 

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


          programm execution  on    15/12/2025    at   12:13:20

          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  2.48833236663765  2.82910001964896
                    2  2.54406107368796  2.89246056116057


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.44863   2.48833    721   2.82910   0.020632596
           2    714   2.50293   2.54406    721   2.89246   0.020663358

          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    -45.999470   -0.000000
   91    0.000006  -25.999569    0.000000    -43.999076    0.000000    -45.999014   -0.000000
  121    0.000012  -25.999199    0.000000    -43.998281    0.000000    -45.998165   -0.000000
  151    0.000022  -25.998511    0.000000    -43.996803    0.000000    -45.996588   -0.000000
  181    0.000041  -25.997233    0.000000    -43.994054    0.000000    -45.993652   -0.000000
  211    0.000076  -25.994859    0.000000    -43.988941    0.000000    -45.988191   -0.000000
  241    0.000141  -25.990445    0.000000    -43.979427    0.000000    -45.978031   -0.000000
  271    0.000263  -25.982239    0.000000    -43.961721    0.000000    -45.959118   -0.000000
  301    0.000488  -25.966976    0.000000    -43.928751    0.000000    -45.923896   -0.000000
  331    0.000906  -25.938566    0.000000    -43.867301    0.000000    -45.858238   -0.000000
  361    0.001682  -25.885616    0.000000    -43.752598    0.000000    -45.735664   -0.000000
  391    0.003124  -25.786732    0.000000    -43.538102    0.000000    -45.506426   -0.000000
  421    0.005800  -25.601606    0.000000    -43.136672    0.000000    -45.077478   -0.000000
  451    0.010772  -25.254673    0.000000    -42.389264    0.000000    -44.279590   -0.000000
  481    0.020003  -24.609143    0.000000    -41.029316    0.000000    -42.831573   -0.000000
  511    0.037146  -23.444547    0.000000    -38.691671    0.000000    -40.353558   -0.000000
  541    0.068982  -21.493407    0.000000    -35.002364    0.000000    -36.456534   -0.000000
  571    0.128102  -18.546137    0.000000    -29.686849    0.000000    -30.862774    0.000000
  601    0.237889  -14.504617    0.000000    -22.923396    0.000000    -23.769020    0.000000
  631    0.441766   -9.672329   -0.000000    -15.659239    0.000000    -16.116177    0.000000
  661    0.820372   -5.222808   -0.000000     -8.644709    0.000000     -8.664957    0.000001
  691    1.523455   -1.849723    0.000000     -2.843966    0.000000     -2.702264    0.000001
  721    2.829100    0.030134   -0.000000     -0.152919    0.000000      0.012198    0.000001
  721    2.829100    0.030134   -0.000000     -0.152919    0.000000      0.012198    0.000001

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

    1    0.000001  -47.999837    0.000000    -43.999856    0.000000    -45.999847    0.000000
   31    0.000002  -47.999697    0.000000    -43.999733    0.000000    -45.999715    0.000000
   61    0.000003  -47.999435    0.000000    -43.999502    0.000000    -45.999469    0.000000
   91    0.000006  -47.998950    0.000000    -43.999074    0.000000    -45.999011    0.000000
  121    0.000012  -47.998046    0.000000    -43.998275    0.000000    -45.998159    0.000000
  151    0.000022  -47.996365    0.000000    -43.996789    0.000000    -45.996573    0.000000
  181    0.000041  -47.993238    0.000000    -43.994023    0.000000    -45.993618    0.000000
  211    0.000076  -47.987419    0.000000    -43.988872    0.000000    -45.988117    0.000000
  241    0.000141  -47.976590    0.000000    -43.979280    0.000000    -45.977872    0.000000
  271    0.000263  -47.956433    0.000000    -43.961411    0.000000    -45.958785    0.000000
  301    0.000488  -47.918886    0.000000    -43.928107    0.000000    -45.923205    0.000000
  331    0.000906  -47.848885    0.000000    -43.865975    0.000000    -45.856816    0.000000
  361    0.001682  -47.718183    0.000000    -43.749889    0.000000    -45.732757    0.000000
  391    0.003124  -47.473725    0.000000    -43.532596    0.000000    -45.500520    0.000000
  421    0.005800  -47.016382    0.000000    -43.125559    0.000000    -45.065564    0.000000
  451    0.010772  -46.166512    0.000000    -42.367195    0.000000    -44.255975    0.000000
  481    0.020003  -44.628141    0.000000    -40.987283    0.000000    -42.786763    0.000000
  511    0.037146  -42.006451    0.000000    -38.617818    0.000000    -40.275186    0.000000
  541    0.068982  -37.895933    0.000000    -34.884211    0.000000    -36.331397    0.000000
  571    0.128102  -32.014349    0.000000    -29.518372    0.000000    -30.684736    0.000000
  601    0.237889  -24.572537    0.000000    -22.718367   -0.000000    -23.552517   -0.000000
  631    0.441766  -16.498359    0.000000    -15.449842    0.000000    -15.890403   -0.000000
  661    0.820372   -8.601328    0.000000     -8.456505    0.000000     -8.459310   -0.000000
  691    1.523455   -2.541076    0.000000     -2.720955    0.000000     -2.574445   -0.000000
  721    2.829100    0.170105    0.000000     -0.076833    0.000000      0.093105    0.000000
  721    2.829100    0.170105    0.000000     -0.076833    0.000000      0.093105    0.000000

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

    1    0.000001  -47.999837    0.000000
   31    0.000002  -47.999696    0.000000
   61    0.000003  -47.999434    0.000000
   91    0.000006  -47.998947    0.000000
  121    0.000012  -47.998039    0.000000
  151    0.000022  -47.996349    0.000000
  181    0.000041  -47.993201    0.000000
  211    0.000076  -47.987339    0.000000
  241    0.000141  -47.976419    0.000000
  271    0.000263  -47.956074    0.000000
  301    0.000488  -47.918142    0.000000
  331    0.000906  -47.847354    0.000000
  361    0.001682  -47.715057    0.000000
  391    0.003124  -47.467377    0.000000
  421    0.005800  -47.003593    0.000000
  451    0.010772  -46.141212    0.000000
  481    0.020003  -44.580309    0.000000
  511    0.037146  -41.923115    0.000000
  541    0.068982  -37.762991    0.000000
  571    0.128102  -31.825112   -0.000000
  601    0.237889  -24.341412   -0.000000
  631    0.441766  -16.251889   -0.000001
  661    0.820372   -8.373704   -0.000002
  691    1.523455   -2.401104   -0.000003
  721    2.829100    0.261850   -0.000000
  721    2.829100    0.261850   -0.000000
  

                   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 2.8291  1   4                     1    1   1
                                               1 Al     3 0.50
                                               2 Ti     4 0.02
                                               3 V      5 0.20
                                               4 Cr     6 0.28
     2   4   2     0    0    0 2.8925  1   3                     2    1   2
                                               5 Ti     4 0.47
                                               6 V      5 0.30
                                               7 Cr     6 0.23
   average                     2.8611          total    9.02

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



   number of atomic types  (NT):   7

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al      4   3  10   1   2.4883  2.8291   1  0.500   1
     2  Ti_1    4   4  18   1   2.4883  2.8291   1  0.020   1
     3  V_1     4   5  18   1   2.4883  2.8291   1  0.200   1
     4  Cr_1    4   6  18   1   2.4883  2.8291   1  0.280   1
     5  Ti_2    4   4  18   2   2.5441  2.8925   1  0.470   2
     6  V_2     4   5  18   2   2.5441  2.8925   1  0.300   2
     7  Cr_2    4   6  18   2   2.5441  2.8925   1  0.230   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     :   -0.033122
          E_max     :    1.069358
          Im(E)     :    0.010000
          E_Fermi   :    0.701865
  

 *******************************************************************************
                                   <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_eta1.0_concNaN.pot_new
          DOS       :  (10) AlTiVCr_eta1.0_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    -109.38648068    -0.99720451    -0.00000000
                -0.00000000  -109.38648068
   1   1s1/2  1/2  -1   1    -109.38648068     0.99720451     0.00000000
                 0.00000000  -109.38648068     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75092461    -0.99962129     0.00000001
                 0.00000001    -6.75092460
   1   2s1/2  1/2  -1   1      -6.75092461     0.99962129    -0.00000001
                -0.00000001    -6.75092461     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96165673    -0.99958051     0.00000001
                 0.00000001    -3.96165672
   1   2p3/2 -1/2  -2   1      -3.96165673    -0.33319350     0.00000000     0.00000001
                 0.00000000    -3.96165673
                 0.00000000    -3.96165673
                -0.00000000    -3.96165673
   1   2p1/2 -1/2   1   1      -3.99397523     0.33298196    -0.00000000     0.00000001
                -0.00000000    -3.99397523
                -0.00000000    -3.99397523
                 0.00000000    -3.99397523
   1   2p3/2  1/2  -2   1      -3.96165673     0.33319350    -0.00000000     0.00000001
                -0.00000000    -3.96165673
                 0.00000000    -3.96165673
                -0.00000000    -3.96165673
   1   2p1/2  1/2   1   1      -3.99397523    -0.33298196     0.00000000     0.00000001
                 0.00000000    -3.99397523
                -0.00000000    -3.99397523
                -0.00000000    -3.99397523
   1   2p3/2  3/2  -2   1      -3.96165673     0.99958051    -0.00000001
                -0.00000001    -3.96165674     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    -109.38648068      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648068       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092460       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092461        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165672        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165673        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397523        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165673         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397523         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165674         3543.492     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:  0.00000003

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.61308101    -0.99175391    -0.00000000
                -0.00000000  -355.61308101
   2   1s1/2  1/2  -1   1    -355.61308101     0.99175391     0.00000000
                 0.00000000  -355.61308100     0.00000000
   2   2s1/2 -1/2  -1   1     -38.12322511    -0.99856830    -0.00000006
                -0.00000006   -38.12322517
   2   2s1/2  1/2  -1   1     -38.12322511     0.99856830     0.00000006
                 0.00000006   -38.12322505     0.00000000
   2   2p3/2 -3/2  -2   1     -31.25612538    -0.99832684    -0.00000005
                -0.00000005   -31.25612543
   2   2p3/2 -1/2  -2   1     -31.25612538    -0.33277561    -0.00000002    -0.00000004
                -0.00000002   -31.25612540
                 0.00000000   -31.25612540
                 0.00000000   -31.25612540
   2   2p1/2 -1/2   1   1     -31.67912888     0.33192414     0.00000002    -0.00000004
                 0.00000002   -31.67912887
                -0.00000000   -31.67912887
                -0.00000000   -31.67912887
   2   2p3/2  1/2  -2   1     -31.25612538     0.33277561     0.00000002    -0.00000004
                 0.00000002   -31.25612537
                 0.00000000   -31.25612537
                -0.00000000   -31.25612537
   2   2p1/2  1/2   1   1     -31.67912888    -0.33192414    -0.00000002    -0.00000004
                -0.00000002   -31.67912890
                -0.00000000   -31.67912890
                 0.00000000   -31.67912890
   2   2p3/2  3/2  -2   1     -31.25612538     0.99832684     0.00000005
                 0.00000005   -31.25612534     0.00000000
   2   3s1/2 -1/2  -1   1      -3.36139914    -0.99970443    -0.00000017
                -0.00000017    -3.36139931
   2   3s1/2  1/2  -1   1      -3.36139914     0.99970443     0.00000017
                 0.00000017    -3.36139897     0.00000000
   2   3p3/2 -3/2  -2   1      -1.62975447    -0.99970132    -0.00000017
                -0.00000017    -1.62975464
   2   3p3/2 -1/2  -2   1      -1.62975447    -0.33323377    -0.00000006    -0.00000016
                -0.00000006    -1.62975453
                 0.00000000    -1.62975453
                 0.00000000    -1.62975453
   2   3p1/2 -1/2   1   1      -1.67782395     0.33308090     0.00000006    -0.00000016
                 0.00000006    -1.67782389
                -0.00000000    -1.67782389
                -0.00000000    -1.67782389
   2   3p3/2  1/2  -2   1      -1.62975447     0.33323377     0.00000006    -0.00000016
                 0.00000006    -1.62975441
                 0.00000000    -1.62975441
                -0.00000000    -1.62975441
   2   3p1/2  1/2   1   1      -1.67782395    -0.33308090    -0.00000006    -0.00000016
                -0.00000006    -1.67782401
                -0.00000000    -1.67782401
                 0.00000000    -1.67782401
   2   3p3/2  3/2  -2   1      -1.62975447     0.99970132     0.00000017
                 0.00000017    -1.62975430    -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308101     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308100      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322517      -154130.409    -0.999
   2   2s1/2  1/2  -1   1     -38.12322505       154130.409     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612543       -25846.611    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612540        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912887       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612537         8615.535     0.333
   2   2p1/2  1/2   1   2     -31.67912890        45068.355    -0.332
   2   2p3/2  3/2  -2   1     -31.25612534        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139931       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975464        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975453         -988.386    -0.333
   2   3p1/2 -1/2   1   5      -1.67782390        -5185.038     0.333
   2   3p3/2  1/2  -2   6      -1.62975441          988.375     0.333
   2   3p1/2  1/2   1   2      -1.67782401         5185.050    -0.333
   2   3p3/2  3/2  -2   2      -1.62975430         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.02534537    -0.99096564    -0.00000000
                -0.00000000  -392.02534538
   3   1s1/2  1/2  -1   1    -392.02534537     0.99096564     0.00000000
                 0.00000000  -392.02534537     0.00000000
   3   2s1/2 -1/2  -1   1     -42.98059272    -0.99840671    -0.00000032
                -0.00000032   -42.98059304
   3   2s1/2  1/2  -1   1     -42.98059272     0.99840671     0.00000032
                 0.00000032   -42.98059240     0.00000000
   3   2p3/2 -3/2  -2   1     -35.58467307    -0.99813538    -0.00000025
                -0.00000025   -35.58467332
   3   2p3/2 -1/2  -2   1     -35.58467307    -0.33271179    -0.00000008    -0.00000024
                -0.00000008   -35.58467315
                 0.00000000   -35.58467315
                 0.00000000   -35.58467315
   3   2p1/2 -1/2   1   1     -36.10496631     0.33176164     0.00000008    -0.00000024
                 0.00000008   -36.10496623
                -0.00000000   -36.10496623
                -0.00000000   -36.10496623
   3   2p3/2  1/2  -2   1     -35.58467307     0.33271179     0.00000008    -0.00000024
                 0.00000008   -35.58467299
                 0.00000000   -35.58467299
                -0.00000000   -35.58467299
   3   2p1/2  1/2   1   1     -36.10496631    -0.33176164    -0.00000008    -0.00000024
                -0.00000008   -36.10496639
                -0.00000000   -36.10496639
                 0.00000000   -36.10496639
   3   2p3/2  3/2  -2   1     -35.58467307     0.99813538     0.00000025
                 0.00000025   -35.58467282     0.00000000
   3   3s1/2 -1/2  -1   1      -3.92790471    -0.99966332    -0.00000083
                -0.00000083    -3.92790554
   3   3s1/2  1/2  -1   1      -3.92790471     0.99966332     0.00000083
                 0.00000083    -3.92790387     0.00000000
   3   3p3/2 -3/2  -2   1      -2.01052213    -0.99965545    -0.00000082
                -0.00000082    -2.01052294
   3   3p3/2 -1/2  -2   1      -2.01052213    -0.33321848    -0.00000027    -0.00000077
                -0.00000027    -2.01052240
                 0.00000000    -2.01052240
                 0.00000000    -2.01052240
   3   3p1/2 -1/2   1   1      -2.07193093     0.33304199     0.00000027    -0.00000077
                 0.00000027    -2.07193066
                -0.00000000    -2.07193066
                -0.00000000    -2.07193066
   3   3p3/2  1/2  -2   1      -2.01052213     0.33321848     0.00000027    -0.00000077
                 0.00000027    -2.01052185
                 0.00000000    -2.01052185
                -0.00000000    -2.01052185
   3   3p1/2  1/2   1   1      -2.07193093    -0.33304199    -0.00000027    -0.00000077
                -0.00000027    -2.07193121
                -0.00000000    -2.07193121
                 0.00000000    -2.07193121
   3   3p3/2  3/2  -2   1      -2.01052213     0.99965545     0.00000082
                 0.00000082    -2.01052131    -0.00000000

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534538     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534537      2023733.278     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059304      -180158.114    -0.998
   3   2s1/2  1/2  -1   2     -42.98059240       180158.118     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467332       -30276.149    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467316       -10092.058    -0.333
   3   2p1/2 -1/2   1   5     -36.10496623       -53013.561     0.332
   3   2p3/2  1/2  -2   2     -35.58467299        10092.042     0.333
   3   2p1/2  1/2   1   2     -36.10496639        53013.576    -0.332
   3   2p3/2  3/2  -2   1     -35.58467282        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790554       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790387        25384.340     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01052294        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052240        -1199.459    -0.333
   3   3p1/2 -1/2   1   5      -2.07193066        -6320.513     0.333
   3   3p3/2  1/2  -2   2      -2.01052185         1199.405     0.333
   3   3p1/2  1/2   1   2      -2.07193121         6320.567    -0.333
   3   3p3/2  3/2  -2   2      -2.01052131         3598.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.002
                                      (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    -430.20233201    -0.99014033    -0.00000000
                -0.00000000  -430.20233201
   4   1s1/2  1/2  -1   1    -430.20233201     0.99014033     0.00000000
                 0.00000000  -430.20233200     0.00000000
   4   2s1/2 -1/2  -1   1     -48.04798321    -0.99823631    -0.00000002
                -0.00000002   -48.04798323
   4   2s1/2  1/2  -1   1     -48.04798321     0.99823631     0.00000002
                 0.00000002   -48.04798318     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10258550    -0.99793365    -0.00000002
                -0.00000002   -40.10258552
   4   2p3/2 -1/2  -2   1     -40.10258550    -0.33264455    -0.00000001    -0.00000002
                -0.00000001   -40.10258550
                 0.00000000   -40.10258550
                 0.00000000   -40.10258550
   4   2p1/2 -1/2   1   1     -40.73617572     0.33159014     0.00000001    -0.00000002
                 0.00000001   -40.73617571
                -0.00000000   -40.73617571
                -0.00000000   -40.73617571
   4   2p3/2  1/2  -2   1     -40.10258550     0.33264455     0.00000001    -0.00000002
                 0.00000001   -40.10258549
                 0.00000000   -40.10258549
                -0.00000000   -40.10258549
   4   2p1/2  1/2   1   1     -40.73617572    -0.33159014    -0.00000001    -0.00000002
                -0.00000001   -40.73617572
                -0.00000000   -40.73617572
                 0.00000000   -40.73617572
   4   2p3/2  3/2  -2   1     -40.10258550     0.99793365     0.00000002
                 0.00000002   -40.10258548    -0.00000000
   4   3s1/2 -1/2  -1   1      -4.48771321    -0.99962135    -0.00000006
                -0.00000006    -4.48771327
   4   3s1/2  1/2  -1   1      -4.48771321     0.99962135     0.00000006
                 0.00000006    -4.48771315     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38081223    -0.99960908    -0.00000006
                -0.00000006    -2.38081229
   4   3p3/2 -1/2  -2   1      -2.38081223    -0.33320303    -0.00000002    -0.00000006
                -0.00000002    -2.38081225
                 0.00000000    -2.38081225
                 0.00000000    -2.38081225
   4   3p1/2 -1/2   1   1      -2.45750911     0.33300246     0.00000002    -0.00000006
                 0.00000002    -2.45750909
                -0.00000000    -2.45750909
                -0.00000000    -2.45750909
   4   3p3/2  1/2  -2   1      -2.38081223     0.33320303     0.00000002    -0.00000006
                 0.00000002    -2.38081220
                 0.00000000    -2.38081220
                -0.00000000    -2.38081220
   4   3p1/2  1/2   1   1      -2.45750911    -0.33300246    -0.00000002    -0.00000006
                -0.00000002    -2.45750913
                -0.00000000    -2.45750913
                 0.00000000    -2.45750913
   4   3p3/2  3/2  -2   1      -2.38081223     0.99960908     0.00000006
                 0.00000006    -2.38081216     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    -430.20233201     -2312158.831    -0.990
   4   1s1/2  1/2  -1   1    -430.20233200      2312158.831     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798323      -209108.703    -0.998
   4   2s1/2  1/2  -1   1     -48.04798318       209108.703     0.998
                                                      0.000    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258552       -35186.413    -0.998
   4   2p3/2 -1/2  -2   1     -40.10258550       -11728.804    -0.333
   4   2p1/2 -1/2   1   4     -40.73617571       -61882.886     0.332
   4   2p3/2  1/2  -2   1     -40.10258549        11728.804     0.333
   4   2p1/2  1/2   1   1     -40.73617572        61882.886    -0.332
   4   2p3/2  3/2  -2   1     -40.10258548        35186.413     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771327       -29938.265    -1.000
   4   3s1/2  1/2  -1   2      -4.48771315        29938.265     1.000
                                                      0.000    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081229        -4283.970    -1.000
   4   3p3/2 -1/2  -2   2      -2.38081225        -1427.990    -0.333
   4   3p1/2 -1/2   1   4      -2.45750909        -7561.582     0.333
   4   3p3/2  1/2  -2   2      -2.38081221         1427.990     0.333
   4   3p1/2  1/2   1   2      -2.45750914         7561.582    -0.333
   4   3p3/2  3/2  -2   2      -2.38081216         4283.970     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000016

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -355.65220200    -0.99175393    -0.00000000
                -0.00000000  -355.65220200
   5   1s1/2  1/2  -1   1    -355.65220200     0.99175393     0.00000000
                 0.00000000  -355.65220200     0.00000000
   5   2s1/2 -1/2  -1   1     -38.16530429    -0.99856831    -0.00000001
                -0.00000001   -38.16530430
   5   2s1/2  1/2  -1   1     -38.16530429     0.99856831     0.00000001
                 0.00000001   -38.16530428     0.00000000
   5   2p3/2 -3/2  -2   1     -31.29789202    -0.99832687    -0.00000001
                -0.00000001   -31.29789203
   5   2p3/2 -1/2  -2   1     -31.29789202    -0.33277562    -0.00000000    -0.00000001
                -0.00000000   -31.29789203
                 0.00000000   -31.29789203
                 0.00000000   -31.29789203
   5   2p1/2 -1/2   1   1     -31.72087921     0.33192417     0.00000000    -0.00000001
                 0.00000000   -31.72087921
                -0.00000000   -31.72087921
                -0.00000000   -31.72087921
   5   2p3/2  1/2  -2   1     -31.29789202     0.33277562     0.00000000    -0.00000001
                 0.00000000   -31.29789202
                 0.00000000   -31.29789202
                -0.00000000   -31.29789202
   5   2p1/2  1/2   1   1     -31.72087921    -0.33192417    -0.00000000    -0.00000001
                -0.00000000   -31.72087921
                -0.00000000   -31.72087921
                 0.00000000   -31.72087921
   5   2p3/2  3/2  -2   1     -31.29789202     0.99832687     0.00000001
                 0.00000001   -31.29789202    -0.00000000
   5   3s1/2 -1/2  -1   1      -3.39524435    -0.99970373    -0.00000005
                -0.00000005    -3.39524440
   5   3s1/2  1/2  -1   1      -3.39524435     0.99970373     0.00000005
                 0.00000005    -3.39524430     0.00000000
   5   3p3/2 -3/2  -2   1      -1.66110636    -0.99970016    -0.00000005
                -0.00000005    -1.66110642
   5   3p3/2 -1/2  -2   1      -1.66110636    -0.33323339    -0.00000002    -0.00000005
                -0.00000002    -1.66110638
                 0.00000000    -1.66110638
                 0.00000000    -1.66110638
   5   3p1/2 -1/2   1   1      -1.70940070     0.33308000     0.00000002    -0.00000005
                 0.00000002    -1.70940068
                -0.00000000    -1.70940068
                -0.00000000    -1.70940068
   5   3p3/2  1/2  -2   1      -1.66110636     0.33323339     0.00000002    -0.00000005
                 0.00000002    -1.66110635
                 0.00000000    -1.66110635
                -0.00000000    -1.66110635
   5   3p1/2  1/2   1   1      -1.70940070    -0.33308000    -0.00000002    -0.00000005
                -0.00000002    -1.70940072
                -0.00000000    -1.70940072
                 0.00000000    -1.70940072
   5   3p3/2  3/2  -2   1      -1.66110636     0.99970016     0.00000005
                 0.00000005    -1.66110631     0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220200      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530430      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530428       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789203       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789203        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087920       -45066.884     0.332
   5   2p3/2  1/2  -2   1     -31.29789202         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087921        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789202        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524440       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524430        21263.481     1.000
                                                     -0.000     0.000

   5   3p3/2 -3/2  -2  15      -1.66110642        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110638         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940068        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110635          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940072         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110631         2976.134     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000024

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -392.05972725    -0.99096564    -0.00000000
                -0.00000000  -392.05972725
   6   1s1/2  1/2  -1   1    -392.05972725     0.99096564     0.00000000
                 0.00000000  -392.05972724     0.00000000
   6   2s1/2 -1/2  -1   1     -43.01574402    -0.99840671     0.00000006
                 0.00000006   -43.01574397
   6   2s1/2  1/2  -1   1     -43.01574402     0.99840671    -0.00000006
                -0.00000006   -43.01574408     0.00000000
   6   2p3/2 -3/2  -2   1     -35.61972274    -0.99813538     0.00000004
                 0.00000004   -35.61972269
   6   2p3/2 -1/2  -2   1     -35.61972274    -0.33271179     0.00000001     0.00000004
                 0.00000001   -35.61972272
                 0.00000000   -35.61972272
                -0.00000000   -35.61972272
   6   2p1/2 -1/2   1   1     -36.14001192     0.33176164    -0.00000001     0.00000004
                -0.00000001   -36.14001193
                -0.00000000   -36.14001193
                 0.00000000   -36.14001193
   6   2p3/2  1/2  -2   1     -35.61972274     0.33271179    -0.00000001     0.00000004
                -0.00000001   -35.61972275
                 0.00000000   -35.61972275
                -0.00000000   -35.61972275
   6   2p1/2  1/2   1   1     -36.14001192    -0.33176164     0.00000001     0.00000004
                 0.00000001   -36.14001191
                -0.00000000   -36.14001191
                -0.00000000   -36.14001191
   6   2p3/2  3/2  -2   1     -35.61972274     0.99813538    -0.00000004
                -0.00000004   -35.61972278     0.00000000
   6   3s1/2 -1/2  -1   1      -3.95773890    -0.99966282     0.00000014
                 0.00000014    -3.95773876
   6   3s1/2  1/2  -1   1      -3.95773890     0.99966282    -0.00000014
                -0.00000014    -3.95773905     0.00000000
   6   3p3/2 -3/2  -2   1      -2.03866575    -0.99965459     0.00000014
                 0.00000014    -2.03866562
   6   3p3/2 -1/2  -2   1      -2.03866575    -0.33321820     0.00000005     0.00000013
                 0.00000005    -2.03866571
                 0.00000000    -2.03866571
                -0.00000000    -2.03866571
   6   3p1/2 -1/2   1   1      -2.10025056     0.33304132    -0.00000005     0.00000013
                -0.00000005    -2.10025060
                -0.00000000    -2.10025060
                 0.00000000    -2.10025060
   6   3p3/2  1/2  -2   1      -2.03866575     0.33321820    -0.00000005     0.00000013
                -0.00000005    -2.03866580
                 0.00000000    -2.03866580
                -0.00000000    -2.03866580
   6   3p1/2  1/2   1   1      -2.10025056    -0.33304132     0.00000005     0.00000013
                 0.00000005    -2.10025051
                -0.00000000    -2.10025051
                -0.00000000    -2.10025051
   6   3p3/2  3/2  -2   1      -2.03866575     0.99965459    -0.00000014
                -0.00000014    -2.03866589     0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972725     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972724      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574397      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574408       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972269       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972272       -10091.987    -0.333
   6   2p1/2 -1/2   1   5     -36.14001193       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972275        10091.990     0.333
   6   2p1/2  1/2   1   2     -36.14001190        53013.228    -0.332
   6   2p3/2  3/2  -2   1     -35.61972278        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773876       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773905        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866562        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866571        -1202.270    -0.333
   6   3p1/2 -1/2   1   5      -2.10025060        -6335.038     0.333
   6   3p3/2  1/2  -2   6      -2.03866580         1202.279     0.333
   6   3p1/2  1/2   1   2      -2.10025051         6335.029    -0.333
   6   3p3/2  3/2  -2   2      -2.03866589         3606.824     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -430.22299192    -0.99014031     0.00000000
                 0.00000000  -430.22299192
   7   1s1/2  1/2  -1   1    -430.22299192     0.99014031    -0.00000000
                -0.00000000  -430.22299192     0.00000000
   7   2s1/2 -1/2  -1   1     -48.06719205    -0.99823630     0.00000098
                 0.00000098   -48.06719107
   7   2s1/2  1/2  -1   1     -48.06719205     0.99823630    -0.00000098
                -0.00000098   -48.06719303     0.00000000
   7   2p3/2 -3/2  -2   1     -40.12190067    -0.99793363     0.00000077
                 0.00000077   -40.12189990
   7   2p3/2 -1/2  -2   1     -40.12190067    -0.33264454     0.00000026     0.00000071
                 0.00000026   -40.12190041
                 0.00000000   -40.12190041
                -0.00000000   -40.12190041
   7   2p1/2 -1/2   1   1     -40.75550126     0.33159013    -0.00000025     0.00000071
                -0.00000025   -40.75550151
                -0.00000000   -40.75550151
                 0.00000000   -40.75550151
   7   2p3/2  1/2  -2   1     -40.12190067     0.33264454    -0.00000026     0.00000071
                -0.00000026   -40.12190092
                 0.00000000   -40.12190092
                -0.00000000   -40.12190092
   7   2p1/2  1/2   1   1     -40.75550126    -0.33159013     0.00000025     0.00000071
                 0.00000025   -40.75550101
                -0.00000000   -40.75550101
                -0.00000000   -40.75550101
   7   2p3/2  3/2  -2   1     -40.12190067     0.99793363    -0.00000077
                -0.00000077   -40.12190143     0.00000000
   7   3s1/2 -1/2  -1   1      -4.50501808    -0.99962112     0.00000229
                 0.00000229    -4.50501579
   7   3s1/2  1/2  -1   1      -4.50501808     0.99962112    -0.00000229
                -0.00000229    -4.50502038     0.00000000
   7   3p3/2 -3/2  -2   1      -2.39721322    -0.99960862     0.00000223
                 0.00000223    -2.39721099
   7   3p3/2 -1/2  -2   1      -2.39721322    -0.33320287     0.00000074     0.00000211
                 0.00000074    -2.39721248
                 0.00000000    -2.39721248
                -0.00000000    -2.39721248
   7   3p1/2 -1/2   1   1      -2.47401227     0.33300211    -0.00000075     0.00000211
                -0.00000075    -2.47401302
                -0.00000000    -2.47401302
                 0.00000000    -2.47401302
   7   3p3/2  1/2  -2   1      -2.39721322     0.33320287    -0.00000074     0.00000211
                -0.00000074    -2.39721396
                 0.00000000    -2.39721396
                -0.00000000    -2.39721396
   7   3p1/2  1/2   1   1      -2.47401227    -0.33300211     0.00000075     0.00000211
                 0.00000075    -2.47401152
                -0.00000000    -2.47401152
                -0.00000000    -2.47401152
   7   3p3/2  3/2  -2   1      -2.39721322     0.99960862    -0.00000223
                -0.00000223    -2.39721545     0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299192     -2312162.897    -0.990
   7   1s1/2  1/2  -1   1    -430.22299192      2312162.897     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719107      -209110.582    -0.998
   7   2s1/2  1/2  -1   2     -48.06719303       209110.571     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189990       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190041       -11728.945    -0.333
   7   2p1/2 -1/2   1   5     -40.75550151       -61883.779     0.332
   7   2p3/2  1/2  -2   2     -40.12190092        11728.993     0.333
   7   2p1/2  1/2   1   2     -40.75550101        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190143        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501579       -29955.249    -1.000
   7   3s1/2  1/2  -1   2      -4.50502038        29955.254     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721099        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721248        -1429.454    -0.333
   7   3p1/2 -1/2   1   5      -2.47401302        -7569.415     0.333
   7   3p3/2  1/2  -2   2      -2.39721396         1429.594     0.333
   7   3p1/2  1/2   1   2      -2.47401152         7569.274    -0.333
   7   3p3/2  3/2  -2   2      -2.39721545         4288.571     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


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


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


     No. of displacements:           1
     mode to set dirs INIT_SVEC      0
     type-dependent  RMSU_SCALE      F
     Debye temperature:         406.40 [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      =     7
     NVT      =     7      NVTMAX  =     7
     NFT      =     7      NFTMAX  =     7
     NVFT     =     7      NVFTMAX =     7


 497 E= 1.0627 0.0100          IT=   1  Al      
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00975           0.00000          -0.00000           0.00001
 TOT  GF           4.41509           0.00000          -0.00000           0.00657
 -------------------------------------------------------------------------------

 497 E= 1.0627 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01635           0.00000           0.00000           0.00000
 TOT  GF           7.40090           0.00000           0.00000           0.00087
 -------------------------------------------------------------------------------

 497 E= 1.0627 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00983           0.00000           0.00000           0.00000
 TOT  GF           4.44960           0.00001           0.00000           0.00020
 -------------------------------------------------------------------------------

 497 E= 1.0627 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00757           0.00000           0.00000           0.00000
 TOT  GF           3.42497           0.00000           0.00000           0.00151
 -------------------------------------------------------------------------------

 497 E= 1.0627 0.0100          IT=   5  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01542           0.00000           0.00000           0.00000
 TOT  GF           6.97903           0.00000           0.00000           0.00078
 -------------------------------------------------------------------------------

 497 E= 1.0627 0.0100          IT=   6  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01113          -0.00000          -0.00000           0.00000
 TOT  GF           5.03943          -0.00000          -0.00000           0.00145
 -------------------------------------------------------------------------------

 497 E= 1.0627 0.0100          IT=   7  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00960          -0.00000          -0.00000           0.00001
 TOT  GF           4.34469          -0.00002          -0.00000           0.00640
 ===============================================================================

 498 E= 1.0649 0.0100          IT=   1  Al      
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01958           0.00000          -0.00000           0.00003
 TOT  GF           4.44830           0.00000          -0.00000           0.00682
 -------------------------------------------------------------------------------

 498 E= 1.0649 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03231           0.00000           0.00000           0.00000
 TOT  GF           7.22239           0.00000           0.00000           0.00090
 -------------------------------------------------------------------------------

 498 E= 1.0649 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01951           0.00000           0.00000           0.00000
 TOT  GF           4.37943           0.00001           0.00000           0.00023
 -------------------------------------------------------------------------------

 498 E= 1.0649 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01505           0.00000           0.00000           0.00001
 TOT  GF           3.38906           0.00000           0.00000           0.00156
 -------------------------------------------------------------------------------

 498 E= 1.0649 0.0100          IT=   5  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03062           0.00000           0.00000           0.00000
 TOT  GF           6.87911           0.00000           0.00000           0.00090
 -------------------------------------------------------------------------------

 498 E= 1.0649 0.0100          IT=   6  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02219           0.00000          -0.00000           0.00001
 TOT  GF           5.00616           0.00000          -0.00000           0.00161
 -------------------------------------------------------------------------------

 498 E= 1.0649 0.0100          IT=   7  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01917          -0.00000          -0.00000           0.00003
 TOT  GF           4.33143          -0.00002          -0.00000           0.00669
 ===============================================================================

 499 E= 1.0671 0.0100          IT=   1  Al      
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02949           0.00000          -0.00000           0.00005
 TOT  GF           4.48352           0.00000          -0.00000           0.00707
 -------------------------------------------------------------------------------

 499 E= 1.0671 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04788           0.00000           0.00000           0.00001
 TOT  GF           7.04956           0.00000           0.00000           0.00093
 -------------------------------------------------------------------------------

 499 E= 1.0671 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02903           0.00000           0.00000           0.00000
 TOT  GF           4.31158           0.00001           0.00000           0.00026
 -------------------------------------------------------------------------------

 499 E= 1.0671 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02247           0.00000           0.00000           0.00001
 TOT  GF           3.35439           0.00000           0.00000           0.00163
 -------------------------------------------------------------------------------

 499 E= 1.0671 0.0100          IT=   5  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04561           0.00000           0.00000           0.00001
 TOT  GF           6.78502           0.00000           0.00000           0.00103
 -------------------------------------------------------------------------------

 499 E= 1.0671 0.0100          IT=   6  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03319           0.00000          -0.00000           0.00001
 TOT  GF           4.97611           0.00000          -0.00000           0.00177
 -------------------------------------------------------------------------------

 499 E= 1.0671 0.0100          IT=   7  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02871          -0.00000          -0.00000           0.00004
 TOT  GF           4.32068          -0.00002          -0.00000           0.00699
 ===============================================================================

 500 E= 1.0694 0.0100   L= 0   IT=   1  Al        CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01085           0.00000          -0.00000           0.00005
 SUM               1.45443           0.00000          -0.00000           0.00001
 MJ= -1/2          0.72722          -0.72718           0.00003          -2.72796
 MJ=  1/2          0.72722           0.72718          -0.00003           2.72797

 500 E= 1.0694 0.0100   L= 1   IT=   1  Al        CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01549           0.00000          -0.00000          -0.00000
 SUM               2.00341           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.33207          -0.33206          -0.33203          -0.13288
 MJ= -1/2          0.66964           0.00185          -0.33571          -0.27508
 MJ=  1/2          0.66964          -0.00185           0.33571           0.27508
 MJ=  3/2          0.33207           0.33206           0.33203           0.13288

 500 E= 1.0694 0.0100   L= 2   IT=   1  Al        CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00745           0.00000           0.00000          -0.00000
 SUM               0.97290           0.00000           0.00000          -0.00000
 MJ= -5/2          0.09160          -0.09160          -0.18320          -0.00192
 MJ= -3/2          0.21299          -0.03163          -0.30366          -0.00624
 MJ= -1/2          0.18186           0.06108          -0.12146          -0.00258
 MJ=  1/2          0.18186          -0.06108           0.12146           0.00258
 MJ=  3/2          0.21299           0.03163           0.30366           0.00624
 MJ=  5/2          0.09160           0.09160           0.18320           0.00192

 500 E= 1.0694 0.0100   L= 3   IT=   1  Al        CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00069           0.00000           0.00000          -0.00000
 SUM               0.09002           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00718          -0.00718          -0.02155           0.00025
 MJ= -5/2          0.01211           0.00210          -0.03131           0.00015
 MJ= -3/2          0.01074          -0.00074          -0.01574           0.00015
 MJ= -1/2          0.01498          -0.00355          -0.00571           0.00007
 MJ=  1/2          0.01498           0.00355           0.00571          -0.00007
 MJ=  3/2          0.01074           0.00074           0.01574          -0.00015
 MJ=  5/2          0.01211          -0.00210           0.03131          -0.00015
 MJ=  7/2          0.00718           0.00718           0.02155          -0.00025

 500 E= 1.0694 0.0100          IT=   1  Al      
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03448           0.00000          -0.00000           0.00005
 TOT  GF           4.52077           0.00000          -0.00000           0.00730
 -------------------------------------------------------------------------------

 500 E= 1.0694 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               0.00169           0.00000          -0.00000           0.00001
 SUM               0.22007           0.00000          -0.00000           0.00000
 MJ= -1/2          0.11003          -0.11003           0.00001          -0.60602
 MJ=  1/2          0.11003           0.11003          -0.00001           0.60602

 500 E= 1.0694 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               0.00731          -0.00000          -0.00000          -0.00000
 SUM               0.93849          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.15602          -0.15601          -0.15599          -0.16014
 MJ= -1/2          0.31323           0.00041          -0.15679          -0.33074
 MJ=  1/2          0.31323          -0.00041           0.15679           0.33074
 MJ=  3/2          0.15602           0.15601           0.15599           0.16014

 500 E= 1.0694 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               0.04567           0.00000           0.00000           0.00000
 SUM               5.61685           0.00000           0.00000           0.00000
 MJ= -5/2          0.53374          -0.53372          -1.06714          -0.30179
 MJ= -3/2          1.22405          -0.18497          -1.74310          -0.66274
 MJ= -1/2          1.05063           0.34794          -0.69915          -0.23275
 MJ=  1/2          1.05064          -0.34794           0.69915           0.23275
 MJ=  3/2          1.22405           0.18497           1.74310           0.66274
 MJ=  5/2          0.53374           0.53372           1.06714           0.30179

 500 E= 1.0694 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               0.00082           0.00000           0.00000          -0.00000
 SUM               0.10705           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00868          -0.00868          -0.02605           0.00020
 MJ= -5/2          0.01422           0.00302          -0.03705           0.00002
 MJ= -3/2          0.01242          -0.00124          -0.01801           0.00010
 MJ= -1/2          0.01820          -0.00464          -0.00678           0.00005
 MJ=  1/2          0.01820           0.00464           0.00678          -0.00005
 MJ=  3/2          0.01242           0.00124           0.01801          -0.00010
 MJ=  5/2          0.01422          -0.00302           0.03705          -0.00002
 MJ=  7/2          0.00868           0.00868           0.02605          -0.00020

 500 E= 1.0694 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05549           0.00000           0.00000           0.00001
 TOT  GF           6.88246           0.00000           0.00000           0.00097
 -------------------------------------------------------------------------------

 500 E= 1.0694 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               0.00194           0.00000          -0.00000           0.00000
 SUM               0.25423           0.00000          -0.00000           0.00000
 MJ= -1/2          0.12711          -0.12711           0.00001          -0.71154
 MJ=  1/2          0.12711           0.12711          -0.00001           0.71154

 500 E= 1.0694 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               0.00780          -0.00000          -0.00000          -0.00000
 SUM               1.00186          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.16636          -0.16636          -0.16633          -0.15788
 MJ= -1/2          0.33457           0.00063          -0.16757          -0.32820
 MJ=  1/2          0.33457          -0.00063           0.16757           0.32820
 MJ=  3/2          0.16636           0.16636           0.16633           0.15788

 500 E= 1.0694 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               0.02320           0.00000           0.00000           0.00000
 SUM               2.88862           0.00001           0.00000           0.00000
 MJ= -5/2          0.27436          -0.27435          -0.54851          -0.20691
 MJ= -3/2          0.63209          -0.10045          -0.89759          -0.45541
 MJ= -1/2          0.53786           0.18549          -0.36158          -0.16009
 MJ=  1/2          0.53786          -0.18548           0.36158           0.16008
 MJ=  3/2          0.63209           0.10046           0.89759           0.45541
 MJ=  5/2          0.27437           0.27435           0.54851           0.20691

 500 E= 1.0694 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               0.00078           0.00000           0.00000          -0.00000
 SUM               0.10135           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00821          -0.00821          -0.02462           0.00021
 MJ= -5/2          0.01348           0.00281          -0.03509           0.00005
 MJ= -3/2          0.01180          -0.00114          -0.01713           0.00011
 MJ= -1/2          0.01719          -0.00435          -0.00642           0.00005
 MJ=  1/2          0.01719           0.00435           0.00642          -0.00005
 MJ=  3/2          0.01180           0.00114           0.01713          -0.00011
 MJ=  5/2          0.01348          -0.00281           0.03509          -0.00005
 MJ=  7/2          0.00821           0.00821           0.02462          -0.00021

 500 E= 1.0694 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03372           0.00000           0.00000           0.00000
 TOT  GF           4.24606           0.00001           0.00000           0.00029
 -------------------------------------------------------------------------------

 500 E= 1.0694 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               0.00222           0.00000          -0.00000           0.00001
 SUM               0.29030           0.00000          -0.00000           0.00000
 MJ= -1/2          0.14515          -0.14514           0.00001          -0.83505
 MJ=  1/2          0.14515           0.14514          -0.00001           0.83505

 500 E= 1.0694 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               0.00823          -0.00000          -0.00000          -0.00000
 SUM               1.05729          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17540          -0.17540          -0.17537          -0.15715
 MJ= -1/2          0.35324           0.00082          -0.17701          -0.32864
 MJ=  1/2          0.35324          -0.00082           0.17701           0.32864
 MJ=  3/2          0.17540           0.17540           0.17537           0.15715

 500 E= 1.0694 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               0.01495           0.00000           0.00000           0.00000
 SUM               1.87720           0.00000           0.00000           0.00000
 MJ= -5/2          0.17876          -0.17875          -0.35736          -0.16687
 MJ= -3/2          0.41033          -0.06509          -0.58271          -0.36591
 MJ= -1/2          0.34951           0.11850          -0.23394          -0.12851
 MJ=  1/2          0.34951          -0.11850           0.23394           0.12851
 MJ=  3/2          0.41033           0.06509           0.58271           0.36591
 MJ=  5/2          0.17876           0.17875           0.35736           0.16687

 500 E= 1.0694 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               0.00074           0.00000           0.00000          -0.00000
 SUM               0.09621           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00778          -0.00778          -0.02334           0.00022
 MJ= -5/2          0.01281           0.00263          -0.03333           0.00007
 MJ= -3/2          0.01123          -0.00106          -0.01631           0.00012
 MJ= -1/2          0.01629          -0.00409          -0.00610           0.00006
 MJ=  1/2          0.01629           0.00409           0.00610          -0.00006
 MJ=  3/2          0.01123           0.00106           0.01631          -0.00012
 MJ=  5/2          0.01281          -0.00263           0.03333          -0.00007
 MJ=  7/2          0.00778           0.00778           0.02334          -0.00022

 500 E= 1.0694 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02613           0.00000           0.00000           0.00001
 TOT  GF           3.32100           0.00000           0.00000           0.00170
 -------------------------------------------------------------------------------

 500 E= 1.0694 0.0100   L= 0   IT=   5  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00256           0.00000          -0.00000           0.00001
 SUM               0.33168           0.00000          -0.00000           0.00000
 MJ= -1/2          0.16584          -0.16583           0.00001          -0.87006
 MJ=  1/2          0.16584           0.16583          -0.00001           0.87007

 500 E= 1.0694 0.0100   L= 1   IT=   5  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00864          -0.00000           0.00000           0.00000
 SUM               1.11271          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18437          -0.18437          -0.18434          -0.17377
 MJ= -1/2          0.37198           0.00109          -0.18651          -0.36210
 MJ=  1/2          0.37198          -0.00109           0.18651           0.36210
 MJ=  3/2          0.18437           0.18437           0.18434           0.17377

 500 E= 1.0694 0.0100   L= 2   IT=   5  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.03952           0.00000           0.00000           0.00000
 SUM               4.95237           0.00000           0.00000           0.00000
 MJ= -5/2          0.51495          -0.51493          -1.02955          -0.30318
 MJ= -3/2          0.94434           0.06099          -1.44660          -0.57171
 MJ= -1/2          1.01690          -0.13626          -0.44018          -0.18696
 MJ=  1/2          1.01690           0.13626           0.44018           0.18696
 MJ=  3/2          0.94434          -0.06098           1.44660           0.57171
 MJ=  5/2          0.51495           0.51493           1.02956           0.30318

 500 E= 1.0694 0.0100   L= 3   IT=   5  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00229           0.00000          -0.00000          -0.00000
 SUM               0.30004           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01819          -0.01819          -0.05457           0.00011
 MJ= -5/2          0.04880          -0.01277          -0.11562          -0.00059
 MJ= -3/2          0.04473           0.01675          -0.07546          -0.00067
 MJ= -1/2          0.03830          -0.01007          -0.01411           0.00000
 MJ=  1/2          0.03830           0.01007           0.01411          -0.00000
 MJ=  3/2          0.04473          -0.01675           0.07546           0.00067
 MJ=  5/2          0.04880           0.01277           0.11562           0.00059
 MJ=  7/2          0.01819           0.01819           0.05457          -0.00011

 500 E= 1.0694 0.0100          IT=   5  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05301           0.00000           0.00000           0.00001
 TOT  GF           6.69681           0.00000           0.00000           0.00117
 -------------------------------------------------------------------------------

 500 E= 1.0694 0.0100   L= 0   IT=   6  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00293           0.00000          -0.00000           0.00001
 SUM               0.38131           0.00000          -0.00000           0.00000
 MJ= -1/2          0.19066          -0.19065           0.00001          -1.02452
 MJ=  1/2          0.19066           0.19065          -0.00001           1.02452

 500 E= 1.0694 0.0100   L= 1   IT=   6  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00925          -0.00000           0.00000           0.00000
 SUM               1.19186          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19733          -0.19732          -0.19730          -0.17327
 MJ= -1/2          0.39860           0.00133          -0.19994          -0.36312
 MJ=  1/2          0.39860          -0.00133           0.19994           0.36312
 MJ=  3/2          0.19733           0.19732           0.19730           0.17327

 500 E= 1.0694 0.0100   L= 2   IT=   6  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.02431           0.00000          -0.00000          -0.00000
 SUM               3.09330           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.31049          -0.31048          -0.62073          -0.24021
 MJ= -3/2          0.62518          -0.02227          -0.92632          -0.48127
 MJ= -1/2          0.61098           0.03269          -0.32173          -0.16262
 MJ=  1/2          0.61098          -0.03269           0.32173           0.16262
 MJ=  3/2          0.62518           0.02227           0.92632           0.48127
 MJ=  5/2          0.31049           0.31048           0.62073           0.24021

 500 E= 1.0694 0.0100   L= 3   IT=   6  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00216           0.00000          -0.00000          -0.00000
 SUM               0.28292           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01721          -0.01721          -0.05163           0.00013
 MJ= -5/2          0.04594          -0.01184          -0.10891          -0.00051
 MJ= -3/2          0.04208           0.01561          -0.07092          -0.00060
 MJ= -1/2          0.03623          -0.00952          -0.01335           0.00001
 MJ=  1/2          0.03623           0.00952           0.01335          -0.00001
 MJ=  3/2          0.04208          -0.01561           0.07092           0.00060
 MJ=  5/2          0.04594           0.01184           0.10891           0.00051
 MJ=  7/2          0.01721           0.01721           0.05163          -0.00013

 500 E= 1.0694 0.0100          IT=   6  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03866           0.00000          -0.00000           0.00001
 TOT  GF           4.94939           0.00000          -0.00000           0.00195
 -------------------------------------------------------------------------------

 500 E= 1.0694 0.0100   L= 0   IT=   7  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00330           0.00000          -0.00000           0.00005
 SUM               0.43015           0.00000          -0.00000           0.00001
 MJ= -1/2          0.21507          -0.21506           0.00001          -1.19117
 MJ=  1/2          0.21507           0.21506          -0.00001           1.19117

 500 E= 1.0694 0.0100   L= 1   IT=   7  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00973           0.00000          -0.00000          -0.00000
 SUM               1.25297           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20730          -0.20730          -0.20727          -0.17266
 MJ= -1/2          0.41918           0.00154          -0.21033          -0.36377
 MJ=  1/2          0.41918          -0.00154           0.21033           0.36377
 MJ=  3/2          0.20730           0.20730           0.20727           0.17266

 500 E= 1.0694 0.0100   L= 2   IT=   7  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01842          -0.00000          -0.00000          -0.00000
 SUM               2.36296          -0.00002          -0.00000          -0.00000
 MJ= -5/2          0.23335          -0.23334          -0.46648          -0.21929
 MJ= -3/2          0.49017          -0.03875          -0.71560          -0.45129
 MJ= -1/2          0.45796           0.06665          -0.26222          -0.15467
 MJ=  1/2          0.45796          -0.06665           0.26222           0.15467
 MJ=  3/2          0.49017           0.03874           0.71560           0.45129
 MJ=  5/2          0.23334           0.23333           0.46647           0.21929

 500 E= 1.0694 0.0100   L= 3   IT=   7  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00203           0.00000           0.00000          -0.00000
 SUM               0.26648           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01626          -0.01626          -0.04878           0.00015
 MJ= -5/2          0.04319          -0.01098          -0.10248          -0.00044
 MJ= -3/2          0.03956           0.01454          -0.06660          -0.00054
 MJ= -1/2          0.03423          -0.00899          -0.01262           0.00002
 MJ=  1/2          0.03423           0.00899           0.01262          -0.00002
 MJ=  3/2          0.03956          -0.01454           0.06660           0.00054
 MJ=  5/2          0.04319           0.01098           0.10248           0.00044
 MJ=  7/2          0.01626           0.01626           0.04878          -0.00015

 500 E= 1.0694 0.0100          IT=   7  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03348          -0.00000          -0.00000           0.00005
 TOT  GF           4.31255          -0.00001          -0.00000           0.00732
 -------------------------------------------------------------------------------
 TOT DOS           9.80133
     INT           0.07662           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    207.223 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        207.687 sec
                         WALL       207.869 sec

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

          program stopped regularly via STOP_REGULAR

