 

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


          programm execution  on    15/12/2025    at   12:04:35

          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       : DOS.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:       CONVERGED 



 *******************************************************************************
                               <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>
 *******************************************************************************


                   muffin tin and Wigner-Seitz radii

                   IM    RMT               RWS     final setting in  <INIT_RADII>
                    1  2.51334442085824  2.85788409375187
                    2  2.51904901946736  2.86437070238813


 *******************************************************************************
                                 <POTRDSPR>
 *******************************************************************************

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.47330   2.51334    721   2.85788   0.020646656
           2    714   2.47886   2.51905    721   2.86437   0.020649804

          Bravais lattice:                cubic       primitive    
          lattice constant  ALAT               5.81091
          number of sites   NQ                       2
          average Wigner-Seitz radius          2.86113



          potential data for IT =  1 ..   3
          =================================

    1    0.000001  -25.999933    0.000000    -43.999856    0.000000    -45.999847    0.000000
   31    0.000002  -25.999875    0.000000    -43.999733    0.000000    -45.999715    0.000000
   61    0.000003  -25.999768    0.000000    -43.999503    0.000000    -45.999469   -0.000000
   91    0.000006  -25.999568    0.000000    -43.999075    0.000000    -45.999013   -0.000000
  121    0.000012  -25.999198    0.000000    -43.998279    0.000000    -45.998163   -0.000000
  151    0.000022  -25.998508    0.000000    -43.996797    0.000000    -45.996581   -0.000000
  181    0.000041  -25.997227    0.000000    -43.994040    0.000000    -45.993637   -0.000000
  211    0.000076  -25.994844    0.000000    -43.988910    0.000000    -45.988158   -0.000000
  241    0.000142  -25.990414    0.000000    -43.979360    0.000000    -45.977958   -0.000000
  271    0.000264  -25.982174    0.000000    -43.961581    0.000000    -45.958966   -0.000000
  301    0.000490  -25.966841    0.000000    -43.928460    0.000000    -45.923582   -0.000000
  331    0.000910  -25.938289    0.000000    -43.866700    0.000000    -45.857591   -0.000000
  361    0.001691  -25.885050    0.000000    -43.751370    0.000000    -45.734341   -0.000000
  391    0.003141  -25.785582    0.000000    -43.535606    0.000000    -45.503739   -0.000000
  421    0.005835  -25.599280    0.000000    -43.131632    0.000000    -45.072058   -0.000000
  451    0.010840  -25.249997    0.000000    -42.379255    0.000000    -44.268849   -0.000000
  481    0.020139  -24.599926    0.000000    -41.010249    0.000000    -42.811187   -0.000000
  511    0.037414  -23.427321    0.000000    -38.658164    0.000000    -40.317892   -0.000000
  541    0.069508  -21.464317    0.000000    -34.948773   -0.000000    -36.399573   -0.000000
  571    0.129132  -18.501911    0.000000    -29.610469   -0.000000    -30.781694    0.000000
  601    0.239904  -14.445167    0.000000    -22.830578    0.000000    -23.670341    0.000000
  631    0.445696   -9.604699    0.000000    -15.565127    0.000000    -16.013404    0.000000
  661    0.828020   -5.169504   -0.000000     -8.561844    0.000000     -8.571828    0.000001
  691    1.538306   -1.801834    0.000000     -2.794664    0.000000     -2.646491    0.000001
  721    2.857884    0.080127   -0.000000     -0.127262   -0.000000      0.045519    0.000000
  721    2.857884    0.080127   -0.000000     -0.127262   -0.000000      0.045519    0.000000

          potential data for IT =  4 ..   6
          =================================

    1    0.000001  -47.999837    0.000000    -25.999933   -0.000000    -43.999856    0.000000
   31    0.000002  -47.999696   -0.000000    -25.999875   -0.000000    -43.999733   -0.000000
   61    0.000003  -47.999435   -0.000000    -25.999768   -0.000000    -43.999503   -0.000000
   91    0.000006  -47.998948   -0.000000    -25.999568   -0.000000    -43.999075   -0.000000
  121    0.000012  -47.998043   -0.000000    -25.999197   -0.000000    -43.998278   -0.000000
  151    0.000022  -47.996358   -0.000000    -25.998508   -0.000000    -43.996796   -0.000000
  181    0.000041  -47.993221   -0.000000    -25.997225   -0.000000    -43.994037   -0.000000
  211    0.000076  -47.987382   -0.000000    -25.994841   -0.000000    -43.988902   -0.000000
  241    0.000142  -47.976512   -0.000000    -25.990407   -0.000000    -43.979345   -0.000000
  271    0.000264  -47.956269   -0.000000    -25.982160   -0.000000    -43.961549   -0.000000
  301    0.000490  -47.918547   -0.000000    -25.966811   -0.000000    -43.928393   -0.000000
  331    0.000910  -47.848187   -0.000000    -25.938227   -0.000000    -43.866564   -0.000000
  361    0.001691  -47.716757   -0.000000    -25.884925   -0.000000    -43.751091   -0.000000
  391    0.003141  -47.470831   -0.000000    -25.785327   -0.000000    -43.535040   -0.000000
  421    0.005835  -47.010552   -0.000000    -25.598764   -0.000000    -43.130490   -0.000000
  451    0.010840  -46.154982   -0.000000    -25.248958   -0.000000    -42.376988   -0.000000
  481    0.020139  -44.606338   -0.000000    -24.597877   -0.000000    -41.005931   -0.000000
  511    0.037414  -41.968450   -0.000000    -23.423492   -0.000000    -38.650577    0.000000
  541    0.069508  -37.835277   -0.000000    -21.457862   -0.000000    -34.936627    0.000000
  571    0.129132  -31.927910    0.000000    -18.492129   -0.000000    -29.593128    0.000000
  601    0.239904  -24.466718    0.000000    -14.432105   -0.000000    -22.809414    0.000000
  631    0.445696  -16.385211    0.000003     -9.590059   -0.000000    -15.543360   -0.000000
  661    0.828020   -8.496215    0.000005     -5.158472    0.000000     -8.541934   -0.000000
  691    1.538306   -2.476083    0.000006     -1.792427   -0.000000     -2.780855   -0.000000
  721    2.857884    0.213136    0.000001      0.089508    0.000000     -0.117973    0.000000
  721    2.857884    0.213136    0.000001      0.089508    0.000000     -0.117973    0.000000

          potential data for IT =  7 ..   8
          =================================

    1    0.000001  -45.999847   -0.000000    -47.999837   -0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998162    0.000000    -47.998042    0.000000
  151    0.000022  -45.996579    0.000000    -47.996356    0.000000
  181    0.000041  -45.993633    0.000000    -47.993217    0.000000
  211    0.000076  -45.988150    0.000000    -47.987374    0.000000
  241    0.000142  -45.977942    0.000000    -47.976495    0.000000
  271    0.000264  -45.958932    0.000000    -47.956232    0.000000
  301    0.000490  -45.923511    0.000000    -47.918470    0.000000
  331    0.000910  -45.857445    0.000000    -47.848030    0.000000
  361    0.001691  -45.734043    0.000000    -47.716437    0.000000
  391    0.003141  -45.503134    0.000000    -47.470181    0.000000
  421    0.005835  -45.070837    0.000000    -47.009243    0.000000
  451    0.010840  -44.266427    0.000000    -46.152392    0.000000
  481    0.020139  -42.806593    0.000000    -44.601442    0.000000
  511    0.037414  -40.309856    0.000000    -41.959918    0.000000
  541    0.069508  -36.386739    0.000000    -37.821668    0.000000
  571    0.129132  -30.763426   -0.000000    -31.908540   -0.000000
  601    0.239904  -23.648102   -0.000000    -24.443067   -0.000000
  631    0.445696  -15.990147   -0.000000    -16.359995   -0.000003
  661    0.828020   -8.550478   -0.000001     -8.472910   -0.000005
  691    1.538306   -2.632771   -0.000001     -2.461595   -0.000007
  721    2.857884    0.054616   -0.000000      0.222792   -0.000001
  721    2.857884    0.054616   -0.000000      0.222792   -0.000001
  

                   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 2.8579  1   4                     1    1   1
                                               1 Al     3 0.28
                                               2 Ti     4 0.23
                                               3 V      5 0.24
                                               4 Cr     6 0.25
     2   4   2     0    0    0 2.8644  1   4                     2    1   2
                                               5 Al     3 0.23
                                               6 Ti     4 0.27
                                               7 V      5 0.26
                                               8 Cr     6 0.25
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.5133  2.8579   1  0.275   1
     2  Ti_1    4   4  18   1   2.5133  2.8579   1  0.228   1
     3  V_1     4   5  18   1   2.5133  2.8579   1  0.245   1
     4  Cr_1    4   6  18   1   2.5133  2.8579   1  0.253   1
     5  Al_2    4   3  10   2   2.5190  2.8644   1  0.225   2
     6  Ti_2    4   4  18   2   2.5190  2.8644   1  0.272   2
     7  V_2     4   5  18   2   2.5190  2.8644   1  0.255   2
     8  Cr_2    4   6  18   2   2.5190  2.8644   1  0.247   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 = 9     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     = F
          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       = NONE      

          CALC    FMAG:    F    JXC:     F    DMI:     F    JALF:    F    ORB:    F
                  TORQUE: F    BSDOSIJ:  F

          SYSDIM     = 3D        
          SYSTYPE    = BULK                          
          SUBSYSTEM  = BULK                          
          KKRMODE    = STANDARD-KKR                  

 eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee

          energy path:  STRAIGHT CPLX. PATH PARA. TO REAL AXIS  
          energies  :         500
          E_min     :   -0.037142
          E_max     :    1.065337
          Im(E)     :    0.010000
          E_Fermi   :    0.697844
  

 *******************************************************************************
                                   <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         1000
          CPA - tolerance             0.000000100000
  

 fffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffffff

          FILES:

          potential :  ( 4) AlTiVCr_eta0.1.pot_new
          DOS       :  (10) AlTiVCr_eta0.1_DOS.dos
  


 *******************************************************************************
                                 <OCC_WGT_INIT>
 *******************************************************************************



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   1   1s1/2 -1/2  -1   1    -109.39593520    -0.99720449    -0.00000001
                -0.00000001  -109.39593521
   1   1s1/2  1/2  -1   1    -109.39593520     0.99720449     0.00000001
                 0.00000001  -109.39593520     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75692399    -0.99962117    -0.00000001
                -0.00000001    -6.75692400
   1   2s1/2  1/2  -1   1      -6.75692399     0.99962117     0.00000001
                 0.00000001    -6.75692398     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96775376    -0.99958032    -0.00000001
                -0.00000001    -3.96775377
   1   2p3/2 -1/2  -2   1      -3.96775376    -0.33319344    -0.00000000    -0.00000001
                -0.00000000    -3.96775376
                 0.00000000    -3.96775376
                 0.00000000    -3.96775376
   1   2p1/2 -1/2   1   1      -4.00008942     0.33298180     0.00000000    -0.00000001
                 0.00000000    -4.00008941
                -0.00000000    -4.00008941
                -0.00000000    -4.00008941
   1   2p3/2  1/2  -2   1      -3.96775376     0.33319344     0.00000000    -0.00000001
                 0.00000000    -3.96775376
                 0.00000000    -3.96775376
            ******************************
   1   2p1/2  1/2   1   1      -4.00008942    -0.33298180    -0.00000000    -0.00000001
                -0.00000000    -4.00008942
                -0.00000000    -4.00008942
                 0.00000000    -4.00008942
   1   2p3/2  3/2  -2   1      -3.96775376     0.99958032     0.00000001
                 0.00000001    -3.96775375     0.00000000

  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.39593521      -345273.056    -0.997
   1   1s1/2  1/2  -1   1    -109.39593520       345273.056     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75692400       -23342.782    -1.000
   1   2s1/2  1/2  -1   1      -6.75692398        23342.782     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96775377        -3545.237    -1.000
   1   2p3/2 -1/2  -2   3      -3.96775376        -1181.746    -0.333
   1   2p1/2 -1/2   1   6      -4.00008941        -6007.469     0.333
   1   2p3/2  1/2  -2   2      -3.96775376         1181.745     0.333
   1   2p1/2  1/2   1   2      -4.00008942         6007.470    -0.333
   1   2p3/2  3/2  -2   1      -3.96775375         3545.237     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         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.63481626    -0.99175392     0.00000000
                 0.00000000  -355.63481626
   2   1s1/2  1/2  -1   1    -355.63481626     0.99175392    -0.00000000
                -0.00000000  -355.63481626     0.00000000
   2   2s1/2 -1/2  -1   1     -38.14625532    -0.99856831    -0.00000003
                -0.00000003   -38.14625535
   2   2s1/2  1/2  -1   1     -38.14625532     0.99856831     0.00000003
                 0.00000003   -38.14625528     0.00000000
   2   2p3/2 -3/2  -2   1     -31.27901722    -0.99832686    -0.00000003
                -0.00000003   -31.27901725
   2   2p3/2 -1/2  -2   1     -31.27901722    -0.33277562    -0.00000001    -0.00000002
                -0.00000001   -31.27901723
                 0.00000000   -31.27901723
                 0.00000000   -31.27901723
   2   2p1/2 -1/2   1   1     -31.70201316     0.33192416     0.00000001    -0.00000002
                 0.00000001   -31.70201316
                -0.00000000   -31.70201316
                -0.00000000   -31.70201316
   2   2p3/2  1/2  -2   1     -31.27901722     0.33277562     0.00000001    -0.00000002
                 0.00000001   -31.27901721
                 0.00000000   -31.27901721
            ******************************
   2   2p1/2  1/2   1   1     -31.70201316    -0.33192416    -0.00000001    -0.00000002
                -0.00000001   -31.70201317
                -0.00000000   -31.70201317
                 0.00000000   -31.70201317
   2   2p3/2  3/2  -2   1     -31.27901722     0.99832686     0.00000003
                 0.00000003   -31.27901720     0.00000000
   2   3s1/2 -1/2  -1   1      -3.38107287    -0.99970412    -0.00000009
                -0.00000009    -3.38107296
   2   3s1/2  1/2  -1   1      -3.38107287     0.99970412     0.00000009
                 0.00000009    -3.38107278     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64830667    -0.99970081    -0.00000009
                -0.00000009    -1.64830676
   2   3p3/2 -1/2  -2   1      -1.64830667    -0.33323360    -0.00000003    -0.00000008
                -0.00000003    -1.64830670
                 0.00000000    -1.64830670
                 0.00000000    -1.64830670
   2   3p1/2 -1/2   1   1      -1.69647653     0.33308051     0.00000003    -0.00000008
                 0.00000003    -1.69647650
                -0.00000000    -1.69647650
                -0.00000000    -1.69647650
   2   3p3/2  1/2  -2   1      -1.64830667     0.33323360     0.00000003    -0.00000008
                 0.00000003    -1.64830664
                 0.00000000    -1.64830664
            ******************************
   2   3p1/2  1/2   1   1      -1.69647653    -0.33308051    -0.00000003    -0.00000008
                -0.00000003    -1.69647655
                -0.00000000    -1.69647655
                 0.00000000    -1.69647655
   2   3p3/2  3/2  -2   1      -1.64830667     0.99970081     0.00000009
                 0.00000009    -1.64830658     0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63481626     -1761354.782    -0.992
   2   1s1/2  1/2  -1   1    -355.63481626      1761354.782     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14625535      -154129.380    -0.999
   2   2s1/2  1/2  -1   1     -38.14625528       154129.380     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.27901725       -25846.223    -0.998
   2   2p3/2 -1/2  -2   1     -31.27901723        -8615.408    -0.333
   2   2p1/2 -1/2   1   4     -31.70201316       -45067.667     0.332
   2   2p3/2  1/2  -2   1     -31.27901721         8615.408     0.333
   2   2p1/2  1/2   1   1     -31.70201317        45067.667    -0.332
   2   2p3/2  3/2  -2   1     -31.27901720        25846.223     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.38107296       -21236.605    -1.000
   2   3s1/2  1/2  -1   2      -3.38107278        21236.605     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64830676        -2969.931    -1.000
   2   3p3/2 -1/2  -2   2      -1.64830670         -989.977    -0.333
   2   3p1/2 -1/2   1   4      -1.69647650        -5193.191     0.333
   2   3p3/2  1/2  -2   2      -1.64830664          989.977     0.333
   2   3p1/2  1/2   1   2      -1.69647655         5193.191    -0.333
   2   3p3/2  3/2  -2   2      -1.64830658         2969.931     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:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.04224686    -0.99096564    -0.00000000
                -0.00000000  -392.04224686
   3   1s1/2  1/2  -1   1    -392.04224686     0.99096564     0.00000000
                 0.00000000  -392.04224686     0.00000000
   3   2s1/2 -1/2  -1   1     -42.99782747    -0.99840671    -0.00000041
                -0.00000041   -42.99782788
   3   2s1/2  1/2  -1   1     -42.99782747     0.99840671     0.00000041
                 0.00000041   -42.99782706     0.00000000
   3   2p3/2 -3/2  -2   1     -35.60186218    -0.99813538    -0.00000032
                -0.00000032   -35.60186251
   3   2p3/2 -1/2  -2   1     -35.60186218    -0.33271179    -0.00000011    -0.00000030
                -0.00000011   -35.60186229
                 0.00000000   -35.60186229
                 0.00000000   -35.60186229
   3   2p1/2 -1/2   1   1     -36.12215335     0.33176164     0.00000011    -0.00000030
                 0.00000011   -36.12215324
                -0.00000000   -36.12215324
                -0.00000000   -36.12215324
   3   2p3/2  1/2  -2   1     -35.60186218     0.33271179     0.00000011    -0.00000030
                 0.00000011   -35.60186207
                 0.00000000   -35.60186207
            ******************************
   3   2p1/2  1/2   1   1     -36.12215335    -0.33176164    -0.00000011    -0.00000030
                -0.00000011   -36.12215345
                -0.00000000   -36.12215345
                 0.00000000   -36.12215345
   3   2p3/2  3/2  -2   1     -35.60186218     0.99813538     0.00000032
                 0.00000032   -35.60186186    -0.00000000
   3   3s1/2 -1/2  -1   1      -3.94301779    -0.99966311    -0.00000107
                -0.00000107    -3.94301886
   3   3s1/2  1/2  -1   1      -3.94301779     0.99966311     0.00000107
                 0.00000107    -3.94301671     0.00000000
   3   3p3/2 -3/2  -2   1      -2.02489377    -0.99965508    -0.00000105
                -0.00000105    -2.02489482
   3   3p3/2 -1/2  -2   1      -2.02489377    -0.33321836    -0.00000035    -0.00000099
                -0.00000035    -2.02489412
                 0.00000000    -2.02489412
                 0.00000000    -2.02489412
   3   3p1/2 -1/2   1   1      -2.08637909     0.33304171     0.00000035    -0.00000099
                 0.00000035    -2.08637874
                -0.00000000    -2.08637874
                -0.00000000    -2.08637874
   3   3p3/2  1/2  -2   1      -2.02489377     0.33321836     0.00000035    -0.00000099
                 0.00000035    -2.02489342
                 0.00000000    -2.02489342
            ******************************
   3   3p1/2  1/2   1   1      -2.08637909    -0.33304171    -0.00000035    -0.00000099
                -0.00000035    -2.08637944
                -0.00000000    -2.08637944
                 0.00000000    -2.08637944
   3   3p3/2  3/2  -2   1      -2.02489377     0.99965508     0.00000105
                 0.00000105    -2.02489272     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    -392.04224686     -2023733.445    -0.991
   3   1s1/2  1/2  -1   1    -392.04224686      2023733.445     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99782788      -180157.977    -0.998
   3   2s1/2  1/2  -1   2     -42.99782706       180157.982     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.60186251       -30276.050    -0.998
   3   2p3/2 -1/2  -2   3     -35.60186229       -10092.027    -0.333
   3   2p1/2 -1/2   1   5     -36.12215324       -53013.380     0.332
   3   2p3/2  1/2  -2   2     -35.60186207        10092.006     0.333
   3   2p1/2  1/2   1   2     -36.12215345        53013.400    -0.332
   3   2p3/2  3/2  -2   1     -35.60186185        30276.051     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94301886       -25399.038    -1.000
   3   3s1/2  1/2  -1   2      -3.94301671        25399.037     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02489481        -3601.918    -1.000
   3   3p3/2 -1/2  -2   3      -2.02489412        -1200.674    -0.333
   3   3p1/2 -1/2   1   5      -2.08637874        -6326.655     0.333
   3   3p3/2  1/2  -2   2      -2.02489342         1200.605     0.333
   3   3p1/2  1/2   1   2      -2.08637944         6326.725    -0.333
   3   3p3/2  3/2  -2   2      -2.02489272         3601.917     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.21097037    -0.99014032    -0.00000001
                -0.00000001  -430.21097039
   4   1s1/2  1/2  -1   1    -430.21097037     0.99014032     0.00000001
                 0.00000001  -430.21097036     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05588139    -0.99823631    -0.00000224
                -0.00000224   -48.05588363
   4   2s1/2  1/2  -1   1     -48.05588139     0.99823631     0.00000224
                 0.00000224   -48.05587915     0.00000000
   4   2p3/2 -3/2  -2   1     -40.11054277    -0.99793364    -0.00000175
                -0.00000175   -40.11054452
   4   2p3/2 -1/2  -2   1     -40.11054277    -0.33264455    -0.00000058    -0.00000164
                -0.00000058   -40.11054335
                 0.00000000   -40.11054335
                 0.00000000   -40.11054335
   4   2p1/2 -1/2   1   1     -40.74413845     0.33159014     0.00000057    -0.00000164
                 0.00000057   -40.74413788
                -0.00000000   -40.74413788
                -0.00000000   -40.74413788
   4   2p3/2  1/2  -2   1     -40.11054277     0.33264455     0.00000058    -0.00000164
                 0.00000058   -40.11054218
                 0.00000000   -40.11054218
            ******************************
   4   2p1/2  1/2   1   1     -40.74413845    -0.33159014    -0.00000057    -0.00000164
                -0.00000057   -40.74413902
                -0.00000000   -40.74413902
                 0.00000000   -40.74413902
   4   2p3/2  3/2  -2   1     -40.11054277     0.99793364     0.00000175
                 0.00000175   -40.11054101     0.00000000
   4   3s1/2 -1/2  -1   1      -4.49480170    -0.99962125    -0.00000526
                -0.00000526    -4.49480697
   4   3s1/2  1/2  -1   1      -4.49480170     0.99962125     0.00000526
                 0.00000526    -4.49479644     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38751542    -0.99960889    -0.00000512
                -0.00000512    -2.38752053
   4   3p3/2 -1/2  -2   1      -2.38751542    -0.33320296    -0.00000171    -0.00000484
                -0.00000171    -2.38751712
                 0.00000000    -2.38751712
                 0.00000000    -2.38751712
   4   3p1/2 -1/2   1   1      -2.46425578     0.33300232     0.00000171    -0.00000484
                 0.00000171    -2.46425406
                -0.00000000    -2.46425406
                -0.00000000    -2.46425406
   4   3p3/2  1/2  -2   1      -2.38751542     0.33320296     0.00000171    -0.00000484
                 0.00000171    -2.38751371
                 0.00000000    -2.38751371
            ******************************
   4   3p1/2  1/2   1   1      -2.46425578    -0.33300232    -0.00000171    -0.00000484
                -0.00000171    -2.46425749
                -0.00000000    -2.46425749
                 0.00000000    -2.46425749
   4   3p3/2  3/2  -2   1      -2.38751542     0.99960889     0.00000512
                 0.00000512    -2.38751030     0.00000000

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21097039     -2312160.709    -0.990
   4   1s1/2  1/2  -1   1    -430.21097036      2312160.710     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05588363      -209109.673    -0.998
   4   2s1/2  1/2  -1   2     -48.05587915       209109.698     0.998
                                                      0.025    -0.000

   4   2p3/2 -3/2  -2   9     -40.11054452       -35186.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.11054335       -11728.946    -0.333
   4   2p1/2 -1/2   1   5     -40.74413787       -61883.293     0.332
   4   2p3/2  1/2  -2   6     -40.11054218        11728.837     0.333
   4   2p1/2  1/2   1   2     -40.74413902        61883.398    -0.332
   4   2p3/2  3/2  -2   2     -40.11054101        35186.675     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49480697       -29945.309    -1.000
   4   3s1/2  1/2  -1   3      -4.49479644        29945.298     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38752053        -4285.866    -1.000
   4   3p3/2 -1/2  -2   3      -2.38751712        -1428.782    -0.333
   4   3p1/2 -1/2   1   5      -2.46425407        -7564.618     0.333
   4   3p3/2  1/2  -2   3      -2.38751371         1428.461     0.333
   4   3p1/2  1/2   1   3      -2.46425749         7564.941    -0.333
   4   3p3/2  3/2  -2   3      -2.38751030         4285.863     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -109.39919108    -0.99720449     0.00000001
                 0.00000001  -109.39919107
   5   1s1/2  1/2  -1   1    -109.39919108     0.99720449    -0.00000001
                -0.00000001  -109.39919109     0.00000000
   5   2s1/2 -1/2  -1   1      -6.75933978    -0.99962114     0.00000001
                 0.00000001    -6.75933977
   5   2s1/2  1/2  -1   1      -6.75933978     0.99962114    -0.00000001
                -0.00000001    -6.75933978     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97019340    -0.99958027     0.00000001
                 0.00000001    -3.97019339
   5   2p3/2 -1/2  -2   1      -3.97019340    -0.33319342     0.00000000     0.00000001
                 0.00000000    -3.97019339
                 0.00000000    -3.97019339
                -0.00000000    -3.97019339
   5   2p1/2 -1/2   1   1      -4.00253322     0.33298176    -0.00000000     0.00000001
                -0.00000000    -4.00253322
                -0.00000000    -4.00253322
                 0.00000000    -4.00253322
   5   2p3/2  1/2  -2   1      -3.97019340     0.33319342    -0.00000000     0.00000001
                -0.00000000    -3.97019340
                 0.00000000    -3.97019340
            ******************************
   5   2p1/2  1/2   1   1      -4.00253322    -0.33298176     0.00000000     0.00000001
                 0.00000000    -4.00253322
                -0.00000000    -4.00253322
                -0.00000000    -4.00253322
   5   2p3/2  3/2  -2   1      -3.97019340     0.99958027    -0.00000001
                -0.00000001    -3.97019340    -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   6    -109.39919107      -345273.550    -0.997
   5   1s1/2  1/2  -1   1    -109.39919109       345273.550     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.75933977       -23344.556    -1.000
   5   2s1/2  1/2  -1   1      -6.75933978        23344.556     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97019339        -3545.662    -1.000
   5   2p3/2 -1/2  -2   3      -3.97019339        -1181.887    -0.333
   5   2p1/2 -1/2   1   6      -4.00253322        -6008.182     0.333
   5   2p3/2  1/2  -2   2      -3.97019340         1181.888     0.333
   5   2p1/2  1/2   1   2      -4.00253322         6008.181    -0.333
   5   2p3/2  3/2  -2   1      -3.97019340         3545.662     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         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.63808244    -0.99175392    -0.00000000
                -0.00000000  -355.63808244
   6   1s1/2  1/2  -1   1    -355.63808244     0.99175392     0.00000000
                 0.00000000  -355.63808243     0.00000000
   6   2s1/2 -1/2  -1   1     -38.14981428    -0.99856831     0.00000002
                 0.00000002   -38.14981426
   6   2s1/2  1/2  -1   1     -38.14981428     0.99856831    -0.00000002
                -0.00000002   -38.14981430     0.00000000
   6   2p3/2 -3/2  -2   1     -31.28254561    -0.99832686     0.00000001
                 0.00000001   -31.28254560
   6   2p3/2 -1/2  -2   1     -31.28254561    -0.33277562     0.00000000     0.00000001
                 0.00000000   -31.28254561
                 0.00000000   -31.28254561
                -0.00000000   -31.28254561
   6   2p1/2 -1/2   1   1     -31.70554002     0.33192416    -0.00000000     0.00000001
                -0.00000000   -31.70554003
                -0.00000000   -31.70554003
                 0.00000000   -31.70554003
   6   2p3/2  1/2  -2   1     -31.28254561     0.33277562    -0.00000000     0.00000001
                -0.00000000   -31.28254562
                 0.00000000   -31.28254562
            ******************************
   6   2p1/2  1/2   1   1     -31.70554002    -0.33192416     0.00000000     0.00000001
                 0.00000000   -31.70554002
                -0.00000000   -31.70554002
                -0.00000000   -31.70554002
   6   2p3/2  3/2  -2   1     -31.28254561     0.99832686    -0.00000001
                -0.00000001   -31.28254563    -0.00000000
   6   3s1/2 -1/2  -1   1      -3.38374862    -0.99970405     0.00000005
                 0.00000005    -3.38374856
   6   3s1/2  1/2  -1   1      -3.38374862     0.99970405    -0.00000005
                -0.00000005    -3.38374867     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65073203    -0.99970069     0.00000005
                 0.00000005    -1.65073198
   6   3p3/2 -1/2  -2   1      -1.65073203    -0.33323356     0.00000002     0.00000004
                 0.00000002    -1.65073201
                 0.00000000    -1.65073201
                -0.00000000    -1.65073201
   6   3p1/2 -1/2   1   1      -1.69892458     0.33308042    -0.00000002     0.00000004
                -0.00000002    -1.69892459
                -0.00000000    -1.69892459
                 0.00000000    -1.69892459
   6   3p3/2  1/2  -2   1      -1.65073203     0.33323356    -0.00000002     0.00000004
                -0.00000002    -1.65073204
                 0.00000000    -1.65073204
            ******************************
   6   3p1/2  1/2   1   1      -1.69892458    -0.33308042     0.00000002     0.00000004
                 0.00000002    -1.69892456
                -0.00000000    -1.69892456
                -0.00000000    -1.69892456
   6   3p3/2  3/2  -2   1      -1.65073203     0.99970069    -0.00000005
                -0.00000005    -1.65073208     0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   7    -355.63808244     -1761354.545    -0.992
   6   1s1/2  1/2  -1   1    -355.63808243      1761354.545     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.14981426      -154129.236    -0.999
   6   2s1/2  1/2  -1   1     -38.14981430       154129.235     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28254560       -25846.147    -0.998
   6   2p3/2 -1/2  -2   1     -31.28254561        -8615.382    -0.333
   6   2p1/2 -1/2   1   4     -31.70554003       -45067.530     0.332
   6   2p3/2  1/2  -2   1     -31.28254562         8615.382     0.333
   6   2p1/2  1/2   1   1     -31.70554002        45067.530    -0.332
   6   2p3/2  3/2  -2   1     -31.28254563        25846.147     0.998
                                                     -0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38374856       -21241.455    -1.000
   6   3s1/2  1/2  -1   2      -3.38374867        21241.455     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65073198        -2971.043    -1.000
   6   3p3/2 -1/2  -2   2      -1.65073201         -990.348    -0.333
   6   3p1/2 -1/2   1   4      -1.69892459        -5195.087     0.333
   6   3p3/2  1/2  -2   2      -1.65073204          990.348     0.333
   6   3p1/2  1/2   1   2      -1.69892456         5195.087    -0.333
   6   3p3/2  3/2  -2   2      -1.65073208         2971.043     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:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.04542582    -0.99096564    -0.00000000
                -0.00000000  -392.04542582
   7   1s1/2  1/2  -1   1    -392.04542582     0.99096564     0.00000000
                 0.00000000  -392.04542582     0.00000000
   7   2s1/2 -1/2  -1   1     -43.00109566    -0.99840671     0.00000036
                 0.00000036   -43.00109529
   7   2s1/2  1/2  -1   1     -43.00109566     0.99840671    -0.00000036
                -0.00000036   -43.00109602     0.00000000
   7   2p3/2 -3/2  -2   1     -35.60511933    -0.99813538     0.00000028
                 0.00000028   -35.60511905
   7   2p3/2 -1/2  -2   1     -35.60511933    -0.33271179     0.00000009     0.00000027
                 0.00000009   -35.60511924
                 0.00000000   -35.60511924
                -0.00000000   -35.60511924
   7   2p1/2 -1/2   1   1     -36.12541007     0.33176164    -0.00000009     0.00000027
                -0.00000009   -36.12541016
                -0.00000000   -36.12541016
                 0.00000000   -36.12541016
   7   2p3/2  1/2  -2   1     -35.60511933     0.33271179    -0.00000009     0.00000027
                -0.00000009   -35.60511943
                 0.00000000   -35.60511943
            ******************************
   7   2p1/2  1/2   1   1     -36.12541007    -0.33176164     0.00000009     0.00000027
                 0.00000009   -36.12540998
                -0.00000000   -36.12540998
                -0.00000000   -36.12540998
   7   2p3/2  3/2  -2   1     -35.60511933     0.99813538    -0.00000028
                -0.00000028   -35.60511962     0.00000000
   7   3s1/2 -1/2  -1   1      -3.94569537    -0.99966306     0.00000094
                 0.00000094    -3.94569443
   7   3s1/2  1/2  -1   1      -3.94569537     0.99966306    -0.00000094
                -0.00000094    -3.94569631     0.00000000
   7   3p3/2 -3/2  -2   1      -2.02739553    -0.99965499     0.00000092
                 0.00000092    -2.02739461
   7   3p3/2 -1/2  -2   1      -2.02739553    -0.33321833     0.00000031     0.00000086
                 0.00000031    -2.02739522
                 0.00000000    -2.02739522
                -0.00000000    -2.02739522
   7   3p1/2 -1/2   1   1      -2.08889928     0.33304164    -0.00000031     0.00000086
                -0.00000031    -2.08889958
                -0.00000000    -2.08889958
                 0.00000000    -2.08889958
   7   3p3/2  1/2  -2   1      -2.02739553     0.33321833    -0.00000031     0.00000086
                -0.00000031    -2.02739583
                 0.00000000    -2.02739583
            ******************************
   7   3p1/2  1/2   1   1      -2.08889928    -0.33304164     0.00000031     0.00000086
                 0.00000031    -2.08889897
                -0.00000000    -2.08889897
                -0.00000000    -2.08889897
   7   3p3/2  3/2  -2   1      -2.02739553     0.99965499    -0.00000092
                -0.00000092    -2.02739644     0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04542582     -2023733.477    -0.991
   7   1s1/2  1/2  -1   1    -392.04542582      2023733.477     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00109529      -180158.001    -0.998
   7   2s1/2  1/2  -1   2     -43.00109602       180157.996     0.998
                                                     -0.004     0.000

   7   2p3/2 -3/2  -2   9     -35.60511905       -30276.032    -0.998
   7   2p3/2 -1/2  -2   3     -35.60511924       -10092.001    -0.333
   7   2p1/2 -1/2   1   5     -36.12541016       -53013.364     0.332
   7   2p3/2  1/2  -2   2     -35.60511943        10092.020     0.333
   7   2p1/2  1/2   1   2     -36.12540998        53013.346    -0.332
   7   2p3/2  3/2  -2   1     -35.60511962        30276.031     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94569444       -25402.745    -1.000
   7   3s1/2  1/2  -1   2      -3.94569631        25402.746     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02739461        -3602.816    -1.000
   7   3p3/2 -1/2  -2   3      -2.02739522        -1200.909    -0.333
   7   3p1/2 -1/2   1   5      -2.08889958        -6328.249     0.333
   7   3p3/2  1/2  -2   2      -2.02739583         1200.969     0.333
   7   3p1/2  1/2   1   2      -2.08889897         6328.189    -0.333
   7   3p3/2  3/2  -2   2      -2.02739644         3602.816     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.21308162    -0.99014032     0.00000001
                 0.00000001  -430.21308160
   8   1s1/2  1/2  -1   1    -430.21308162     0.99014032    -0.00000001
                -0.00000001  -430.21308163     0.00000000
   8   2s1/2 -1/2  -1   1     -48.05787574    -0.99823630     0.00000247
                 0.00000247   -48.05787326
   8   2s1/2  1/2  -1   1     -48.05787574     0.99823630    -0.00000247
                -0.00000247   -48.05787821     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11254511    -0.99793364     0.00000194
                 0.00000194   -40.11254317
   8   2p3/2 -1/2  -2   1     -40.11254511    -0.33264455     0.00000065     0.00000181
                 0.00000065   -40.11254446
                 0.00000000   -40.11254446
                -0.00000000   -40.11254446
   8   2p1/2 -1/2   1   1     -40.74614165     0.33159013    -0.00000063     0.00000181
                -0.00000063   -40.74614228
                -0.00000000   -40.74614228
                 0.00000000   -40.74614228
   8   2p3/2  1/2  -2   1     -40.11254511     0.33264455    -0.00000065     0.00000181
                -0.00000065   -40.11254576
                 0.00000000   -40.11254576
            ******************************
   8   2p1/2  1/2   1   1     -40.74614165    -0.33159013     0.00000063     0.00000181
                 0.00000063   -40.74614102
                -0.00000000   -40.74614102
                -0.00000000   -40.74614102
   8   2p3/2  3/2  -2   1     -40.11254511     0.99793364    -0.00000194
                -0.00000194   -40.11254705    -0.00000000
   8   3s1/2 -1/2  -1   1      -4.49655134    -0.99962123     0.00000581
                 0.00000581    -4.49654553
   8   3s1/2  1/2  -1   1      -4.49655134     0.99962123    -0.00000581
                -0.00000581    -4.49655715     0.00000000
   8   3p3/2 -3/2  -2   1      -2.38916515    -0.99960884     0.00000565
                 0.00000565    -2.38915950
   8   3p3/2 -1/2  -2   1      -2.38916515    -0.33320295     0.00000188     0.00000534
                 0.00000188    -2.38916327
                 0.00000000    -2.38916327
                -0.00000000    -2.38916327
   8   3p1/2 -1/2   1   1      -2.46591699     0.33300228    -0.00000189     0.00000534
                -0.00000189    -2.46591888
                -0.00000000    -2.46591888
                 0.00000000    -2.46591888
   8   3p3/2  1/2  -2   1      -2.38916515     0.33320295    -0.00000188     0.00000534
                -0.00000188    -2.38916704
                 0.00000000    -2.38916704
            ******************************
   8   3p1/2  1/2   1   1      -2.46591699    -0.33300228     0.00000189     0.00000534
                 0.00000189    -2.46591510
                -0.00000000    -2.46591510
                -0.00000000    -2.46591510
   8   3p3/2  3/2  -2   1      -2.38916515     0.99960884    -0.00000565
                -0.00000565    -2.38917080     0.00000000

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   8   1s1/2 -1/2  -1   6    -430.21308160     -2312161.075    -0.990
   8   1s1/2  1/2  -1   1    -430.21308163      2312161.075     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05787326      -209109.870    -0.998
   8   2s1/2  1/2  -1   2     -48.05787821       209109.842     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.11254317       -35186.717    -0.998
   8   2p3/2 -1/2  -2   3     -40.11254446       -11728.845    -0.333
   8   2p1/2 -1/2   1   5     -40.74614228       -61883.476     0.332
   8   2p3/2  1/2  -2   6     -40.11254576        11728.965     0.333
   8   2p1/2  1/2   1   2     -40.74614102        61883.360    -0.332
   8   2p3/2  3/2  -2   2     -40.11254705        35186.712     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49654553       -29947.296    -1.000
   8   3s1/2  1/2  -1   3      -4.49655715        29947.307     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.38915951        -4286.391    -1.000
   8   3p3/2 -1/2  -2   3      -2.38916327        -1428.620    -0.333
   8   3p1/2 -1/2   1   5      -2.46591888        -7565.851     0.333
   8   3p3/2  1/2  -2   3      -2.38916703         1428.975     0.333
   8   3p1/2  1/2   1   3      -2.46591510         7565.493    -0.333
   8   3p3/2  3/2  -2   3      -2.38917080         4286.394     1.000
                                                      0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


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


     No. of displacements:           1
     mode to set dirs INIT_SVEC      0
     type-dependent  RMSU_SCALE      F
     Debye temperature:         406.00 [K]

     FLUCT_DIR_SETTING: not set   
     allowed input: SETFLUCT = M_T, MCS, RDLM, MLIN
     N_TEMP_LAT:                 1
     TEMP_LAT_MIN:           0.000
     TEMP_LAT_MAX:           0.000


 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

          parameters for CPA-iteration:
          algorithm                        MILLS - m
          start iteration by               ATA      

          max. number of CPA iterations         1000
          CPA - tolerance             0.000000100000
  
       1 temperatures in the range  T =     0.00 --     0.00 [K]

     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


 497 E= 1.0587 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01155           0.00000          -0.00000           0.00001
 TOT  GF           5.22853           0.00001          -0.00000           0.00518
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01679           0.00000           0.00000           0.00001
 TOT  GF           7.59971           0.00000           0.00000           0.00516
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01136           0.00000           0.00000           0.00001
 TOT  GF           5.14088           0.00002           0.00000           0.00429
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00926           0.00000           0.00000          -0.00001
 TOT  GF           4.19161           0.00005           0.00000          -0.00283
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01188          -0.00000           0.00000          -0.00001
 TOT  GF           5.37904          -0.00001           0.00000          -0.00416
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01687           0.00000          -0.00000          -0.00001
 TOT  GF           7.63602           0.00000          -0.00000          -0.00465
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01155          -0.00000          -0.00000          -0.00001
 TOT  GF           5.22994          -0.00002          -0.00000          -0.00380
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00951          -0.00000          -0.00000           0.00001
 TOT  GF           4.30304          -0.00006          -0.00000           0.00518
 ===============================================================================

 498 E= 1.0609 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02319           0.00000          -0.00000           0.00002
 TOT  GF           5.26919           0.00001          -0.00000           0.00483
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03335           0.00000           0.00000           0.00002
 TOT  GF           7.49591           0.00000           0.00000           0.00513
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02263           0.00000           0.00000           0.00002
 TOT  GF           5.10289           0.00002           0.00000           0.00423
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01849           0.00000           0.00000          -0.00001
 TOT  GF           4.17586           0.00005           0.00000          -0.00306
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02386          -0.00000           0.00000          -0.00002
 TOT  GF           5.41977          -0.00001           0.00000          -0.00392
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03352           0.00000          -0.00000          -0.00002
 TOT  GF           7.53703           0.00000          -0.00000          -0.00460
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02303          -0.00000          -0.00000          -0.00002
 TOT  GF           5.19443          -0.00002          -0.00000          -0.00372
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01898          -0.00000          -0.00000           0.00002
 TOT  GF           4.28870          -0.00006          -0.00000           0.00545
 ===============================================================================

 499 E= 1.0631 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03493           0.00000          -0.00000           0.00003
 TOT  GF           5.31000           0.00001          -0.00000           0.00447
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04969           0.00000           0.00000           0.00003
 TOT  GF           7.39644           0.00000           0.00000           0.00509
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03383           0.00000           0.00000           0.00003
 TOT  GF           5.06678           0.00002           0.00000           0.00416
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02768           0.00000           0.00000          -0.00002
 TOT  GF           4.16125           0.00005           0.00000          -0.00329
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03592          -0.00000           0.00000          -0.00003
 TOT  GF           5.46066          -0.00001           0.00000          -0.00368
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04997           0.00000          -0.00000          -0.00003
 TOT  GF           7.44228           0.00000          -0.00000          -0.00456
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03443          -0.00000          -0.00000          -0.00002
 TOT  GF           5.16075          -0.00002          -0.00000          -0.00365
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02843          -0.00000          -0.00000           0.00004
 TOT  GF           4.27550          -0.00006          -0.00000           0.00571
 ===============================================================================

 500 E= 1.0653 0.0100   L= 0   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01012           0.00000          -0.00000           0.00004
 SUM               1.33903           0.00000          -0.00000           0.00000
 MJ= -1/2          0.66952          -0.66948           0.00003          -2.49051
 MJ=  1/2          0.66952           0.66949          -0.00003           2.49052

 500 E= 1.0653 0.0100   L= 1   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01802           0.00000          -0.00000          -0.00000
 SUM               2.34462           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.38940          -0.38939          -0.38935          -0.15241
 MJ= -1/2          0.78291           0.00139          -0.39212          -0.31386
 MJ=  1/2          0.78291          -0.00139           0.39211           0.31386
 MJ=  3/2          0.38940           0.38939           0.38935           0.15241

 500 E= 1.0653 0.0100   L= 2   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01135           0.00000          -0.00000          -0.00000
 SUM               1.49192           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.13980          -0.13979          -0.27958          -0.00292
 MJ= -3/2          0.32792          -0.05023          -0.46674          -0.00941
 MJ= -1/2          0.27824           0.09833          -0.18828          -0.00391
 MJ=  1/2          0.27824          -0.09833           0.18828           0.00391
 MJ=  3/2          0.32792           0.05023           0.46674           0.00941
 MJ=  5/2          0.13980           0.13980           0.27959           0.00292

 500 E= 1.0653 0.0100   L= 3   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00134           0.00000           0.00000          -0.00000
 SUM               0.17530           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01253          -0.01253          -0.03759           0.00021
 MJ= -5/2          0.02562          -0.00075          -0.06366          -0.00014
 MJ= -3/2          0.02341           0.00300          -0.03661          -0.00010
 MJ= -1/2          0.02609          -0.00570          -0.01020           0.00003
 MJ=  1/2          0.02609           0.00570           0.01020          -0.00003
 MJ=  3/2          0.02341          -0.00300           0.03661           0.00010
 MJ=  5/2          0.02562           0.00075           0.06366           0.00014
 MJ=  7/2          0.01253           0.01253           0.03759          -0.00021

 500 E= 1.0653 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04084           0.00000          -0.00000           0.00004
 TOT  GF           5.35087           0.00001          -0.00000           0.00409
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00239           0.00000          -0.00000           0.00004
 SUM               0.31347           0.00000          -0.00000           0.00001
 MJ= -1/2          0.15674          -0.15673           0.00001          -0.84185
 MJ=  1/2          0.15674           0.15673          -0.00001           0.84186

 500 E= 1.0653 0.0100   L= 1   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00806           0.00000          -0.00000          -0.00000
 SUM               1.04399           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17331          -0.17331          -0.17328          -0.17101
 MJ= -1/2          0.34869           0.00070          -0.17467          -0.35457
 MJ=  1/2          0.34869          -0.00070           0.17467           0.35457
 MJ=  3/2          0.17331           0.17331           0.17328           0.17101

 500 E= 1.0653 0.0100   L= 2   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.04576          -0.00000           0.00000           0.00000
 SUM               5.74082          -0.00000           0.00000           0.00000
 MJ= -5/2          0.57013          -0.57011          -1.13989          -0.32956
 MJ= -3/2          1.17497          -0.06203          -1.73095          -0.67221
 MJ= -1/2          1.12531           0.10669          -0.61585          -0.22850
 MJ=  1/2          1.12532          -0.10669           0.61585           0.22850
 MJ=  3/2          1.17496           0.06203           1.73095           0.67221
 MJ=  5/2          0.57013           0.57011           1.13989           0.32956

 500 E= 1.0653 0.0100   L= 3   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00155           0.00000           0.00000          -0.00000
 SUM               0.20283           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01466          -0.01466          -0.04399           0.00014
 MJ= -5/2          0.02943          -0.00028          -0.07342          -0.00033
 MJ= -3/2          0.02670           0.00304          -0.04157          -0.00020
 MJ= -1/2          0.03063          -0.00701          -0.01181           0.00001
 MJ=  1/2          0.03063           0.00701           0.01181          -0.00001
 MJ=  3/2          0.02670          -0.00304           0.04157           0.00020
 MJ=  5/2          0.02943           0.00028           0.07342           0.00033
 MJ=  7/2          0.01466           0.01466           0.04399          -0.00014

 500 E= 1.0653 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05776           0.00000           0.00000           0.00004
 TOT  GF           7.30112           0.00000           0.00000           0.00506
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00272           0.00000          -0.00000           0.00003
 SUM               0.35739           0.00000          -0.00000           0.00000
 MJ= -1/2          0.17870          -0.17869           0.00001          -0.97776
 MJ=  1/2          0.17870           0.17869          -0.00001           0.97776

 500 E= 1.0653 0.0100   L= 1   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00865           0.00000          -0.00000          -0.00000
 SUM               1.12028           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18581          -0.18581          -0.18578          -0.17004
 MJ= -1/2          0.37433           0.00091          -0.18759          -0.35458
 MJ=  1/2          0.37433          -0.00091           0.18759           0.35458
 MJ=  3/2          0.18581           0.18581           0.18578           0.17004

 500 E= 1.0653 0.0100   L= 2   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.02655           0.00000           0.00000           0.00000
 SUM               3.36294           0.00002           0.00000           0.00000
 MJ= -5/2          0.32867          -0.32866          -0.65708          -0.25177
 MJ= -3/2          0.70663          -0.06845          -1.02537          -0.52783
 MJ= -1/2          0.64616           0.12261          -0.38428          -0.18192
 MJ=  1/2          0.64616          -0.12260           0.38427           0.18192
 MJ=  3/2          0.70663           0.06845           1.02537           0.52783
 MJ=  5/2          0.32868           0.32866           0.65709           0.25177

 500 E= 1.0653 0.0100   L= 3   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00147           0.00000           0.00000          -0.00000
 SUM               0.19185           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01386          -0.01386          -0.04159           0.00016
 MJ= -5/2          0.02784          -0.00028          -0.06944          -0.00027
 MJ= -3/2          0.02528           0.00288          -0.03935          -0.00017
 MJ= -1/2          0.02895          -0.00659          -0.01118           0.00002
 MJ=  1/2          0.02895           0.00659           0.01118          -0.00002
 MJ=  3/2          0.02528          -0.00288           0.03935           0.00017
 MJ=  5/2          0.02784           0.00028           0.06944           0.00027
 MJ=  7/2          0.01386           0.01386           0.04159          -0.00016

 500 E= 1.0653 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03939           0.00000           0.00000           0.00003
 TOT  GF           5.03246           0.00002           0.00000           0.00410
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00305           0.00000           0.00000          -0.00003
 SUM               0.40163          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.20082          -0.20081           0.00001          -1.12930
 MJ=  1/2          0.20082           0.20081          -0.00001           1.12929

 500 E= 1.0653 0.0100   L= 1   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00912          -0.00000          -0.00000           0.00000
 SUM               1.18190          -0.00000          -0.00000           0.00000
 MJ= -3/2          0.19589          -0.19588          -0.19586          -0.16946
 MJ= -1/2          0.39506           0.00111          -0.19806          -0.35532
 MJ=  1/2          0.39506          -0.00111           0.19806           0.35533
 MJ=  3/2          0.19589           0.19588           0.19586           0.16946

 500 E= 1.0653 0.0100   L= 2   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01870           0.00000           0.00000           0.00000
 SUM               2.38253           0.00005           0.00000           0.00000
 MJ= -5/2          0.23158          -0.23157          -0.46295          -0.21793
 MJ= -3/2          0.50571          -0.05774          -0.72939          -0.46103
 MJ= -1/2          0.45397           0.10321          -0.27850          -0.15970
 MJ=  1/2          0.45397          -0.10319           0.27849           0.15970
 MJ=  3/2          0.50571           0.05777           0.72938           0.46103
 MJ=  5/2          0.23159           0.23158           0.46297           0.21794

 500 E= 1.0653 0.0100   L= 3   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00139          -0.00000           0.00000          -0.00000
 SUM               0.18168          -0.00000           0.00000          -0.00000
 MJ= -7/2          0.01313          -0.01313          -0.03938           0.00017
 MJ= -5/2          0.02636          -0.00028          -0.06576          -0.00022
 MJ= -3/2          0.02395           0.00272          -0.03729          -0.00014
 MJ= -1/2          0.02740          -0.00621          -0.01059           0.00002
 MJ=  1/2          0.02740           0.00621           0.01059          -0.00002
 MJ=  3/2          0.02395          -0.00272           0.03729           0.00014
 MJ=  5/2          0.02636           0.00028           0.06576           0.00022
 MJ=  7/2          0.01313           0.01313           0.03938          -0.00017

 500 E= 1.0653 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03226           0.00000           0.00000          -0.00002
 TOT  GF           4.14774           0.00005           0.00000          -0.00352
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01002          -0.00000           0.00000          -0.00003
 SUM               1.32272          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.66136          -0.66133           0.00003          -2.45902
 MJ=  1/2          0.66136           0.66133          -0.00003           2.45902

 500 E= 1.0653 0.0100   L= 1   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01836          -0.00000           0.00000           0.00000
 SUM               2.38905          -0.00000           0.00000           0.00000
 MJ= -3/2          0.39680          -0.39679          -0.39675          -0.15475
 MJ= -1/2          0.79773           0.00139          -0.39952          -0.31862
 MJ=  1/2          0.79773          -0.00139           0.39952           0.31862
 MJ=  3/2          0.39680           0.39679           0.39675           0.15475

 500 E= 1.0653 0.0100   L= 2   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01215          -0.00000           0.00000           0.00000
 SUM               1.59795          -0.00000           0.00000           0.00000
 MJ= -5/2          0.14936          -0.14936          -0.29871          -0.00311
 MJ= -3/2          0.35226          -0.05547          -0.50064          -0.01004
 MJ= -1/2          0.29736           0.10881          -0.20307          -0.00420
 MJ=  1/2          0.29736          -0.10881           0.20307           0.00420
 MJ=  3/2          0.35226           0.05547           0.50064           0.01004
 MJ=  5/2          0.14936           0.14936           0.29871           0.00311

 500 E= 1.0653 0.0100   L= 3   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00147          -0.00000          -0.00000           0.00000
 SUM               0.19189          -0.00000          -0.00000           0.00000
 MJ= -7/2          0.01348          -0.01348          -0.04045           0.00020
 MJ= -5/2          0.02838          -0.00162          -0.07013          -0.00019
 MJ= -3/2          0.02599           0.00403          -0.04100          -0.00016
 MJ= -1/2          0.02809          -0.00613          -0.01098           0.00003
 MJ=  1/2          0.02809           0.00613           0.01098          -0.00003
 MJ=  3/2          0.02599          -0.00403           0.04100           0.00016
 MJ=  5/2          0.02838           0.00162           0.07013           0.00019
 MJ=  7/2          0.01348           0.01348           0.04045          -0.00020

 500 E= 1.0653 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04200          -0.00000           0.00000          -0.00003
 TOT  GF           5.50161          -0.00001           0.00000          -0.00343
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00254          -0.00000           0.00000          -0.00004
 SUM               0.33228          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.16614          -0.16613           0.00001          -0.88753
 MJ=  1/2          0.16614           0.16613          -0.00001           0.88752

 500 E= 1.0653 0.0100   L= 1   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00819          -0.00000           0.00000           0.00000
 SUM               1.06118          -0.00000           0.00000           0.00000
 MJ= -3/2          0.17612          -0.17611          -0.17608          -0.17226
 MJ= -1/2          0.35448           0.00076          -0.17759          -0.35742
 MJ=  1/2          0.35448          -0.00076           0.17759           0.35742
 MJ=  3/2          0.17612           0.17611           0.17608           0.17226

 500 E= 1.0653 0.0100   L= 2   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.04567           0.00000          -0.00000          -0.00000
 SUM               5.73679           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.57465          -0.57463          -1.14892          -0.33332
 MJ= -3/2          1.15930          -0.03737          -1.71979          -0.67006
 MJ= -1/2          1.13444           0.05767          -0.59590          -0.22620
 MJ=  1/2          1.13443          -0.05767           0.59590           0.22620
 MJ=  3/2          1.15931           0.03737           1.71980           0.67006
 MJ=  5/2          0.57465           0.57463           1.14892           0.33332

 500 E= 1.0653 0.0100   L= 3   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00169          -0.00000          -0.00000           0.00000
 SUM               0.22133          -0.00000          -0.00000           0.00000
 MJ= -7/2          0.01571          -0.01571          -0.04712           0.00013
 MJ= -5/2          0.03254          -0.00132          -0.08067          -0.00039
 MJ= -3/2          0.02962           0.00427          -0.04656          -0.00026
 MJ= -1/2          0.03280          -0.00746          -0.01267           0.00000
 MJ=  1/2          0.03280           0.00746           0.01267          -0.00000
 MJ=  3/2          0.02962          -0.00427           0.04656           0.00026
 MJ=  5/2          0.03254           0.00132           0.08067           0.00039
 MJ=  7/2          0.01571           0.01571           0.04712          -0.00013

 500 E= 1.0653 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05809           0.00000          -0.00000          -0.00004
 TOT  GF           7.35158           0.00000          -0.00000          -0.00452
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00288          -0.00000           0.00000          -0.00003
 SUM               0.37830          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.18915          -0.18914           0.00001          -1.03027
 MJ=  1/2          0.18915           0.18914          -0.00001           1.03026

 500 E= 1.0653 0.0100   L= 1   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00879          -0.00000           0.00000           0.00000
 SUM               1.13927          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18892          -0.18891          -0.18888          -0.17149
 MJ= -1/2          0.38072           0.00097          -0.19082          -0.35787
 MJ=  1/2          0.38072          -0.00097           0.19082           0.35787
 MJ=  3/2          0.18892           0.18891           0.18888           0.17149

 500 E= 1.0653 0.0100   L= 2   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.02683          -0.00000          -0.00000          -0.00000
 SUM               3.40198          -0.00001          -0.00000          -0.00000
 MJ= -5/2          0.33434          -0.33433          -0.66842          -0.25671
 MJ= -3/2          0.70917          -0.05991          -1.03345          -0.53314
 MJ= -1/2          0.65747           0.10570          -0.38147          -0.18300
 MJ=  1/2          0.65747          -0.10570           0.38148           0.18300
 MJ=  3/2          0.70918           0.05990           1.03345           0.53314
 MJ=  5/2          0.33434           0.33432           0.66841           0.25671

 500 E= 1.0653 0.0100   L= 3   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00160          -0.00000          -0.00000           0.00000
 SUM               0.20929          -0.00000          -0.00000           0.00000
 MJ= -7/2          0.01485          -0.01485          -0.04456           0.00015
 MJ= -5/2          0.03076          -0.00125          -0.07627          -0.00033
 MJ= -3/2          0.02802           0.00401          -0.04403          -0.00023
 MJ= -1/2          0.03101          -0.00702          -0.01200           0.00001
 MJ=  1/2          0.03101           0.00702           0.01200          -0.00001
 MJ=  3/2          0.02802          -0.00401           0.04403           0.00023
 MJ=  5/2          0.03076           0.00125           0.07627           0.00033
 MJ=  7/2          0.01485           0.01485           0.04456          -0.00015

 500 E= 1.0653 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04010          -0.00000          -0.00000          -0.00003
 TOT  GF           5.12884          -0.00002          -0.00000          -0.00358
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00323           0.00000          -0.00000           0.00005
 SUM               0.42430           0.00000          -0.00000           0.00001
 MJ= -1/2          0.21215          -0.21214           0.00001          -1.18809
 MJ=  1/2          0.21215           0.21214          -0.00001           1.18810

 500 E= 1.0653 0.0100   L= 1   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00927           0.00000           0.00000          -0.00000
 SUM               1.20158           0.00000           0.00000          -0.00000
 MJ= -3/2          0.19910          -0.19910          -0.19907          -0.17095
 MJ= -1/2          0.40169           0.00117          -0.20140          -0.35868
 MJ=  1/2          0.40169          -0.00117           0.20140           0.35868
 MJ=  3/2          0.19910           0.19910           0.19907           0.17095

 500 E= 1.0653 0.0100   L= 2   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01913          -0.00000          -0.00000          -0.00000
 SUM               2.43946          -0.00006          -0.00000          -0.00000
 MJ= -5/2          0.23805          -0.23804          -0.47588          -0.22415
 MJ= -3/2          0.51493          -0.05445          -0.74487          -0.47098
 MJ= -1/2          0.46676           0.09657          -0.28157          -0.16271
 MJ=  1/2          0.46676          -0.09659           0.28158           0.16271
 MJ=  3/2          0.51493           0.05443           0.74489           0.47099
 MJ=  5/2          0.23804           0.23802           0.47585           0.22414

 500 E= 1.0653 0.0100   L= 3   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00151           0.00000          -0.00000          -0.00000
 SUM               0.19806           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01406          -0.01406          -0.04218           0.00017
 MJ= -5/2          0.02910          -0.00116          -0.07217          -0.00028
 MJ= -3/2          0.02652           0.00377          -0.04167          -0.00019
 MJ= -1/2          0.02935          -0.00661          -0.01137           0.00002
 MJ=  1/2          0.02935           0.00661           0.01137          -0.00002
 MJ=  3/2          0.02652          -0.00377           0.04167           0.00019
 MJ=  5/2          0.02910           0.00116           0.07217           0.00028
 MJ=  7/2          0.01406           0.01406           0.04218          -0.00017

 500 E= 1.0653 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03314          -0.00000          -0.00000           0.00004
 TOT  GF           4.26340          -0.00005          -0.00000           0.00598
 -------------------------------------------------------------------------------
 TOT DOS          11.01697
     INT           0.08587           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    209.784 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        210.271 sec
                         WALL       210.457 sec

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

          program stopped regularly via STOP_REGULAR

