 

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


          programm execution  on    15/12/2025    at   12:09:34

          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  2.49656860168756  2.83863949987114
                    2  2.53582483863805  2.88327448596711


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.45681   2.49657    721   2.83864   0.020637271
           2    714   2.49506   2.53582    721   2.88327   0.020658941

          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    -45.999013    0.000000
  121    0.000012  -25.999198    0.000000    -43.998280    0.000000    -45.998165    0.000000
  151    0.000022  -25.998510    0.000000    -43.996801    0.000000    -45.996585    0.000000
  181    0.000041  -25.997231    0.000000    -43.994050    0.000000    -45.993647    0.000000
  211    0.000076  -25.994854    0.000000    -43.988930    0.000000    -45.988180    0.000000
  241    0.000142  -25.990434    0.000000    -43.979405    0.000000    -45.978007    0.000000
  271    0.000263  -25.982217    0.000000    -43.961675    0.000000    -45.959068    0.000000
  301    0.000488  -25.966930    0.000000    -43.928656    0.000000    -45.923792    0.000000
  331    0.000907  -25.938473    0.000000    -43.867103    0.000000    -45.858024    0.000000
  361    0.001685  -25.885426    0.000000    -43.752194    0.000000    -45.735226    0.000000
  391    0.003129  -25.786346    0.000000    -43.537280    0.000000    -45.505536    0.000000
  421    0.005812  -25.600826    0.000000    -43.135012    0.000000    -45.075682    0.000000
  451    0.010794  -25.253106    0.000000    -42.385966    0.000000    -44.276031    0.000000
  481    0.020048  -24.606056    0.000000    -41.023032    0.000000    -42.824818    0.000000
  511    0.037235  -23.438778    0.000000    -38.680631    0.000000    -40.341739   -0.000000
  541    0.069156  -21.483652    0.000000    -34.984725    0.000000    -36.437658   -0.000000
  571    0.128444  -18.531271    0.000000    -29.661764    0.000000    -30.835909    0.000000
  601    0.238557  -14.484534    0.000000    -22.893074    0.000000    -23.736337    0.000000
  631    0.443069   -9.649237    0.000000    -15.628966    0.000000    -16.082238    0.000001
  661    0.822908   -5.204011   -0.000000     -8.619182    0.000000     -8.634503    0.000002
  691    1.528378   -1.832233    0.000000     -2.831618    0.000001     -2.685030    0.000002
  721    2.838639    0.048676   -0.000000     -0.149732    0.000000      0.021320    0.000001
  721    2.838639    0.048676   -0.000000     -0.149732    0.000000      0.021320    0.000001

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

    1    0.000001  -47.999837    0.000000    -25.999933    0.000000    -43.999856    0.000000
   31    0.000002  -47.999697    0.000000    -25.999875   -0.000000    -43.999733    0.000000
   61    0.000003  -47.999435   -0.000000    -25.999768   -0.000000    -43.999502    0.000000
   91    0.000006  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074    0.000000
  121    0.000012  -47.998045   -0.000000    -25.999197   -0.000000    -43.998276    0.000000
  151    0.000022  -47.996363   -0.000000    -25.998506   -0.000000    -43.996791    0.000000
  181    0.000041  -47.993232   -0.000000    -25.997221   -0.000000    -43.994027    0.000000
  211    0.000076  -47.987407   -0.000000    -25.994832   -0.000000    -43.988882    0.000000
  241    0.000142  -47.976564   -0.000000    -25.990388   -0.000000    -43.979301    0.000000
  271    0.000263  -47.956378   -0.000000    -25.982119   -0.000000    -43.961456    0.000000
  301    0.000488  -47.918773   -0.000000    -25.966726   -0.000000    -43.928200    0.000000
  331    0.000907  -47.848653   -0.000000    -25.938051   -0.000000    -43.866167    0.000000
  361    0.001685  -47.717709   -0.000000    -25.884565   -0.000000    -43.750280    0.000000
  391    0.003129  -47.472762   -0.000000    -25.784594   -0.000000    -43.533393    0.000000
  421    0.005812  -47.014444   -0.000000    -25.597276   -0.000000    -43.127167    0.000000
  451    0.010794  -46.162680   -0.000000    -25.245962   -0.000000    -42.370388    0.000000
  481    0.020048  -44.620895   -0.000000    -24.591962   -0.000000    -40.993363    0.000000
  511    0.037235  -41.993818   -0.000000    -23.412441   -0.000000    -38.628496    0.000000
  541    0.069156  -37.875758   -0.000000    -21.439253   -0.000000    -34.901289    0.000000
  571    0.128444  -31.985569    0.000000    -18.463987    0.000000    -29.542702    0.000000
  601    0.238557  -24.537225    0.000000    -14.394699   -0.000000    -22.747934    0.000000
  631    0.443069  -16.460477    0.000001     -9.548547   -0.000000    -15.480108    0.000000
  661    0.822908   -8.565909    0.000003     -5.128130   -0.000000     -8.483952    0.000000
  691    1.528378   -2.519001    0.000004     -1.767097    0.000000     -2.739852    0.000000
  721    2.838639    0.184669    0.000001      0.114279    0.000001     -0.089158    0.000001
  721    2.838639    0.184669    0.000001      0.114279    0.000001     -0.089158    0.000001

          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    -47.998947    0.000000
  121    0.000012  -45.998160    0.000000    -47.998040    0.000000
  151    0.000022  -45.996575    0.000000    -47.996351    0.000000
  181    0.000041  -45.993623    0.000000    -47.993206    0.000000
  211    0.000076  -45.988128    0.000000    -47.987350    0.000000
  241    0.000142  -45.977895    0.000000    -47.976444    0.000000
  271    0.000263  -45.958833    0.000000    -47.956125    0.000000
  301    0.000488  -45.923304    0.000000    -47.918249    0.000000
  331    0.000907  -45.857021    0.000000    -47.847575    0.000000
  361    0.001685  -45.733176    0.000000    -47.715507    0.000000
  391    0.003129  -45.501372    0.000000    -47.468292    0.000000
  421    0.005812  -45.067284    0.000000    -47.005437    0.000000
  451    0.010794  -44.259384    0.000000    -46.144861    0.000000
  481    0.020048  -42.793231    0.000000    -44.587206    0.000000
  511    0.037235  -40.286490    0.000000    -41.935123    0.000000
  541    0.069156  -36.349434    0.000000    -37.782132    0.000000
  571    0.128444  -30.710359    0.000000    -31.852313   -0.000000
  601    0.238557  -23.583585   -0.000000    -24.374525   -0.000000
  631    0.443069  -15.922735   -0.000000    -16.287060   -0.000004
  661    0.822908   -8.488660   -0.000000     -8.405814   -0.000008
  691    1.528378   -2.592750   -0.000000     -2.420161   -0.000010
  721    2.838639    0.081857    0.000001      0.250516   -0.000001
  721    2.838639    0.081857    0.000001      0.250516   -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 2.8386  1   4                     1    1   1
                                               1 Al     3 0.42
                                               2 Ti     4 0.09
                                               3 V      5 0.21
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8833  1   4                     2    1   2
                                               5 Al     3 0.07
                                               6 Ti     4 0.41
                                               7 V      5 0.29
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4966  2.8386   1  0.425   1
     2  Ti_1    4   4  18   1   2.4966  2.8386   1  0.094   1
     3  V_1     4   5  18   1   2.4966  2.8386   1  0.213   1
     4  Cr_1    4   6  18   1   2.4966  2.8386   1  0.268   1
     5  Al_2    4   3  10   2   2.5358  2.8833   1  0.075   2
     6  Ti_2    4   4  18   2   2.5358  2.8833   1  0.406   2
     7  V_2     4   5  18   2   2.5358  2.8833   1  0.287   2
     8  Cr_2    4   6  18   2   2.5358  2.8833   1  0.232   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     :   -0.035782
          E_max     :    1.066697
          Im(E)     :    0.010000
          E_Fermi   :    0.699204
  

 *******************************************************************************
                                   <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_eta0.7.pot_new
          DOS       :  (10) AlTiVCr_eta0.7_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    -109.38823200    -0.99720450    -0.00000001
                -0.00000001  -109.38823201
   1   1s1/2  1/2  -1   1    -109.38823200     0.99720450     0.00000001
                 0.00000001  -109.38823199     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75162270    -0.99962125    -0.00000001
                -0.00000001    -6.75162271
   1   2s1/2  1/2  -1   1      -6.75162270     0.99962125     0.00000001
                 0.00000001    -6.75162268     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96238413    -0.99958045    -0.00000002
                -0.00000002    -3.96238415
   1   2p3/2 -1/2  -2   1      -3.96238413    -0.33319348    -0.00000001    -0.00000001
                -0.00000001    -3.96238414
                 0.00000000    -3.96238414
                 0.00000000    -3.96238414
   1   2p1/2 -1/2   1   1      -3.99470787     0.33298191     0.00000001    -0.00000001
                 0.00000001    -3.99470787
                -0.00000000    -3.99470787
                -0.00000000    -3.99470787
   1   2p3/2  1/2  -2   1      -3.96238413     0.33319348     0.00000001    -0.00000001
                 0.00000001    -3.96238413
                 0.00000000    -3.96238413
            ******************************
   1   2p1/2  1/2   1   1      -3.99470787    -0.33298191    -0.00000001    -0.00000001
                -0.00000001    -3.99470788
                -0.00000000    -3.99470788
                 0.00000000    -3.99470788
   1   2p3/2  3/2  -2   1      -3.96238413     0.99958045     0.00000002
                 0.00000002    -3.96238412     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    -109.38823201      -345271.653    -0.997
   1   1s1/2  1/2  -1   1    -109.38823199       345271.653     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75162271       -23337.709    -1.000
   1   2s1/2  1/2  -1   1      -6.75162268        23337.709     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96238415        -3544.024    -1.000
   1   2p3/2 -1/2  -2   3      -3.96238414        -1181.342    -0.333
   1   2p1/2 -1/2   1   6      -3.99470786        -6005.434     0.333
   1   2p3/2  1/2  -2   2      -3.96238413         1181.340     0.333
   1   2p1/2  1/2   1   2      -3.99470788         6005.436    -0.333
   1   2p3/2  3/2  -2   1      -3.96238412         3544.024     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    -355.62256388    -0.99175392    -0.00000000
                -0.00000000  -355.62256389
   2   1s1/2  1/2  -1   1    -355.62256388     0.99175392     0.00000000
                 0.00000000  -355.62256388     0.00000000
   2   2s1/2 -1/2  -1   1     -38.13320870    -0.99856830    -0.00000013
                -0.00000013   -38.13320883
   2   2s1/2  1/2  -1   1     -38.13320870     0.99856830     0.00000013
                 0.00000013   -38.13320858     0.00000000
   2   2p3/2 -3/2  -2   1     -31.26605393    -0.99832685    -0.00000010
                -0.00000010   -31.26605403
   2   2p3/2 -1/2  -2   1     -31.26605393    -0.33277562    -0.00000003    -0.00000009
                -0.00000003   -31.26605396
                 0.00000000   -31.26605396
                 0.00000000   -31.26605396
   2   2p1/2 -1/2   1   1     -31.68905410     0.33192415     0.00000003    -0.00000009
                 0.00000003   -31.68905406
                -0.00000000   -31.68905406
                -0.00000000   -31.68905406
   2   2p3/2  1/2  -2   1     -31.26605393     0.33277562     0.00000003    -0.00000009
                 0.00000003   -31.26605390
                 0.00000000   -31.26605390
            ******************************
   2   2p1/2  1/2   1   1     -31.68905410    -0.33192415    -0.00000003    -0.00000009
                -0.00000003   -31.68905413
                -0.00000000   -31.68905413
                 0.00000000   -31.68905413
   2   2p3/2  3/2  -2   1     -31.26605393     0.99832685     0.00000010
                 0.00000010   -31.26605383     0.00000000
   2   3s1/2 -1/2  -1   1      -3.37049673    -0.99970433    -0.00000037
                -0.00000037    -3.37049709
   2   3s1/2  1/2  -1   1      -3.37049673     0.99970433     0.00000037
                 0.00000037    -3.37049636     0.00000000
   2   3p3/2 -3/2  -2   1      -1.63847530    -0.99970115    -0.00000036
                -0.00000036    -1.63847566
   2   3p3/2 -1/2  -2   1      -1.63847530    -0.33323372    -0.00000012    -0.00000034
                -0.00000012    -1.63847542
                 0.00000000    -1.63847542
                 0.00000000    -1.63847542
   2   3p1/2 -1/2   1   1      -1.68657799     0.33308078     0.00000012    -0.00000034
                 0.00000012    -1.68657787
                -0.00000000    -1.68657787
                -0.00000000    -1.68657787
   2   3p3/2  1/2  -2   1      -1.63847530     0.33323372     0.00000012    -0.00000034
                 0.00000012    -1.63847518
                 0.00000000    -1.63847518
            ******************************
   2   3p1/2  1/2   1   1      -1.68657799    -0.33308078    -0.00000012    -0.00000034
                -0.00000012    -1.68657811
                -0.00000000    -1.68657811
                 0.00000000    -1.68657811
   2   3p3/2  3/2  -2   1      -1.63847530     0.99970115     0.00000036
                 0.00000036    -1.63847494    -0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62256389     -1761355.433    -0.992
   2   1s1/2  1/2  -1   1    -355.62256388      1761355.433     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13320883      -154129.806    -0.999
   2   2s1/2  1/2  -1   1     -38.13320858       154129.807     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26605403       -25846.435    -0.998
   2   2p3/2 -1/2  -2   3     -31.26605396        -8615.482    -0.333
   2   2p1/2 -1/2   1   5     -31.68905406       -45068.041     0.332
   2   2p3/2  1/2  -2   2     -31.26605390         8615.475     0.333
   2   2p1/2  1/2   1   2     -31.68905413        45068.048    -0.332
   2   2p3/2  3/2  -2   1     -31.26605383        25846.435     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37049709       -21222.663    -1.000
   2   3s1/2  1/2  -1   2      -3.37049636        21222.663     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63847566        -2966.694    -1.000
   2   3p3/2 -1/2  -2   3      -1.63847542         -988.910    -0.333
   2   3p1/2 -1/2   1   5      -1.68657787        -5187.665     0.333
   2   3p3/2  1/2  -2   2      -1.63847518          988.885     0.333
   2   3p1/2  1/2   1   2      -1.68657811         5187.690    -0.333
   2   3p3/2  3/2  -2   2      -1.63847494         2966.694     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:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.03152451    -0.99096564    -0.00000001
                -0.00000001  -392.03152451
   3   1s1/2  1/2  -1   1    -392.03152451     0.99096564     0.00000001
                 0.00000001  -392.03152450     0.00000000
   3   2s1/2 -1/2  -1   1     -42.98689065    -0.99840671    -0.00000063
                -0.00000063   -42.98689128
   3   2s1/2  1/2  -1   1     -42.98689065     0.99840671     0.00000063
                 0.00000063   -42.98689002     0.00000000
   3   2p3/2 -3/2  -2   1     -35.59095385    -0.99813538    -0.00000050
                -0.00000050   -35.59095435
   3   2p3/2 -1/2  -2   1     -35.59095385    -0.33271179    -0.00000017    -0.00000046
                -0.00000017   -35.59095402
                 0.00000000   -35.59095402
                 0.00000000   -35.59095402
   3   2p1/2 -1/2   1   1     -36.11124612     0.33176164     0.00000016    -0.00000046
                 0.00000016   -36.11124596
                -0.00000000   -36.11124596
                -0.00000000   -36.11124596
   3   2p3/2  1/2  -2   1     -35.59095385     0.33271179     0.00000017    -0.00000046
                 0.00000017   -35.59095368
                 0.00000000   -35.59095368
            ******************************
   3   2p1/2  1/2   1   1     -36.11124612    -0.33176164    -0.00000016    -0.00000046
                -0.00000016   -36.11124628
                -0.00000000   -36.11124628
                 0.00000000   -36.11124628
   3   2p3/2  3/2  -2   1     -35.59095385     0.99813538     0.00000050
                 0.00000050   -35.59095335     0.00000000
   3   3s1/2 -1/2  -1   1      -3.93366168    -0.99966325    -0.00000164
                -0.00000164    -3.93366332
   3   3s1/2  1/2  -1   1      -3.93366168     0.99966325     0.00000164
                 0.00000164    -3.93366004     0.00000000
   3   3p3/2 -3/2  -2   1      -2.01604681    -0.99965534    -0.00000161
                -0.00000161    -2.01604842
   3   3p3/2 -1/2  -2   1      -2.01604681    -0.33321845    -0.00000054    -0.00000152
                -0.00000054    -2.01604735
                 0.00000000    -2.01604735
                 0.00000000    -2.01604735
   3   3p1/2 -1/2   1   1      -2.07747919     0.33304191     0.00000054    -0.00000152
                 0.00000054    -2.07747865
                -0.00000000    -2.07747865
                -0.00000000    -2.07747865
   3   3p3/2  1/2  -2   1      -2.01604681     0.33321845     0.00000054    -0.00000152
                 0.00000054    -2.01604627
                 0.00000000    -2.01604627
            ******************************
   3   3p1/2  1/2   1   1      -2.07747919    -0.33304191    -0.00000054    -0.00000152
                -0.00000054    -2.07747973
                -0.00000000    -2.07747973
                 0.00000000    -2.07747973
   3   3p3/2  3/2  -2   1      -2.01604681     0.99965534     0.00000161
                 0.00000161    -2.01604520     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    -392.03152451     -2023733.304    -0.991
   3   1s1/2  1/2  -1   1    -392.03152450      2023733.305     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98689128      -180157.955    -0.998
   3   2s1/2  1/2  -1   2     -42.98689002       180157.962     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.59095435       -30276.100    -0.998
   3   2p3/2 -1/2  -2   3     -35.59095402       -10092.050    -0.333
   3   2p1/2 -1/2   1   5     -36.11124596       -53013.467     0.332
   3   2p3/2  1/2  -2   2     -35.59095368        10092.017     0.333
   3   2p1/2  1/2   1   2     -36.11124628        53013.498    -0.332
   3   2p3/2  3/2  -2   1     -35.59095335        30276.101     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93366332       -25388.670    -1.000
   3   3s1/2  1/2  -1   2      -3.93366004        25388.668     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01604841        -3599.382    -1.000
   3   3p3/2 -1/2  -2   3      -2.01604734        -1199.847    -0.333
   3   3p1/2 -1/2   1   5      -2.07747866        -6322.327     0.333
   3   3p3/2  1/2  -2   2      -2.01604627         1199.741     0.333
   3   3p1/2  1/2   1   2      -2.07747973         6322.433    -0.333
   3   3p3/2  3/2  -2   2      -2.01604520         3599.381     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.20471166    -0.99014033    -0.00000001
                -0.00000001  -430.20471167
   4   1s1/2  1/2  -1   1    -430.20471166     0.99014033     0.00000001
                 0.00000001  -430.20471164     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05007520    -0.99823631    -0.00000130
                -0.00000130   -48.05007650
   4   2s1/2  1/2  -1   1     -48.05007520     0.99823631     0.00000130
                 0.00000130   -48.05007390     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10470158    -0.99793365    -0.00000102
                -0.00000102   -40.10470260
   4   2p3/2 -1/2  -2   1     -40.10470158    -0.33264455    -0.00000034    -0.00000095
                -0.00000034   -40.10470192
                 0.00000000   -40.10470192
                 0.00000000   -40.10470192
   4   2p1/2 -1/2   1   1     -40.73829390     0.33159014     0.00000033    -0.00000095
                 0.00000033   -40.73829357
                -0.00000000   -40.73829357
                -0.00000000   -40.73829357
   4   2p3/2  1/2  -2   1     -40.10470158     0.33264455     0.00000034    -0.00000095
                 0.00000034   -40.10470124
                 0.00000000   -40.10470124
            ******************************
   4   2p1/2  1/2   1   1     -40.73829390    -0.33159014    -0.00000033    -0.00000095
                -0.00000033   -40.73829423
                -0.00000000   -40.73829423
                 0.00000000   -40.73829423
   4   2p3/2  3/2  -2   1     -40.10470158     0.99793365     0.00000102
                 0.00000102   -40.10470056     0.00000000
   4   3s1/2 -1/2  -1   1      -4.48961699    -0.99962133    -0.00000306
                -0.00000306    -4.48962005
   4   3s1/2  1/2  -1   1      -4.48961699     0.99962133     0.00000306
                 0.00000306    -4.48961393     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38260579    -0.99960902    -0.00000298
                -0.00000298    -2.38260877
   4   3p3/2 -1/2  -2   1      -2.38260579    -0.33320301    -0.00000099    -0.00000282
                -0.00000099    -2.38260678
                 0.00000000    -2.38260678
                 0.00000000    -2.38260678
   4   3p1/2 -1/2   1   1      -2.45931486     0.33300243     0.00000100    -0.00000282
                 0.00000100    -2.45931386
                -0.00000000    -2.45931386
                -0.00000000    -2.45931386
   4   3p3/2  1/2  -2   1      -2.38260579     0.33320301     0.00000099    -0.00000282
                 0.00000099    -2.38260479
                 0.00000000    -2.38260479
            ******************************
   4   3p1/2  1/2   1   1      -2.45931486    -0.33300243    -0.00000100    -0.00000282
                -0.00000100    -2.45931585
                -0.00000000    -2.45931585
                 0.00000000    -2.45931585
   4   3p3/2  3/2  -2   1      -2.38260579     0.99960902     0.00000298
                 0.00000298    -2.38260280     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    -430.20471167     -2312159.496    -0.990
   4   1s1/2  1/2  -1   1    -430.20471164      2312159.496     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05007650      -209109.054    -0.998
   4   2s1/2  1/2  -1   2     -48.05007390       209109.069     0.998
                                                      0.014    -0.000

   4   2p3/2 -3/2  -2   9     -40.10470260       -35186.512    -0.998
   4   2p3/2 -1/2  -2   3     -40.10470192       -11728.869    -0.333
   4   2p1/2 -1/2   1   5     -40.73829357       -61883.032     0.332
   4   2p3/2  1/2  -2   7     -40.10470124        11728.806     0.333
   4   2p1/2  1/2   1   2     -40.73829423        61883.093    -0.332
   4   2p3/2  3/2  -2   2     -40.10470056        35186.514     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48962005       -29940.086    -1.000
   4   3s1/2  1/2  -1   3      -4.48961393        29940.080     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  14      -2.38260877        -4284.469    -1.000
   4   3p3/2 -1/2  -2   3      -2.38260678        -1428.250    -0.333
   4   3p1/2 -1/2   1   5      -2.45931386        -7562.328     0.333
   4   3p3/2  1/2  -2   2      -2.38260479         1428.063     0.333
   4   3p1/2  1/2   1   2      -2.45931585         7562.517    -0.333
   4   3p3/2  3/2  -2   2      -2.38260281         4284.468     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          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    -109.41085492    -0.99720448     0.00000000
                 0.00000000  -109.41085491
   5   1s1/2  1/2  -1   1    -109.41085492     0.99720448    -0.00000000
                -0.00000000  -109.41085492     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76831639    -0.99962104     0.00000003
                 0.00000003    -6.76831636
   5   2s1/2  1/2  -1   1      -6.76831639     0.99962104    -0.00000003
                -0.00000003    -6.76831642     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97924766    -0.99958012     0.00000003
                 0.00000003    -3.97924763
   5   2p3/2 -1/2  -2   1      -3.97924766    -0.33319337     0.00000001     0.00000002
                 0.00000001    -3.97924765
                 0.00000000    -3.97924765
                -0.00000000    -3.97924765
   5   2p1/2 -1/2   1   1      -4.01160073     0.33298164    -0.00000001     0.00000002
                -0.00000001    -4.01160074
                -0.00000000    -4.01160074
                 0.00000000    -4.01160074
   5   2p3/2  1/2  -2   1      -3.97924766     0.33319337    -0.00000001     0.00000002
                -0.00000001    -3.97924767
                 0.00000000    -3.97924767
            ******************************
   5   2p1/2  1/2   1   1      -4.01160073    -0.33298164     0.00000001     0.00000002
                 0.00000001    -4.01160073
                -0.00000000    -4.01160073
                -0.00000000    -4.01160073
   5   2p3/2  3/2  -2   1      -3.97924766     0.99958012    -0.00000003
                -0.00000003    -3.97924769     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    -109.41085491      -345275.142    -0.997
   5   1s1/2  1/2  -1   1    -109.41085492       345275.142     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76831636       -23350.206    -1.000
   5   2s1/2  1/2  -1   1      -6.76831642        23350.207     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97924763        -3547.014    -1.000
   5   2p3/2 -1/2  -2   3      -3.97924765        -1182.337    -0.333
   5   2p1/2 -1/2   1   6      -4.01160074        -6010.452     0.333
   5   2p3/2  1/2  -2   2      -3.97924767         1182.340     0.333
   5   2p1/2  1/2   1   2      -4.01160072         6010.448    -0.333
   5   2p3/2  3/2  -2   1      -3.97924769         3547.014     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    -355.64714870    -0.99175392    -0.00000001
                -0.00000001  -355.64714871
   6   1s1/2  1/2  -1   1    -355.64714870     0.99175392     0.00000001
                 0.00000001  -355.64714869     0.00000000
   6   2s1/2 -1/2  -1   1     -38.15980819    -0.99856831    -0.00000003
                -0.00000003   -38.15980822
   6   2s1/2  1/2  -1   1     -38.15980819     0.99856831     0.00000003
                 0.00000003   -38.15980816     0.00000000
   6   2p3/2 -3/2  -2   1     -31.29244244    -0.99832687    -0.00000003
                -0.00000003   -31.29244246
   6   2p3/2 -1/2  -2   1     -31.29244244    -0.33277562    -0.00000001    -0.00000002
                -0.00000001   -31.29244244
                 0.00000000   -31.29244244
                 0.00000000   -31.29244244
   6   2p1/2 -1/2   1   1     -31.71543193     0.33192417     0.00000001    -0.00000002
                 0.00000001   -31.71543193
                -0.00000000   -31.71543193
                -0.00000000   -31.71543193
   6   2p3/2  1/2  -2   1     -31.29244244     0.33277562     0.00000001    -0.00000002
                 0.00000001   -31.29244243
                 0.00000000   -31.29244243
            ******************************
   6   2p1/2  1/2   1   1     -31.71543193    -0.33192417    -0.00000001    -0.00000002
                -0.00000001   -31.71543194
                -0.00000000   -31.71543194
                 0.00000000   -31.71543194
   6   2p3/2  3/2  -2   1     -31.29244244     0.99832687     0.00000003
                 0.00000003   -31.29244241     0.00000000
   6   3s1/2 -1/2  -1   1      -3.39107044    -0.99970383    -0.00000009
                -0.00000009    -3.39107053
   6   3s1/2  1/2  -1   1      -3.39107044     0.99970383     0.00000009
                 0.00000009    -3.39107035     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65730365    -0.99970034    -0.00000010
                -0.00000010    -1.65730375
   6   3p3/2 -1/2  -2   1      -1.65730365    -0.33323345    -0.00000003    -0.00000009
                -0.00000003    -1.65730368
                 0.00000000    -1.65730368
                 0.00000000    -1.65730368
   6   3p1/2 -1/2   1   1      -1.70556428     0.33308014     0.00000003    -0.00000009
                 0.00000003    -1.70556425
                -0.00000000    -1.70556425
                -0.00000000    -1.70556425
   6   3p3/2  1/2  -2   1      -1.65730365     0.33323345     0.00000003    -0.00000009
                 0.00000003    -1.65730362
                 0.00000000    -1.65730362
            ******************************
   6   3p1/2  1/2   1   1      -1.70556428    -0.33308014    -0.00000003    -0.00000009
                -0.00000003    -1.70556432
                -0.00000000    -1.70556432
                 0.00000000    -1.70556432
   6   3p3/2  3/2  -2   1      -1.65730365     0.99970034     0.00000010
                 0.00000010    -1.65730356    -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    -355.64714871     -1761353.788    -0.992
   6   1s1/2  1/2  -1   1    -355.64714869      1761353.788     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15980822      -154128.749    -0.999
   6   2s1/2  1/2  -1   1     -38.15980816       154128.749     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29244246       -25845.901    -0.998
   6   2p3/2 -1/2  -2   3     -31.29244244        -8615.301    -0.333
   6   2p1/2 -1/2   1   6     -31.71543192       -45067.089     0.332
   6   2p3/2  1/2  -2   2     -31.29244243         8615.299     0.333
   6   2p1/2  1/2   1   2     -31.71543194        45067.091    -0.332
   6   2p3/2  3/2  -2   1     -31.29244241        25845.901     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39107053       -21256.184    -1.000
   6   3s1/2  1/2  -1   2      -3.39107035        21256.184     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65730375        -2974.435    -1.000
   6   3p3/2 -1/2  -2   3      -1.65730368         -991.482    -0.333
   6   3p1/2 -1/2   1   5      -1.70556425        -5200.869     0.333
   6   3p3/2  1/2  -2   6      -1.65730362          991.475     0.333
   6   3p1/2  1/2   1   2      -1.70556432         5200.875    -0.333
   6   3p3/2  3/2  -2   2      -1.65730356         2974.435     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.05466200    -0.99096564    -0.00000000
                -0.00000000  -392.05466200
   7   1s1/2  1/2  -1   1    -392.05466200     0.99096564     0.00000000
                 0.00000000  -392.05466199     0.00000000
   7   2s1/2 -1/2  -1   1     -43.01060596    -0.99840671     0.00000005
                 0.00000005   -43.01060592
   7   2s1/2  1/2  -1   1     -43.01060596     0.99840671    -0.00000005
                -0.00000005   -43.01060601     0.00000000
   7   2p3/2 -3/2  -2   1     -35.61459568    -0.99813538     0.00000003
                 0.00000003   -35.61459565
   7   2p3/2 -1/2  -2   1     -35.61459568    -0.33271179     0.00000001     0.00000003
                 0.00000001   -35.61459567
                 0.00000000   -35.61459567
                -0.00000000   -35.61459567
   7   2p1/2 -1/2   1   1     -36.13488511     0.33176164    -0.00000001     0.00000003
                -0.00000001   -36.13488512
                -0.00000000   -36.13488512
                 0.00000000   -36.13488512
   7   2p3/2  1/2  -2   1     -35.61459568     0.33271179    -0.00000001     0.00000003
                -0.00000001   -35.61459569
                 0.00000000   -35.61459569
            ******************************
   7   2p1/2  1/2   1   1     -36.13488511    -0.33176164     0.00000001     0.00000003
                 0.00000001   -36.13488510
                -0.00000000   -36.13488510
                -0.00000000   -36.13488510
   7   2p3/2  3/2  -2   1     -35.61459568     0.99813538    -0.00000003
                -0.00000003   -35.61459572     0.00000000
   7   3s1/2 -1/2  -1   1      -3.95342070    -0.99966290     0.00000011
                 0.00000011    -3.95342059
   7   3s1/2  1/2  -1   1      -3.95342070     0.99966290    -0.00000011
                -0.00000011    -3.95342081     0.00000000
   7   3p3/2 -3/2  -2   1      -2.03459547    -0.99965472     0.00000011
                 0.00000011    -2.03459536
   7   3p3/2 -1/2  -2   1      -2.03459547    -0.33321824     0.00000004     0.00000010
                 0.00000004    -2.03459543
                 0.00000000    -2.03459543
                -0.00000000    -2.03459543
   7   3p1/2 -1/2   1   1      -2.09615436     0.33304142    -0.00000004     0.00000010
                -0.00000004    -2.09615439
                -0.00000000    -2.09615439
                 0.00000000    -2.09615439
   7   3p3/2  1/2  -2   1      -2.03459547     0.33321824    -0.00000004     0.00000010
                -0.00000004    -2.03459550
                 0.00000000    -2.03459550
            ******************************
   7   3p1/2  1/2   1   1      -2.09615436    -0.33304142     0.00000004     0.00000010
                 0.00000004    -2.09615432
                -0.00000000    -2.09615432
                -0.00000000    -2.09615432
   7   3p3/2  3/2  -2   1      -2.03459547     0.99965472    -0.00000011
                -0.00000011    -2.03459557     0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05466200     -2023733.581    -0.991
   7   1s1/2  1/2  -1   1    -392.05466199      2023733.581     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01060592      -180158.059    -0.998
   7   2s1/2  1/2  -1   1     -43.01060601       180158.058     0.998
                                                     -0.001     0.000

   7   2p3/2 -3/2  -2   9     -35.61459565       -30275.974    -0.998
   7   2p3/2 -1/2  -2   3     -35.61459567       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13488512       -53013.248     0.332
   7   2p3/2  1/2  -2   2     -35.61459570        10091.992     0.333
   7   2p1/2  1/2   1   2     -36.13488510        53013.246    -0.332
   7   2p3/2  3/2  -2   1     -35.61459572        30275.974     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95342059       -25413.935    -1.000
   7   3s1/2  1/2  -1   2      -3.95342081        25413.935     1.000
                                                      0.000    -0.000

   7   3p3/2 -3/2  -2  14      -2.03459536        -3605.541    -1.000
   7   3p3/2 -1/2  -2   3      -2.03459543        -1201.843    -0.333
   7   3p1/2 -1/2   1   5      -2.09615439        -6332.857     0.333
   7   3p3/2  1/2  -2   6      -2.03459550         1201.850     0.333
   7   3p1/2  1/2   1   2      -2.09615432         6332.850    -0.333
   7   3p3/2  3/2  -2   2      -2.03459557         3605.541     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.21958071    -0.99014032     0.00000002
                 0.00000002  -430.21958069
   8   1s1/2  1/2  -1   1    -430.21958071     0.99014032    -0.00000002
                -0.00000002  -430.21958073     0.00000000
   8   2s1/2 -1/2  -1   1     -48.06404447    -0.99823630     0.00000375
                 0.00000375   -48.06404072
   8   2s1/2  1/2  -1   1     -48.06404447     0.99823630    -0.00000375
                -0.00000375   -48.06404822     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11873452    -0.99793364     0.00000293
                 0.00000293   -40.11873158
   8   2p3/2 -1/2  -2   1     -40.11873452    -0.33264455     0.00000098     0.00000274
                 0.00000098   -40.11873354
                 0.00000000   -40.11873354
                -0.00000000   -40.11873354
   8   2p1/2 -1/2   1   1     -40.75233337     0.33159013    -0.00000096     0.00000274
                -0.00000096   -40.75233433
                -0.00000000   -40.75233433
                 0.00000000   -40.75233433
   8   2p3/2  1/2  -2   1     -40.11873452     0.33264455    -0.00000098     0.00000274
                -0.00000098   -40.11873549
                 0.00000000   -40.11873549
            ******************************
   8   2p1/2  1/2   1   1     -40.75233337    -0.33159013     0.00000096     0.00000274
                 0.00000096   -40.75233242
                -0.00000000   -40.75233242
                -0.00000000   -40.75233242
   8   2p3/2  3/2  -2   1     -40.11873452     0.99793364    -0.00000293
                -0.00000293   -40.11873745     0.00000000
   8   3s1/2 -1/2  -1   1      -4.50203332    -0.99962114     0.00000879
                 0.00000879    -4.50202453
   8   3s1/2  1/2  -1   1      -4.50203332     0.99962114    -0.00000879
                -0.00000879    -4.50204211     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39434935    -0.99960868     0.00000855
                 0.00000855    -2.39434080
   8   3p3/2 -1/2  -2   1      -2.39434935    -0.33320289     0.00000285     0.00000807
                 0.00000285    -2.39434650
                 0.00000000    -2.39434650
                -0.00000000    -2.39434650
   8   3p1/2 -1/2   1   1      -2.47113521     0.33300216    -0.00000286     0.00000807
                -0.00000286    -2.47113807
                -0.00000000    -2.47113807
                 0.00000000    -2.47113807
   8   3p3/2  1/2  -2   1      -2.39434935     0.33320289    -0.00000285     0.00000807
                -0.00000285    -2.39435220
                 0.00000000    -2.39435220
            ******************************
   8   3p1/2  1/2   1   1      -2.47113521    -0.33300216     0.00000286     0.00000807
                 0.00000286    -2.47113235
                -0.00000000    -2.47113235
                -0.00000000    -2.47113235
   8   3p3/2  3/2  -2   1      -2.39434935     0.99960868    -0.00000855
                -0.00000855    -2.39435789     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    -430.21958069     -2312162.169    -0.990
   8   1s1/2  1/2  -1   1    -430.21958073      2312162.168     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06404072      -209110.321    -0.998
   8   2s1/2  1/2  -1   2     -48.06404822       209110.279     0.998
                                                     -0.042     0.000

   8   2p3/2 -3/2  -2   9     -40.11873158       -35186.828    -0.998
   8   2p3/2 -1/2  -2   3     -40.11873354       -11728.850    -0.333
   8   2p1/2 -1/2   1   5     -40.75233433       -61883.699     0.332
   8   2p3/2  1/2  -2   2     -40.11873549        11729.033     0.333
   8   2p1/2  1/2   1   2     -40.75233242        61883.524    -0.332
   8   2p3/2  3/2  -2   2     -40.11873745        35186.821     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50202453       -29953.214    -1.000
   8   3s1/2  1/2  -1   3      -4.50204210        29953.232     1.000
                                                      0.018    -0.000

   8   3p3/2 -3/2  -2  14      -2.39434081        -4287.976    -1.000
   8   3p3/2 -1/2  -2   3      -2.39434650        -1429.058    -0.333
   8   3p1/2 -1/2   1   5      -2.47113807        -7568.621     0.333
   8   3p3/2  1/2  -2   3      -2.39435219         1429.595     0.333
   8   3p1/2  1/2   1   3      -2.47113235         7568.080    -0.333
   8   3p3/2  3/2  -2   3      -2.39435789         4287.980     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000002


 *******************************************************************************
                                 <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= 1.0601 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01056           0.00000          -0.00000           0.00003
 TOT  GF           4.77955           0.00001          -0.00000           0.01233
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01645           0.00000           0.00000           0.00001
 TOT  GF           7.44339           0.00001           0.00000           0.00513
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01052           0.00000           0.00000           0.00001
 TOT  GF           4.76176           0.00003           0.00000           0.00413
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00830           0.00000           0.00000           0.00001
 TOT  GF           3.75697           0.00003           0.00000           0.00272
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01303          -0.00000           0.00000           0.00000
 TOT  GF           5.89635          -0.00000           0.00000           0.00192
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01654           0.00000           0.00000          -0.00000
 TOT  GF           7.48619           0.00001           0.00000          -0.00061
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01170           0.00000          -0.00000          -0.00000
 TOT  GF           5.29690           0.00000          -0.00000          -0.00016
 -------------------------------------------------------------------------------

 497 E= 1.0601 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00990          -0.00000          -0.00000           0.00004
 TOT  GF           4.48047          -0.00008          -0.00000           0.01897
 ===============================================================================

 498 E= 1.0623 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02121           0.00000          -0.00000           0.00005
 TOT  GF           4.81953           0.00001          -0.00000           0.01207
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03259           0.00000           0.00000           0.00002
 TOT  GF           7.30913           0.00001           0.00000           0.00515
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02093           0.00000           0.00000           0.00002
 TOT  GF           4.71045           0.00003           0.00000           0.00413
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01655           0.00000           0.00000           0.00001
 TOT  GF           3.73348           0.00003           0.00000           0.00268
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02617          -0.00000           0.00000           0.00001
 TOT  GF           5.94725          -0.00000           0.00000           0.00155
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03287           0.00000           0.00000          -0.00000
 TOT  GF           7.39311           0.00001           0.00000          -0.00040
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02334           0.00000          -0.00000          -0.00000
 TOT  GF           5.26644           0.00000          -0.00000           0.00007
 -------------------------------------------------------------------------------

 498 E= 1.0623 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01977          -0.00000          -0.00000           0.00009
 TOT  GF           4.46942          -0.00007          -0.00000           0.01961
 ===============================================================================

 499 E= 1.0645 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03195           0.00000          -0.00000           0.00008
 TOT  GF           4.86020           0.00001          -0.00000           0.01177
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04846           0.00000           0.00000           0.00003
 TOT  GF           7.18019           0.00001           0.00000           0.00517
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03123           0.00000           0.00000           0.00003
 TOT  GF           4.66142           0.00003           0.00000           0.00413
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02475           0.00000           0.00000           0.00002
 TOT  GF           3.71131           0.00003           0.00000           0.00264
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03942          -0.00000           0.00000           0.00001
 TOT  GF           5.99889          -0.00000           0.00000           0.00112
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04901           0.00000           0.00000          -0.00000
 TOT  GF           7.30496           0.00001           0.00000          -0.00021
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03491           0.00000          -0.00000           0.00000
 TOT  GF           5.23833           0.00000          -0.00000           0.00029
 -------------------------------------------------------------------------------

 499 E= 1.0645 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02963          -0.00000          -0.00000           0.00013
 TOT  GF           4.46001          -0.00007          -0.00000           0.02025
 ===============================================================================

 500 E= 1.0667 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               0.01083           0.00000          -0.00000           0.00009
 SUM               1.44185           0.00000          -0.00000           0.00001
 MJ= -1/2          0.72092          -0.72089           0.00003          -2.69162
 MJ=  1/2          0.72092           0.72089          -0.00003           2.69163

 500 E= 1.0667 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               0.01668           0.00000          -0.00000          -0.00000
 SUM               2.16603           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.35945          -0.35944          -0.35941          -0.14251
 MJ= -1/2          0.72357           0.00157          -0.36254          -0.29415
 MJ=  1/2          0.72357          -0.00157           0.36254           0.29415
 MJ=  3/2          0.35945           0.35944           0.35941           0.14252

 500 E= 1.0667 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               0.00891           0.00000          -0.00000          -0.00000
 SUM               1.17099           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.11009          -0.11009          -0.22017          -0.00231
 MJ= -3/2          0.25655          -0.03822          -0.36570          -0.00747
 MJ= -1/2          0.21885           0.07431          -0.14658          -0.00309
 MJ=  1/2          0.21885          -0.07431           0.14658           0.00309
 MJ=  3/2          0.25655           0.03822           0.36570           0.00747
 MJ=  5/2          0.11009           0.11009           0.22017           0.00231

 500 E= 1.0667 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               0.00094           0.00000           0.00000          -0.00000
 SUM               0.12261           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00924          -0.00924          -0.02771           0.00024
 MJ= -5/2          0.01725           0.00105          -0.04366           0.00004
 MJ= -3/2          0.01556           0.00067          -0.02367           0.00005
 MJ= -1/2          0.01926          -0.00442          -0.00742           0.00006
 MJ=  1/2          0.01926           0.00442           0.00742          -0.00006
 MJ=  3/2          0.01556          -0.00067           0.02367          -0.00005
 MJ=  5/2          0.01725          -0.00105           0.04366          -0.00004
 MJ=  7/2          0.00924           0.00924           0.02771          -0.00024

 500 E= 1.0667 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03736           0.00000          -0.00000           0.00009
 TOT  GF           4.90147           0.00001          -0.00000           0.01141
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.00194           0.00000          -0.00000           0.00004
 SUM               0.25460           0.00000          -0.00000           0.00001
 MJ= -1/2          0.12730          -0.12729           0.00001          -0.69524
 MJ=  1/2          0.12730           0.12730          -0.00001           0.69525

 500 E= 1.0667 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               0.00763           0.00000          -0.00000          -0.00000
 SUM               0.98472           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.16362          -0.16362          -0.16359          -0.16575
 MJ= -1/2          0.32874           0.00051          -0.16460          -0.34279
 MJ=  1/2          0.32874          -0.00051           0.16460           0.34279
 MJ=  3/2          0.16362           0.16362           0.16359           0.16575

 500 E= 1.0667 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               0.04559           0.00000           0.00000           0.00000
 SUM               5.67335           0.00001           0.00000           0.00000
 MJ= -5/2          0.54785          -0.54783          -1.09534          -0.31268
 MJ= -3/2          1.20869          -0.14045          -1.74233          -0.66854
 MJ= -1/2          1.08013           0.26182          -0.67083          -0.23216
 MJ=  1/2          1.08014          -0.26182           0.67083           0.23216
 MJ=  3/2          1.20869           0.14045           1.74232           0.66854
 MJ=  5/2          0.54785           0.54783           1.09534           0.31268

 500 E= 1.0667 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               0.00110           0.00000           0.00000          -0.00000
 SUM               0.14378           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01101          -0.01101          -0.03302           0.00018
 MJ= -5/2          0.02001           0.00186          -0.05095          -0.00011
 MJ= -3/2          0.01784           0.00034          -0.02693          -0.00001
 MJ= -1/2          0.02304          -0.00563          -0.00870           0.00003
 MJ=  1/2          0.02304           0.00563           0.00870          -0.00003
 MJ=  3/2          0.01784          -0.00034           0.02693           0.00001
 MJ=  5/2          0.02001          -0.00186           0.05095           0.00011
 MJ=  7/2          0.01101           0.01101           0.03302          -0.00018

 500 E= 1.0667 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05625           0.00000           0.00000           0.00004
 TOT  GF           7.05646           0.00001           0.00000           0.00521
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.00222           0.00000          -0.00000           0.00003
 SUM               0.29269           0.00000          -0.00000           0.00000
 MJ= -1/2          0.14634          -0.14634           0.00001          -0.81241
 MJ=  1/2          0.14635           0.14634          -0.00001           0.81242

 500 E= 1.0667 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               0.00816          -0.00000          -0.00000          -0.00000
 SUM               1.05396          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17495          -0.17494          -0.17492          -0.16400
 MJ= -1/2          0.35203           0.00072          -0.17635          -0.34126
 MJ=  1/2          0.35203          -0.00072           0.17635           0.34126
 MJ=  3/2          0.17495           0.17494           0.17492           0.16400

 500 E= 1.0667 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               0.02490           0.00000           0.00000           0.00000
 SUM               3.13195           0.00003           0.00000           0.00000
 MJ= -5/2          0.30045          -0.30044          -0.60067          -0.22804
 MJ= -3/2          0.67560          -0.09270          -0.96671          -0.49345
 MJ= -1/2          0.58992           0.17058          -0.38015          -0.17233
 MJ=  1/2          0.58992          -0.17057           0.38015           0.17233
 MJ=  3/2          0.67560           0.09271           0.96670           0.49345
 MJ=  5/2          0.30046           0.30044           0.60068           0.22805

 500 E= 1.0667 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               0.00104           0.00000           0.00000          -0.00000
 SUM               0.13604           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01040          -0.01040          -0.03119           0.00019
 MJ= -5/2          0.01895           0.00170          -0.04823          -0.00008
 MJ= -3/2          0.01692           0.00035          -0.02556           0.00001
 MJ= -1/2          0.02175          -0.00527          -0.00824           0.00004
 MJ=  1/2          0.02175           0.00527           0.00824          -0.00004
 MJ=  3/2          0.01692          -0.00035           0.02556          -0.00001
 MJ=  5/2          0.01895          -0.00170           0.04823           0.00008
 MJ=  7/2          0.01040           0.01040           0.03119          -0.00019

 500 E= 1.0667 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03632           0.00000           0.00000           0.00003
 TOT  GF           4.61464           0.00003           0.00000           0.00414
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.00252           0.00000          -0.00000           0.00002
 SUM               0.33224           0.00000          -0.00000           0.00000
 MJ= -1/2          0.16612          -0.16611           0.00001          -0.94725
 MJ=  1/2          0.16612           0.16611          -0.00001           0.94726

 500 E= 1.0667 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               0.00861          -0.00000          -0.00000          -0.00000
 SUM               1.11265          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18454          -0.18453          -0.18451          -0.16333
 MJ= -1/2          0.37178           0.00091          -0.18632          -0.34182
 MJ=  1/2          0.37178          -0.00091           0.18632           0.34183
 MJ=  3/2          0.18454           0.18453           0.18451           0.16333

 500 E= 1.0667 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               0.01671           0.00000           0.00000           0.00000
 SUM               2.11651           0.00003           0.00000           0.00000
 MJ= -5/2          0.20295          -0.20294          -0.40572          -0.19024
 MJ= -3/2          0.45796          -0.06566          -0.65385          -0.41205
 MJ= -1/2          0.39734           0.11931          -0.25825          -0.14407
 MJ=  1/2          0.39734          -0.11930           0.25824           0.14407
 MJ=  3/2          0.45796           0.06567           0.65385           0.41204
 MJ=  5/2          0.20296           0.20295           0.40573           0.19024

 500 E= 1.0667 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               0.00099           0.00000           0.00000          -0.00000
 SUM               0.12905           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00985          -0.00985          -0.02955           0.00020
 MJ= -5/2          0.01799           0.00158          -0.04576          -0.00004
 MJ= -3/2          0.01608           0.00036          -0.02430           0.00002
 MJ= -1/2          0.02060          -0.00496          -0.00782           0.00004
 MJ=  1/2          0.02060           0.00496           0.00782          -0.00004
 MJ=  3/2          0.01608          -0.00036           0.02430          -0.00002
 MJ=  5/2          0.01799          -0.00158           0.04576           0.00004
 MJ=  7/2          0.00985           0.00985           0.02955          -0.00020

 500 E= 1.0667 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02883           0.00000           0.00000           0.00002
 TOT  GF           3.69045           0.00003           0.00000           0.00261
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.01030           0.00000          -0.00000           0.00001
 SUM               1.36645           0.00000          -0.00000           0.00000
 MJ= -1/2          0.68322          -0.68319           0.00003          -2.54323
 MJ=  1/2          0.68322           0.68319          -0.00003           2.54323

 500 E= 1.0667 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               0.01900          -0.00000           0.00000           0.00000
 SUM               2.46934          -0.00000           0.00000           0.00000
 MJ= -3/2          0.41001          -0.41000          -0.40996          -0.15862
 MJ= -1/2          0.82466           0.00156          -0.41308          -0.32673
 MJ=  1/2          0.82466          -0.00156           0.41308           0.32673
 MJ=  3/2          0.41001           0.41000           0.40996           0.15862

 500 E= 1.0667 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               0.01495          -0.00000          -0.00000           0.00000
 SUM               1.97270          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.18173          -0.18173          -0.36346          -0.00378
 MJ= -3/2          0.44266          -0.08131          -0.62330          -0.01228
 MJ= -1/2          0.36196           0.16024          -0.26109          -0.00532
 MJ=  1/2          0.36196          -0.16024           0.26109           0.00532
 MJ=  3/2          0.44266           0.08131           0.62330           0.01228
 MJ=  5/2          0.18173           0.18173           0.36346           0.00378

 500 E= 1.0667 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               0.00185           0.00000          -0.00000          -0.00000
 SUM               0.24257           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01571          -0.01571          -0.04714           0.00019
 MJ= -5/2          0.03789          -0.00675          -0.09135          -0.00032
 MJ= -3/2          0.03482           0.00979          -0.05712          -0.00037
 MJ= -1/2          0.03286          -0.00772          -0.01257           0.00002
 MJ=  1/2          0.03286           0.00772           0.01257          -0.00002
 MJ=  3/2          0.03482          -0.00979           0.05712           0.00037
 MJ=  5/2          0.03789           0.00675           0.09135           0.00032
 MJ=  7/2          0.01571           0.01571           0.04714          -0.00019

 500 E= 1.0667 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04611          -0.00000           0.00000           0.00001
 TOT  GF           6.05106          -0.00000           0.00000           0.00063
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.00277          -0.00000           0.00000          -0.00000
 SUM               0.36105           0.00000           0.00000          -0.00000
 MJ= -1/2          0.18053          -0.18052           0.00001          -0.95092
 MJ=  1/2          0.18053           0.18052          -0.00001           0.95092

 500 E= 1.0667 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               0.00855          -0.00000           0.00000           0.00000
 SUM               1.10561          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18333          -0.18332          -0.18329          -0.17483
 MJ= -1/2          0.36948           0.00095          -0.18519          -0.36363
 MJ=  1/2          0.36948          -0.00095           0.18519           0.36363
 MJ=  3/2          0.18333           0.18332           0.18329           0.17483

 500 E= 1.0667 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               0.04356           0.00000           0.00000          -0.00000
 SUM               5.47743           0.00001           0.00000          -0.00000
 MJ= -5/2          0.56209          -0.56207          -1.12381          -0.32918
 MJ= -3/2          1.06663           0.03093          -1.61497          -0.63499
 MJ= -1/2          1.11000          -0.07766          -0.51602          -0.21007
 MJ=  1/2          1.10999           0.07766           0.51601           0.21007
 MJ=  3/2          1.06663          -0.03093           1.61497           0.63499
 MJ=  5/2          0.56209           0.56207           1.12381           0.32918

 500 E= 1.0667 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               0.00212           0.00000          -0.00000          -0.00000
 SUM               0.27751           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01805          -0.01805          -0.05414           0.00011
 MJ= -5/2          0.04326          -0.00744          -0.10442          -0.00055
 MJ= -3/2          0.03964           0.01102          -0.06496          -0.00051
 MJ= -1/2          0.03781          -0.00907          -0.01437          -0.00001
 MJ=  1/2          0.03781           0.00907           0.01437           0.00001
 MJ=  3/2          0.03964          -0.01102           0.06496           0.00051
 MJ=  5/2          0.04326           0.00744           0.10442           0.00055
 MJ=  7/2          0.01805           0.01805           0.05414          -0.00011

 500 E= 1.0667 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05699           0.00000           0.00000          -0.00000
 TOT  GF           7.22160           0.00001           0.00000          -0.00002
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.00315           0.00000          -0.00000           0.00000
 SUM               0.41208           0.00000          -0.00000           0.00000
 MJ= -1/2          0.20604          -0.20603           0.00001          -1.10977
 MJ=  1/2          0.20604           0.20603          -0.00001           1.10977

 500 E= 1.0667 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               0.00917          -0.00000           0.00000           0.00000
 SUM               1.18692          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19665          -0.19665          -0.19662          -0.17446
 MJ= -1/2          0.39681           0.00118          -0.19897          -0.36491
 MJ=  1/2          0.39681          -0.00118           0.19897           0.36492
 MJ=  3/2          0.19665           0.19664           0.19662           0.17446

 500 E= 1.0667 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               0.02635           0.00000          -0.00000          -0.00000
 SUM               3.35148           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.33406          -0.33404          -0.66784          -0.25795
 MJ= -3/2          0.68441          -0.03561          -1.00846          -0.52300
 MJ= -1/2          0.65728           0.05813          -0.35759          -0.17765
 MJ=  1/2          0.65727          -0.05813           0.35759           0.17765
 MJ=  3/2          0.68441           0.03561           1.00846           0.52300
 MJ=  5/2          0.33406           0.33404           0.66784           0.25795

 500 E= 1.0667 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               0.00200           0.00000          -0.00000          -0.00000
 SUM               0.26202           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01707          -0.01707          -0.05122           0.00013
 MJ= -5/2          0.04079          -0.00691          -0.09853          -0.00048
 MJ= -3/2          0.03738           0.01029          -0.06120          -0.00046
 MJ= -1/2          0.03577          -0.00856          -0.01360           0.00000
 MJ=  1/2          0.03577           0.00856           0.01360          -0.00000
 MJ=  3/2          0.03738          -0.01029           0.06120           0.00046
 MJ=  5/2          0.04079           0.00691           0.09853           0.00048
 MJ=  7/2          0.01707           0.01707           0.05122          -0.00013

 500 E= 1.0667 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04067           0.00000          -0.00000           0.00000
 TOT  GF           5.21250           0.00000          -0.00000           0.00050
 -------------------------------------------------------------------------------

 500 E= 1.0667 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               0.00353           0.00000          -0.00000           0.00016
 SUM               0.46231           0.00000          -0.00000           0.00002
 MJ= -1/2          0.23115          -0.23114           0.00001          -1.28204
 MJ=  1/2          0.23115           0.23114          -0.00001           1.28207

 500 E= 1.0667 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               0.00966           0.00000          -0.00000          -0.00000
 SUM               1.25006           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20696          -0.20696          -0.20693          -0.17396
 MJ= -1/2          0.41806           0.00139          -0.20970          -0.36584
 MJ=  1/2          0.41806          -0.00139           0.20970           0.36584
 MJ=  3/2          0.20697           0.20696           0.20693           0.17396

 500 E= 1.0667 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               0.01947          -0.00000          -0.00000          -0.00001
 SUM               2.49253          -0.00008          -0.00000          -0.00000
 MJ= -5/2          0.24530          -0.24529          -0.49037          -0.23096
 MJ= -3/2          0.51966          -0.04507          -0.75666          -0.47818
 MJ= -1/2          0.48131           0.07833          -0.27973          -0.16424
 MJ=  1/2          0.48131          -0.07836           0.27974           0.16424
 MJ=  3/2          0.51966           0.04504           0.75668           0.47819
 MJ=  5/2          0.24528           0.24527           0.49034           0.23095

 500 E= 1.0667 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               0.00189           0.00000          -0.00000          -0.00000
 SUM               0.24731           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01615          -0.01615          -0.04844           0.00015
 MJ= -5/2          0.03846          -0.00640          -0.09293          -0.00041
 MJ= -3/2          0.03523           0.00960          -0.05764          -0.00041
 MJ= -1/2          0.03382          -0.00808          -0.01287           0.00001
 MJ=  1/2          0.03382           0.00808           0.01287          -0.00001
 MJ=  3/2          0.03523          -0.00960           0.05764           0.00041
 MJ=  5/2          0.03846           0.00640           0.09293           0.00041
 MJ=  7/2          0.01615           0.01615           0.04844          -0.00015

 500 E= 1.0667 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03455          -0.00000          -0.00000           0.00015
 TOT  GF           4.45221          -0.00007          -0.00000           0.02090
 -------------------------------------------------------------------------------
 TOT DOS          10.63286
     INT           0.08291           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    207.325 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        207.811 sec
                         WALL       208.009 sec

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

          program stopped regularly via STOP_REGULAR

