58 v+c  -13.08
 E_band         3.45139192 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9767   9.0000             0.0196           -0.00062
 E_band         4.88188662 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964324013022926     
 <SCF>:   QEL    21.895125662875792     
 <SCF>:   QEL    22.987733188139046     
 <SCF>:   QEL    24.065611349391581     
 <SCF>:   QEL    13.014625655265789     
 <SCF>:   QEL    21.939065579112921     
 <SCF>:   QEL    23.029493676144583     
 <SCF>:   QEL    24.109473587132047     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568  -0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463   0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.5506D-07     B =  1.1925D-07
     rms-error for type  2:  V =  7.6367D-07     B =  3.7098D-07
     rms-error for type  3:  V =  2.8600D-07     B =  9.6300D-08
     rms-error for type  4:  V =  2.0846D-07     B =  1.1547D-06
     rms-error for type  5:  V =  1.3932D-07     B =  9.6738D-08
     rms-error for type  6:  V =  1.5964D-07     B =  1.1028D-07
     rms-error for type  7:  V =  3.1821D-08     B =  8.5520D-07
     rms-error for type  8:  V =  9.7675D-08     B =  8.5855D-08
     iter. 238     average:  V =  7.6367D-07     B =  1.1547D-06

     execution time for last iteration        13.372 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 238 ERR 0.764E-06 0.115E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064580     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752878
          Cr     8  24   2  p  3/2     -40.119278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722137      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719892       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099464       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096988        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174745        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173772        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404984        -6004.219     0.332
   1   2p3/2  1/2  -2   3      -3.96172798         1180.385     0.334
   1   2p1/2  1/2   1   3      -3.99405957         6006.003    -0.334
   1   2p3/2  3/2  -2   3      -3.96171825         3543.832     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    -355.61973927     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973106      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038664      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010699       154130.657     0.999
                                                      1.489    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321820       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314355        -8619.314    -0.332
   2   2p1/2 -1/2   1   5     -31.68607062       -45064.420     0.331
   2   2p3/2  1/2  -2   3     -31.26306892         8611.675     0.333
   2   2p1/2  1/2   1   3     -31.68614384        45071.804    -0.332
   2   2p3/2  3/2  -2   3     -31.26299432        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830593       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749268        21220.300     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63640548        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613512        -1002.948    -0.318
   2   3p1/2 -1/2   1   5      -1.68396490        -5172.511     0.318
   2   3p3/2  1/2  -2   3      -1.63586778          975.165     0.348
   2   3p1/2  1/2   1   3      -1.68423269         5200.354    -0.348
   2   3p3/2  3/2  -2   3      -1.63560337         2966.125     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.273
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932162     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930926      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533432      -180154.205    -0.998
   3   2s1/2  1/2  -1   3     -42.98395758       180161.754     0.998
                                                      7.549    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925701       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889458       -10109.741    -0.331
   3   2p1/2 -1/2   1   5     -36.10882987       -52996.447     0.330
   3   2p3/2  1/2  -2   3     -35.58853264        10074.442     0.335
   3   2p1/2  1/2   1   3     -36.10918433        53030.451    -0.334
   3   2p3/2  3/2  -2   3     -35.58817119        30276.750     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343577       -25388.207    -1.000
   3   3s1/2  1/2  -1   3      -3.92985527        25385.868     1.000
                                                     -2.339     0.000

   3   3p3/2 -3/2  -2  14      -2.01586676        -3599.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465316        -1262.239    -0.281
   3   3p1/2 -1/2   1   5      -2.07499773        -6258.844     0.281
   3   3p3/2  1/2  -2   4      -2.01348664         1146.665     0.383
   3   3p1/2  1/2   1   4      -2.07616772         6374.954    -0.382
   3   3p3/2  3/2  -2   3      -2.01236210         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.380
                                      (S)             5.409
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001068

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357924     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355261      2312159.537     0.990
                                                      0.508    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050717      -209100.677    -0.998
   4   2s1/2  1/2  -1   3     -48.04752864       209117.203     0.998
                                                     16.526    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480560       -35185.086    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402459       -11765.301    -0.329
   4   2p1/2 -1/2   1   5     -40.73684942       -61847.948     0.328
   4   2p3/2  1/2  -2   3     -40.10324546        11692.747     0.336
   4   2p1/2  1/2   1   3     -40.73761142        61917.671    -0.335
   4   2p3/2  3/2  -2   3     -40.10246819        35187.876     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216500       -29942.798    -1.000
   4   3s1/2  1/2  -1   3      -4.48516022        29935.703     1.000
                                                     -7.095     0.000

   4   3p3/2 -3/2  -2  14      -2.38510174        -4285.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269217        -1549.342    -0.251
   4   3p1/2 -1/2   1   5      -2.45739804        -7439.992     0.251
   4   3p3/2  1/2  -2   4      -2.38042943         1334.531     0.409
   4   3p1/2  1/2   1   4      -2.45967100         7656.399    -0.408
   4   3p3/2  3/2  -2   3      -2.37828958         4283.448     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.894
                                      (S)             9.939
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299539      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300227       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998023       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998326        23351.217     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092598        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092685        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328313        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092771         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328225         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092857         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856534     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855232      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139006      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134952       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400688       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399439        -8615.928    -0.333
   6   2p1/2 -1/2   1   5     -31.71697065       -45066.390     0.332
   6   2p3/2  1/2  -2   3     -31.29398189         8614.646     0.333
   6   2p1/2  1/2   1   3     -31.71698302        45067.647    -0.332
   6   2p3/2  3/2  -2   2     -31.29396940        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226111       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212939        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832951         -994.090    -0.331
   6   3p1/2 -1/2   1   5      -1.70655489        -5199.412     0.331
   6   3p3/2  1/2  -2   3      -1.65828291          989.258     0.336
   6   3p1/2  1/2   1   3      -1.70660130         5204.207    -0.336
   6   3p3/2  3/2  -2   3      -1.65823640         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610147     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609325      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183175      -180159.446    -0.998
   7   2s1/2  1/2  -1   3     -43.01231942       180156.712     0.998
                                                     -2.734     0.000

   7   2p3/2 -3/2  -2   9     -35.61587092       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599739       -10085.827    -0.333
   7   2p1/2 -1/2   1   5     -36.13641195       -53019.162     0.332
   7   2p3/2  1/2  -2   3     -35.61612392        10098.165     0.332
   7   2p1/2  1/2   1   3     -36.13628816        53007.295    -0.331
   7   2p3/2  3/2  -2   3     -35.61625052        30275.735     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398467       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523576        25416.175     1.000
                                                      0.954    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509349        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549362        -1182.542    -0.351
   7   3p1/2 -1/2   1   5      -2.09747806        -6353.154     0.350
   7   3p3/2  1/2  -2   3      -2.03589900         1222.593     0.315
   7   3p1/2  1/2   1   3      -2.09707121         6312.867    -0.315
   7   3p3/2  3/2  -2   3      -2.03630984         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.796
                                      (S)            -1.806
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021111     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024744      2312161.847     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06083326      -209131.255    -0.998
   8   2s1/2  1/2  -1   3     -48.06832676       209089.535     0.998
                                                    -41.719     0.000

   8   2p3/2 -3/2  -2   9     -40.11634328       -35190.380    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828812       -11639.092    -0.341
   8   2p1/2 -1/2   1   5     -40.75384615       -61969.954     0.340
   8   2p3/2  1/2  -2   3     -40.12024465        11821.294     0.324
   8   2p1/2  1/2   1   3     -40.75193292        61794.904    -0.323
   8   2p3/2  3/2  -2   3     -40.12221308        35183.334     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49384937       -29944.212    -1.000
   8   3s1/2  1/2  -1   3      -4.51141707        29962.381     1.000
                                                     18.169    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638939        -4285.988    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129896        -1241.021    -0.508
   8   3p1/2 -1/2   1   5      -2.47535223        -7758.840     0.508
   8   3p3/2  1/2  -2   4      -2.39686704         1787.580     0.116
   8   3p1/2  1/2   1   4      -2.46975798         7208.173    -0.116
   8   3p3/2  3/2  -2   3      -2.40346085         4290.097     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.663
                                      (S)           -24.771
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001599


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330446324
                  INT       -0.0330446324     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002109634
                  INT       -0.0002109634     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057057
                  INT        0.0000057057     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191104753
                  INT       -0.0191104753     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010657212
                  INT       -0.0010657212     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001131976
                  INT       -0.0001131976     RAT   1.0000000000
 IT   3  charge   DNS        0.0056344048
                  INT        0.0056344048     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042409526
                  INT       -0.0042409526     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000760331
                  INT        0.0000760331     RAT   1.0000000000
 IT   4  charge   DNS        0.0164770357
                  INT        0.0164770357     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041360948
                  INT       -0.0041360948     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161136
                  INT       -0.0000161136     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699073
                  INT       -0.0332699073     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002818214
                  INT       -0.0002818214     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005237
                  INT        0.0000005237     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523778193
                  INT       -0.0523778193     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010879169
                  INT       -0.0010879169     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000161062
                  INT        0.0000161062     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486001504
                  INT       -0.0486001504     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001761852
                  INT       -0.0001761852     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000907064
                  INT       -0.0000907064     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344650568
                  INT       -0.0344650568     RAT   1.0000000000
 IT   8  spin     DNS        0.0062944722
                  INT        0.0062944722     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004886772
                  INT       -0.0004886772     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999999961
 <SCF>:     TOTDOSEF    28.9766581639  TOTDOSEFX   28.9766581639

 <CHRDNS>:  TOTNOS       8.9999999961  DQ          -0.0000000039
 <CHRDNS>:  TOTDOS      28.9766581639  TOTDOSX     28.9766581639


 *******************************************************************************

 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    0.69989130


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0403   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0734  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.92 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5784   2.6067   -0.8420  -0.0133   0.04163 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6331   3.8951   -0.8524  -0.0141   0.04150 -0.00043    -3.02 v+c   -1.76
 E_band         2.22561521 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.81 s      5.41
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1361   3.5932   -0.3656  -0.0556   0.01370  0.00080     0.41 cor    5.38
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9832   4.9877   -0.3636  -0.0577   0.01369  0.00077    -5.43 v+c   -0.05
 E_band         2.87468667 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.42 s      9.94
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2772  -0.0994  -0.01806  0.00086     0.74 cor    9.89
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2845  -0.1025  -0.01802  0.00084    -7.70 v+c    2.19
 E_band         3.50521361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00037  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.43
 E_band         1.26222922 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2845  -0.0028  -0.01323  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8143   3.9391    0.3022  -0.0052  -0.01364  0.00009    -0.69 v+c   -0.39
 E_band         2.15844292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0073   0.0001  -0.00000 -0.00000     0.87 s     -1.81
  p    1.8157   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3614   3.5850    0.5359   0.0188  -0.01821 -0.00058    -0.23 cor   -1.80
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7241   5.0295    0.5559   0.0173  -0.01862 -0.00058     0.66 v+c   -1.13
 E_band         2.80032837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.08 s    -24.77
  p    1.8038   0.8184    0.0110   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2902   4.6082    0.8471   0.2479   0.07713 -0.00366    -2.45 cor  -24.66
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6340   6.1095    0.8646   0.2522   0.07677 -0.00368    11.58 v+c  -13.08
 E_band         3.45139192 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9767   9.0000             0.0196           -0.00062
 E_band         4.88188662 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964324012909877     
 <SCF>:   QEL    21.895125665433405     
 <SCF>:   QEL    22.987733189089337     
 <SCF>:   QEL    24.065611348720079     
 <SCF>:   QEL    13.014625655639074     
 <SCF>:   QEL    21.939065579415782     
 <SCF>:   QEL    23.029493676158111     
 <SCF>:   QEL    24.109473585824976     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.6114D-07     B =  1.1961D-07
     rms-error for type  2:  V =  7.9535D-07     B =  3.7144D-07
     rms-error for type  3:  V =  2.9570D-07     B =  9.6994D-08
     rms-error for type  4:  V =  2.1458D-07     B =  1.1558D-06
     rms-error for type  5:  V =  1.4274D-07     B =  9.6339D-08
     rms-error for type  6:  V =  1.6247D-07     B =  1.1063D-07
     rms-error for type  7:  V =  3.1591D-08     B =  8.5558D-07
     rms-error for type  8:  V =  1.0083D-07     B =  8.5035D-08
     iter. 239     average:  V =  7.9535D-07     B =  1.1558D-06

     execution time for last iteration        13.378 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 239 ERR 0.795E-06 0.116E-05 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931646     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737229
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064580     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752878
          Cr     8  24   2  p  3/2     -40.119278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471713
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722137      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719893       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099465       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096989        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174746        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173772        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404984        -6004.219     0.332
   1   2p3/2  1/2  -2   3      -3.96172799         1180.386     0.334
   1   2p1/2  1/2   1   3      -3.99405958         6006.003    -0.334
   1   2p3/2  3/2  -2   3      -3.96171826         3543.832     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    -355.61973927     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973105      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038664      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010699       154130.657     0.999
                                                      1.489    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321820       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314355        -8619.314    -0.332
   2   2p1/2 -1/2   1   5     -31.68607062       -45064.420     0.331
   2   2p3/2  1/2  -2   3     -31.26306893         8611.675     0.333
   2   2p1/2  1/2   1   3     -31.68614384        45071.804    -0.332
   2   2p3/2  3/2  -2   3     -31.26299433        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830592       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749270        21220.300     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63640547        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613512        -1002.947    -0.318
   2   3p1/2 -1/2   1   5      -1.68396491        -5172.511     0.318
   2   3p3/2  1/2  -2   3      -1.63586779          975.166     0.348
   2   3p1/2  1/2   1   3      -1.68423268         5200.354    -0.348
   2   3p3/2  3/2  -2   3      -1.63560339         2966.126     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.273
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932160     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930924      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533431      -180154.205    -0.998
   3   2s1/2  1/2  -1   3     -42.98395759       180161.754     0.998
                                                      7.549    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925699       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889457       -10109.740    -0.331
   3   2p1/2 -1/2   1   5     -36.10882987       -52996.447     0.330
   3   2p3/2  1/2  -2   3     -35.58853263        10074.442     0.335
   3   2p1/2  1/2   1   3     -36.10918431        53030.451    -0.334
   3   2p3/2  3/2  -2   3     -35.58817119        30276.750     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343575       -25388.207    -1.000
   3   3s1/2  1/2  -1   3      -3.92985531        25385.868     1.000
                                                     -2.339     0.000

   3   3p3/2 -3/2  -2  14      -2.01586674        -3599.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465316        -1262.238    -0.281
   3   3p1/2 -1/2   1   5      -2.07499774        -6258.845     0.281
   3   3p3/2  1/2  -2   4      -2.01348665         1146.666     0.383
   3   3p1/2  1/2   1   4      -2.07616772         6374.954    -0.382
   3   3p3/2  3/2  -2   3      -2.01236213         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.379
                                      (S)             5.409
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001068

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357921     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355258      2312159.537     0.990
                                                      0.508    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050718      -209100.676    -0.998
   4   2s1/2  1/2  -1   3     -48.04752861       209117.203     0.998
                                                     16.526    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480560       -35185.086    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402458       -11765.301    -0.329
   4   2p1/2 -1/2   1   5     -40.73684940       -61847.948     0.328
   4   2p3/2  1/2  -2   3     -40.10324544        11692.746     0.336
   4   2p1/2  1/2   1   3     -40.73761141        61917.671    -0.335
   4   2p3/2  3/2  -2   3     -40.10246817        35187.876     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216505       -29942.798    -1.000
   4   3s1/2  1/2  -1   3      -4.48516018        29935.703     1.000
                                                     -7.096     0.000

   4   3p3/2 -3/2  -2  14      -2.38510178        -4285.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269218        -1549.344    -0.251
   4   3p1/2 -1/2   1   5      -2.45739803        -7439.991     0.251
   4   3p3/2  1/2  -2   4      -2.38042941         1334.530     0.409
   4   3p1/2  1/2   1   4      -2.45967102         7656.400    -0.408
   4   3p3/2  3/2  -2   3      -2.37828954         4283.448     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.894
                                      (S)             9.939
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299540      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300228       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998023       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998326        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092599        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092685        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328313        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092771         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328225         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092858         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856536     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855234      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139007      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134953       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400690       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399440        -8615.927    -0.333
   6   2p1/2 -1/2   1   5     -31.71697067       -45066.390     0.332
   6   2p3/2  1/2  -2   3     -31.29398191         8614.646     0.333
   6   2p1/2  1/2   1   3     -31.71698304        45067.646    -0.332
   6   2p3/2  3/2  -2   2     -31.29396942        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226111       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212940        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832951         -994.090    -0.331
   6   3p1/2 -1/2   1   5      -1.70655490        -5199.413     0.331
   6   3p3/2  1/2  -2   3      -1.65828292          989.258     0.336
   6   3p1/2  1/2   1   3      -1.70660131         5204.207    -0.336
   6   3p3/2  3/2  -2   3      -1.65823641         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610148     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609326      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183175      -180159.446    -0.998
   7   2s1/2  1/2  -1   3     -43.01231944       180156.712     0.998
                                                     -2.734     0.000

   7   2p3/2 -3/2  -2   9     -35.61587092       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599740       -10085.826    -0.333
   7   2p1/2 -1/2   1   5     -36.13641197       -53019.163     0.332
   7   2p3/2  1/2  -2   3     -35.61612394        10098.165     0.332
   7   2p1/2  1/2   1   3     -36.13628817        53007.295    -0.331
   7   2p3/2  3/2  -2   3     -35.61625054        30275.735     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398465       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523580        25416.175     1.000
                                                      0.954    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509346        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549361        -1182.541    -0.351
   7   3p1/2 -1/2   1   5      -2.09747808        -6353.155     0.350
   7   3p3/2  1/2  -2   3      -2.03589901         1222.594     0.315
   7   3p1/2  1/2   1   3      -2.09707121         6312.866    -0.315
   7   3p3/2  3/2  -2   3      -2.03630987         3606.091     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.796
                                      (S)            -1.806
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021114     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024748      2312161.847     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06083335      -209131.254    -0.998
   8   2s1/2  1/2  -1   3     -48.06832673       209089.536     0.998
                                                    -41.719     0.000

   8   2p3/2 -3/2  -2   9     -40.11634336       -35190.380    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828817       -11639.093    -0.341
   8   2p1/2 -1/2   1   5     -40.75384616       -61969.952     0.340
   8   2p3/2  1/2  -2   3     -40.12024466        11821.293     0.324
   8   2p1/2  1/2   1   3     -40.75193297        61794.905    -0.323
   8   2p3/2  3/2  -2   3     -40.12221306        35183.334     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49384953       -29944.212    -1.000
   8   3s1/2  1/2  -1   3      -4.51141693        29962.381     1.000
                                                     18.169    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638954        -4285.988    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129905        -1241.023    -0.508
   8   3p1/2 -1/2   1   5      -2.47535216        -7758.838     0.508
   8   3p3/2  1/2  -2   4      -2.39686703         1787.572     0.116
   8   3p1/2  1/2   1   4      -2.46975801         7208.180    -0.116
   8   3p3/2  3/2  -2   3      -2.40346072         4290.097     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.662
                                      (S)           -24.770
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001599


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330446339
                  INT       -0.0330446339     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002109589
                  INT       -0.0002109589     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057056
                  INT        0.0000057056     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191104648
                  INT       -0.0191104648     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010657021
                  INT       -0.0010657021     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001131957
                  INT       -0.0001131957     RAT   1.0000000000
 IT   3  charge   DNS        0.0056344089
                  INT        0.0056344089     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042409018
                  INT       -0.0042409018     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000760327
                  INT        0.0000760327     RAT   1.0000000000
 IT   4  charge   DNS        0.0164770328
                  INT        0.0164770328     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041360455
                  INT       -0.0041360455     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161146
                  INT       -0.0000161146     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699076
                  INT       -0.0332699076     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002818169
                  INT       -0.0002818169     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005238
                  INT        0.0000005238     RAT   1.0000000000
 IT   6  charge   DNS       -0.0523778225
                  INT       -0.0523778225     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010878940
                  INT       -0.0010878940     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000161065
                  INT        0.0000161065     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486001558
                  INT       -0.0486001558     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001761512
                  INT       -0.0001761512     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000907063
                  INT       -0.0000907063     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344650765
                  INT       -0.0344650765     RAT   1.0000000000
 IT   8  spin     DNS        0.0062944031
                  INT        0.0062944031     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004886704
                  INT       -0.0004886704     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0000000456
 <SCF>:     TOTDOSEF    28.9766568372  TOTDOSEFX   28.9766568372

 <CHRDNS>:  TOTNOS       9.0000000456  DQ           0.0000000456
 <CHRDNS>:  TOTDOS      28.9766568372  TOTDOSX     28.9766568372


 *******************************************************************************

 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    0.69989130


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4795   1.5336    0.0225  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0403   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0734  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.92 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5784   2.6067   -0.8420  -0.0133   0.04163 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6331   3.8951   -0.8524  -0.0141   0.04150 -0.00043    -3.02 v+c   -1.76
 E_band         2.22561520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.81 s      5.41
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1361   3.5932   -0.3656  -0.0556   0.01370  0.00080     0.41 cor    5.38
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9832   4.9877   -0.3636  -0.0577   0.01369  0.00077    -5.43 v+c   -0.05
 E_band         2.87468666 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.42 s      9.94
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2772  -0.0994  -0.01806  0.00086     0.74 cor    9.89
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2845  -0.1025  -0.01802  0.00084    -7.70 v+c    2.19
 E_band         3.50521360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00037  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.43
 E_band         1.26222921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2845  -0.0028  -0.01323  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8143   3.9391    0.3022  -0.0052  -0.01364  0.00009    -0.69 v+c   -0.39
 E_band         2.15844292 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0073   0.0001  -0.00000 -0.00000     0.87 s     -1.81
  p    1.8157   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3614   3.5850    0.5359   0.0188  -0.01821 -0.00058    -0.23 cor   -1.80
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7241   5.0295    0.5559   0.0173  -0.01862 -0.00058     0.66 v+c   -1.13
 E_band         2.80032836 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.08 s    -24.77
  p    1.8038   0.8184    0.0110   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2902   4.6082    0.8470   0.2479   0.07713 -0.00366    -2.45 cor  -24.66
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6340   6.1095    0.8646   0.2522   0.07677 -0.00368    11.58 v+c  -13.08
 E_band         3.45139193 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9767   9.0000             0.0196           -0.00062
 E_band         4.88188661 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964324014298208     
 <SCF>:   QEL    21.895125651003237     
 <SCF>:   QEL    22.987733186863768     
 <SCF>:   QEL    24.065611356172983     
 <SCF>:   QEL    13.014625653388988     
 <SCF>:   QEL    21.939065579489476     
 <SCF>:   QEL    23.029493676489334     
 <SCF>:   QEL    24.109473580711565     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561   0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093   0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949  -0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947  -0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  3.2250D-07     B =  9.8509D-08
     rms-error for type  2:  V =  5.5326D-07     B =  3.0506D-07
     rms-error for type  3:  V =  2.4107D-07     B =  6.1722D-08
     rms-error for type  4:  V =  1.3868D-07     B =  1.0744D-06
     rms-error for type  5:  V =  1.4956D-07     B =  8.4425D-08
     rms-error for type  6:  V =  1.8605D-07     B =  1.0887D-07
     rms-error for type  7:  V =  4.5882D-08     B =  8.0599D-07
     rms-error for type  8:  V =  2.0188D-07     B =  9.5020D-08
     iter. 240     average:  V =  5.5326D-07     B =  1.0744D-06

     execution time for last iteration        13.367 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 240 ERR 0.553E-06 0.107E-05 EF  0.69989 -0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.636

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.387210     2     2    core     -
          Al     1  13   2  s  1/2      -6.750982     2     4    core     -
          Al     1  13   2  p  1/2      -3.994055
          Al     1  13   2  p  3/2      -3.961733     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619735     2     2    core     -
          Ti     2  22   2  s  1/2     -38.130247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.686107
          Ti     2  22   2  p  3/2     -31.263106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.367899     2    12    core     -
          Ti     2  22   3  p  1/2      -1.684096
          Ti     2  22   3  p  3/2      -1.636004     6    18    core     -

          V      3  23   1  s  1/2    -392.029315     2     2    core     -
          V      3  23   2  s  1/2     -42.984646     2     4    core     -
          V      3  23   2  p  1/2     -36.109007
          V      3  23   2  p  3/2     -35.588714     6    10    core     -
          V      3  23   3  s  1/2      -3.931645     2    12    core     -
          V      3  23   3  p  1/2      -2.075538
          V      3  23   3  p  3/2      -2.014114     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203566     2     2    core     -
          Cr     4  24   2  s  1/2     -48.049018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737228
          Cr     4  24   2  p  3/2     -40.103637     6    10    core     -
          Cr     4  24   3  s  1/2      -4.488663     2    12    core     -
          Cr     4  24   3  p  1/2      -2.458400
          Cr     4  24   3  p  3/2      -2.381696     6    18    core     -

          Al     5  13   1  s  1/2    -109.412999     2     2    core     -
          Al     5  13   2  s  1/2      -6.769982     2     4    core     -
          Al     5  13   2  p  1/2      -4.013283
          Al     5  13   2  p  3/2      -3.980927     6    10    core     -

          Ti     6  22   1  s  1/2    -355.648559     2     2    core     -
          Ti     6  22   2  s  1/2     -38.161370     2     4    core     -
          Ti     6  22   2  p  1/2     -31.716977
          Ti     6  22   2  p  3/2     -31.293988     6    10    core     -
          Ti     6  22   3  s  1/2      -3.392195     2    12    core     -
          Ti     6  22   3  p  1/2      -1.706578
          Ti     6  22   3  p  3/2      -1.658306     6    18    core     -

          V      7  23   1  s  1/2    -392.056097     2     2    core     -
          V      7  23   2  s  1/2     -43.012076     2     4    core     -
          V      7  23   2  p  1/2     -36.136350
          V      7  23   2  p  3/2     -35.616061     6    10    core     -
          V      7  23   3  s  1/2      -3.954610     2    12    core     -
          V      7  23   3  p  1/2      -2.097269
          V      7  23   3  p  3/2      -2.035702     6    18    core     -

          Cr     8  24   1  s  1/2    -430.220229     2     2    core     -
          Cr     8  24   2  s  1/2     -48.064580     2     4    core     -
          Cr     8  24   2  p  1/2     -40.752877
          Cr     8  24   2  p  3/2     -40.119278     6    10    core     -
          Cr     8  24   3  s  1/2      -4.502633     2    12    core     -
          Cr     8  24   3  p  1/2      -2.471712
          Cr     8  24   3  p  3/2      -2.394925     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38722136      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719890       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099463       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096987        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174745        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173771        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404982        -6004.219     0.332
   1   2p3/2  1/2  -2   3      -3.96172797         1180.385     0.334
   1   2p1/2  1/2   1   3      -3.99405956         6006.003    -0.334
   1   2p3/2  3/2  -2   3      -3.96171824         3543.832     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    -355.61973931     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973109      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038674      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010699       154130.658     0.999
                                                      1.490    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321829       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314361        -8619.316    -0.332
   2   2p1/2 -1/2   1   5     -31.68607066       -45064.419     0.331
   2   2p3/2  1/2  -2   3     -31.26306896         8611.673     0.333
   2   2p1/2  1/2   1   3     -31.68614390        45071.806    -0.332
   2   2p3/2  3/2  -2   3     -31.26299434        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830611       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749260        21220.299     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63640566        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613521        -1002.953    -0.318
   2   3p1/2 -1/2   1   5      -1.68396491        -5172.506     0.318
   2   3p3/2  1/2  -2   3      -1.63586779          975.161     0.348
   2   3p1/2  1/2   1   3      -1.68423278         5200.359    -0.348
   2   3p3/2  3/2  -2   3      -1.63560329         2966.125     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.274
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   6    -392.02932152     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930915      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533455      -180154.203    -0.998
   3   2s1/2  1/2  -1   3     -42.98395722       180161.756     0.998
                                                      7.552    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925717       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889458       -10109.748    -0.331
   3   2p1/2 -1/2   1   5     -36.10882972       -52996.439     0.330
   3   2p3/2  1/2  -2   3     -35.58853249        10074.434     0.335
   3   2p1/2  1/2   1   3     -36.10918433        53030.459    -0.334
   3   2p3/2  3/2  -2   3     -35.58817088        30276.751     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343653       -25388.207    -1.000
   3   3s1/2  1/2  -1   3      -3.92985447        25385.867     1.000
                                                     -2.340     0.000

   3   3p3/2 -3/2  -2  14      -2.01586750        -3599.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465335        -1262.269    -0.281
   3   3p1/2 -1/2   1   5      -2.07499749        -6258.814     0.281
   3   3p3/2  1/2  -2   4      -2.01348632         1146.644     0.383
   3   3p1/2  1/2   1   4      -2.07616799         6374.976    -0.382
   3   3p3/2  3/2  -2   3      -2.01236131         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.382
                                      (S)             5.412
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001068

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20357911     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355246      2312159.537     0.990
                                                      0.508    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050792      -209100.672    -0.998
   4   2s1/2  1/2  -1   3     -48.04752768       209117.207     0.998
                                                     16.536    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480616       -35185.085    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402470       -11765.322    -0.329
   4   2p1/2 -1/2   1   5     -40.73684909       -61847.928     0.328
   4   2p3/2  1/2  -2   3     -40.10324512        11692.726     0.336
   4   2p1/2  1/2   1   3     -40.73761153        61917.690    -0.335
   4   2p3/2  3/2  -2   3     -40.10246741        35187.877     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216697       -29942.800    -1.000
   4   3s1/2  1/2  -1   3      -4.48515817        29935.701     1.000
                                                     -7.100     0.000

   4   3p3/2 -3/2  -2  14      -2.38510365        -4285.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269262        -1549.420    -0.251
   4   3p1/2 -1/2   1   5      -2.45739751        -7439.914     0.251
   4   3p3/2  1/2  -2   4      -2.38042859         1334.485     0.409
   4   3p1/2  1/2   1   4      -2.45967177         7656.446    -0.408
   4   3p3/2  3/2  -2   3      -2.37828760         4283.448     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.899
                                      (S)             9.944
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.41299540      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300228       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998021       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998324        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092597        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092683        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328312        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092770         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328223         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092856         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.64856541     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855239      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139009      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134954       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400692       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399442        -8615.928    -0.333
   6   2p1/2 -1/2   1   5     -31.71697068       -45066.390     0.332
   6   2p3/2  1/2  -2   3     -31.29398192         8614.646     0.333
   6   2p1/2  1/2   1   3     -31.71698306        45067.647    -0.332
   6   2p3/2  3/2  -2   2     -31.29396943        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226111       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212937        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837620        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832950         -994.090    -0.331
   6   3p1/2 -1/2   1   5      -1.70655487        -5199.412     0.331
   6   3p3/2  1/2  -2   3      -1.65828289          989.257     0.336
   6   3p1/2  1/2   1   3      -1.70660129         5204.208    -0.336
   6   3p3/2  3/2  -2   3      -1.65823637         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610150     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609327      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183156      -180159.447    -0.998
   7   2s1/2  1/2  -1   3     -43.01231960       180156.711     0.998
                                                     -2.736     0.000

   7   2p3/2 -3/2  -2   9     -35.61587077       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599734       -10085.822    -0.333
   7   2p1/2 -1/2   1   5     -36.13641200       -53019.167     0.332
   7   2p3/2  1/2  -2   3     -35.61612397        10098.170     0.332
   7   2p1/2  1/2   1   3     -36.13628811        53007.291    -0.331
   7   2p3/2  3/2  -2   3     -35.61625066        30275.735     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398417       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523619        25416.176     1.000
                                                      0.954    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509299        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549342        -1182.527    -0.351
   7   3p1/2 -1/2   1   5      -2.09747819        -6353.168     0.350
   7   3p3/2  1/2  -2   3      -2.03589910         1222.609     0.315
   7   3p1/2  1/2   1   3      -2.09707103         6312.851    -0.315
   7   3p3/2  3/2  -2   3      -2.03631026         3606.092     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.798
                                      (S)            -1.807
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.22021085     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024720      2312161.847     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06083134      -209131.264    -0.998
   8   2s1/2  1/2  -1   3     -48.06832806       209089.526     0.998
                                                    -41.737     0.000

   8   2p3/2 -3/2  -2   9     -40.11634172       -35190.381    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828739       -11639.054    -0.341
   8   2p1/2 -1/2   1   5     -40.75384627       -61969.990     0.340
   8   2p3/2  1/2  -2   3     -40.12024476        11821.334     0.324
   8   2p1/2  1/2   1   3     -40.75193222        61794.865    -0.323
   8   2p3/2  3/2  -2   3     -40.12221404        35183.332     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49384538       -29944.207    -1.000
   8   3s1/2  1/2  -1   3      -4.51142061        29962.385     1.000
                                                     18.177    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638551        -4285.987    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129689        -1240.971    -0.508
   8   3p1/2 -1/2   1   5      -2.47535388        -7758.891     0.508
   8   3p3/2  1/2  -2   4      -2.39686725         1787.772     0.116
   8   3p1/2  1/2   1   4      -2.46975734         7207.980    -0.116
   8   3p3/2  3/2  -2   3      -2.40346431         4290.098     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.673
                                      (S)           -24.781
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001600


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0330445983
                  INT       -0.0330445983     RAT   1.0000000000
 IT   1  spin     DNS       -0.0002110467
                  INT       -0.0002110467     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000057080
                  INT        0.0000057080     RAT   1.0000000000
 IT   2  charge   DNS       -0.0191107292
                  INT       -0.0191107292     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010661506
                  INT       -0.0010661506     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001132446
                  INT       -0.0001132446     RAT   1.0000000000
 IT   3  charge   DNS        0.0056343613
                  INT        0.0056343613     RAT   1.0000000000
 IT   3  spin     DNS       -0.0042428585
                  INT       -0.0042428585     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000760710
                  INT        0.0000760710     RAT   1.0000000000
 IT   4  charge   DNS        0.0164769648
                  INT        0.0164769648     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041379563
                  INT       -0.0041379563     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000161258
                  INT       -0.0000161258     RAT   1.0000000000
 IT   5  charge   DNS       -0.0332699026
                  INT       -0.0332699026     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002819402
                  INT       -0.0002819402     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000005245
                  INT        0.0000005245     RAT   0.9999999999
 IT   6  charge   DNS       -0.0523777911
                  INT       -0.0523777911     RAT   1.0000000000
 IT   6  spin     DNS       -0.0010883508
                  INT       -0.0010883508     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000161161
                  INT        0.0000161161     RAT   1.0000000000
 IT   7  charge   DNS       -0.0486000219
                  INT       -0.0486000219     RAT   1.0000000000
 IT   7  spin     DNS       -0.0001760939
                  INT       -0.0001760939     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000907512
                  INT       -0.0000907512     RAT   1.0000000000
 IT   8  charge   DNS       -0.0344645082
                  INT       -0.0344645082     RAT   1.0000000000
 IT   8  spin     DNS        0.0062973507
                  INT        0.0062973507     RAT   1.0000000000
 IT   8  orbital  DNS       -0.0004888809
                  INT       -0.0004888809     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9999995800
 <SCF>:     TOTDOSEF    28.9766815737  TOTDOSEFX   28.9766815737

 <CHRDNS>:  TOTNOS       8.9999995800  DQ          -0.0000004200
 <CHRDNS>:  TOTDOS      28.9766815737  TOTDOSX     28.9766815737


 *******************************************************************************

 SPRKKR-run for: AlTiCrV_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000042 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.69989132


  33 E= 0.6999 0.0000          IT=   1  Al_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1144   1.0523    0.0019  -0.0006  -0.00000  0.00000    -1.87 s      0.01
  p    1.4796   1.5336    0.0226  -0.0011   0.00056 -0.00002    -0.00 ns     0.00
  d    1.4094   0.3189    0.0403   0.0010  -0.00143 -0.00001    -0.01 cor    0.01
  f    0.3645   0.0596    0.0087   0.0007  -0.00030  0.00001   -0.01
 sum   3.3678   2.9643    0.0734  -0.0000  -0.00117 -0.00002    -1.89 v+c   -1.88
 E_band         1.28639302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1489   0.5636    0.0012  -0.0005  -0.00000  0.00000    -2.92 s      1.27
  p    2.5370   0.6582   -0.0198  -0.0008   0.00006 -0.00005    -0.05 ns    -0.01
  d   17.5785   2.6067   -0.8424  -0.0134   0.04165 -0.00040    -0.04 cor    1.26
  f    0.3688   0.0666    0.0083   0.0007  -0.00019  0.00002   -0.01
 sum  20.6332   3.8951   -0.8528  -0.0141   0.04152 -0.00043    -3.03 v+c   -1.76
 E_band         2.22561513 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1440   0.6068    0.0015  -0.0010  -0.00000  0.00000    -5.81 s      5.41
  p    2.3469   0.7245   -0.0075  -0.0017   0.00019 -0.00004    -0.02 ns    -0.03
  d   17.1361   3.5932   -0.3658  -0.0556   0.01370  0.00080     0.41 cor    5.38
  f    0.3562   0.0633    0.0081   0.0006  -0.00020  0.00002   -0.01
 sum  19.9833   4.9877   -0.3638  -0.0578   0.01369  0.00078    -5.44 v+c   -0.05
 E_band         2.87468675 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1433   0.6406    0.0016  -0.0015  -0.00000  0.00000    -8.43 s      9.94
  p    2.2764   0.7668   -0.0022  -0.0023   0.00023 -0.00003    -0.01 ns    -0.04
  d   15.0998   4.5978    0.2774  -0.0994  -0.01807  0.00086     0.74 cor    9.90
  f    0.3438   0.0604    0.0079   0.0006  -0.00020  0.00002   -0.01
 sum  17.8633   6.0656    0.2847  -0.1026  -0.01804  0.00084    -7.70 v+c    2.20
 E_band         3.50521353 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   5  Al_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2409   1.0390    0.0087   0.0004  -0.00000 -0.00000     1.35 s      0.05
  p    1.4094   1.5386    0.0227  -0.0004  -0.00037  0.00001     0.01 ns     0.00
  d    1.8666   0.3740   -0.0141  -0.0019   0.00124 -0.00001     0.02 cor    0.05
  f    0.3208   0.0630   -0.0014  -0.0005   0.00008 -0.00000    0.01
 sum   3.8377   3.0146    0.0159  -0.0024   0.00095  0.00000     1.38 v+c    1.43
 E_band         1.26222927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   6  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2075   0.5509    0.0071  -0.0002  -0.00000  0.00000    -0.75 s      0.30
  p    1.9024   0.7294    0.0115  -0.0016  -0.00048  0.00001     0.03 ns    -0.00
  d   11.3539   2.5898    0.2846  -0.0028  -0.01324  0.00008     0.03 cor    0.30
  f    0.3505   0.0690   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  13.8143   3.9391    0.3024  -0.0052  -0.01365  0.00009    -0.69 v+c   -0.39
 E_band         2.15844301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   7  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2107   0.5914    0.0073   0.0001  -0.00000 -0.00000     0.87 s     -1.81
  p    1.8157   0.7871    0.0137  -0.0011  -0.00049  0.00001     0.02 ns     0.01
  d   16.3614   3.5850    0.5361   0.0188  -0.01822 -0.00058    -0.23 cor   -1.80
  f    0.3364   0.0659   -0.0009  -0.0005   0.00007 -0.00001    0.01
 sum  18.7242   5.0295    0.5562   0.0173  -0.01863 -0.00058     0.67 v+c   -1.13
 E_band         2.80032854 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.6999 0.0000          IT=   8  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2169   0.6199    0.0073   0.0024  -0.00000 -0.00000    14.08 s    -24.78
  p    1.8038   0.8184    0.0110   0.0023  -0.00043 -0.00002    -0.05 ns     0.11
  d   21.2901   4.6082    0.8474   0.2480   0.07716 -0.00366    -2.45 cor  -24.67
  f    0.3231   0.0630   -0.0007  -0.0004   0.00007 -0.00000    0.00
 sum  23.6339   6.1095    0.8650   0.2523   0.07681 -0.00368    11.58 v+c  -13.09
 E_band         3.45139138 [Ry]
 -------------------------------------------------------------------------------
 TOT  28.9767   9.0000             0.0196           -0.00062
 E_band         4.88188662 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.964324084839296     
 <SCF>:   QEL    21.895125575989073     
 <SCF>:   QEL    22.987733184299749     
 <SCF>:   QEL    24.065611344075677     
 <SCF>:   QEL    13.014625669450117     
 <SCF>:   QEL    21.939065603398852     
 <SCF>:   QEL    23.029493714515233     
 <SCF>:   QEL    24.109473385172933     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96432  -0.03568   0.00000    1  -0.00829   0.00581
       2   721  22  21.89513  -0.10487   0.00000    1  -0.00829   0.00581
       3   721  23  22.98773  -0.01227   0.00000    1  -0.00829   0.00581
       4   721  24  24.06561   0.06561  -0.00000    1  -0.00829   0.00581
       5   721  13  13.01463   0.01463  -0.00000    2   0.00829  -0.00581
       6   721  22  21.93907  -0.06093  -0.00000    2   0.00829  -0.00581
       7   721  23  23.02949   0.02949   0.00000    2   0.00829  -0.00581
       8   721  24  24.10947   0.10947   0.00000    2   0.00829  -0.00581

     total energy       -3090.30328604

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.750957
 *******************************************************************************

     rms-error for type  1:  V =  1.9521D-07     B =  3.9531D-08
     rms-error for type  2:  V =  6.0003D-08     B =  7.6084D-08
     rms-error for type  3:  V =  9.7056D-08     B =  3.4734D-08
     rms-error for type  4:  V =  1.4641D-07     B =  7.7525D-07
     rms-error for type  5:  V =  1.5422D-07     B =  3.1272D-08
     rms-error for type  6:  V =  2.0391D-07     B =  1.2078D-07
     rms-error for type  7:  V =  9.6752D-08     B =  6.2144D-07
     rms-error for type  8:  V =  4.5307D-07     B =  9.0953D-08
     iter. 241     average:  V =  4.5307D-07     B =  7.7525D-07

     execution time for last iteration        13.359 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 241 ERR 0.453E-06 0.775E-06 EF  0.69989  0.00000 D  28.977 M   0.0196  -0.0006
     ETOT      -3090.30328604    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       3286.969 sec
                         WALL      3306.526 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

