 

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


          programm execution  on    15/12/2025    at   15:28:02

          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  2.51619672016280  2.86113107459604
                    2  2.51619672016280  2.86113107459604


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.47609   2.51620    721   2.86113   0.020648233
           2    714   2.47609   2.51620    721   2.86113   0.020648233

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



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

    1    0.000001  -25.999933    0.000000    -43.999856    0.000000    -45.999847   -0.000000
   31    0.000002  -25.999875    0.000000    -43.999733    0.000000    -45.999715   -0.000000
   61    0.000003  -25.999768    0.000000    -43.999503    0.000000    -45.999469   -0.000000
   91    0.000006  -25.999568    0.000000    -43.999075    0.000000    -45.999012    0.000000
  121    0.000012  -25.999197    0.000000    -43.998278    0.000000    -45.998162    0.000000
  151    0.000022  -25.998508    0.000000    -43.996796    0.000000    -45.996580    0.000000
  181    0.000041  -25.997226    0.000000    -43.994038    0.000000    -45.993635    0.000000
  211    0.000076  -25.994843    0.000000    -43.988906    0.000000    -45.988154    0.000000
  241    0.000142  -25.990411    0.000000    -43.979353    0.000000    -45.977950    0.000000
  271    0.000264  -25.982167    0.000000    -43.961565    0.000000    -45.958949    0.000000
  301    0.000490  -25.966826    0.000000    -43.928426    0.000000    -45.923546    0.000000
  331    0.000910  -25.938258    0.000000    -43.866632    0.000000    -45.857518    0.000000
  361    0.001691  -25.884987    0.000000    -43.751230    0.000000    -45.734192    0.000000
  391    0.003143  -25.785454    0.000000    -43.535322    0.000000    -45.503436    0.000000
  421    0.005839  -25.599021    0.000000    -43.131061    0.000000    -45.071447    0.000000
  451    0.010848  -25.249476    0.000000    -42.378120    0.000000    -44.267636    0.000000
  481    0.020154  -24.598899    0.000000    -41.008087    0.000000    -42.808887    0.000000
  511    0.037444  -23.425402    0.000000    -38.654366    0.000000    -40.313869   -0.000000
  541    0.069567  -21.461082    0.000000    -34.942692    0.000000    -36.393148   -0.000000
  571    0.129249  -18.497007    0.000000    -29.601788    0.000000    -30.772547    0.000000
  601    0.240131  -14.438615    0.000000    -22.819983   -0.000000    -23.659205    0.000000
  631    0.446139   -9.597347    0.000000    -15.554233   -0.000000    -16.001758    0.000000
  661    0.828882   -5.163943   -0.000000     -8.551888   -0.000000     -8.561139    0.000000
  691    1.539981   -1.797075    0.000000     -2.787788   -0.000000     -2.639638    0.000000
  721    2.861131    0.084889    0.000000     -0.122667   -0.000000      0.050045    0.000000
  721    2.861131    0.084889    0.000000     -0.122667   -0.000000      0.050045    0.000000

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

    1    0.000001  -47.999837   -0.000000    -25.999933    0.000000    -43.999856   -0.000000
   31    0.000002  -47.999696    0.000000    -25.999875    0.000000    -43.999733   -0.000000
   61    0.000003  -47.999435    0.000000    -25.999768    0.000000    -43.999503    0.000000
   91    0.000006  -47.998948    0.000000    -25.999568    0.000000    -43.999075    0.000000
  121    0.000012  -47.998043    0.000000    -25.999197    0.000000    -43.998278    0.000000
  151    0.000022  -47.996357    0.000000    -25.998508    0.000000    -43.996796    0.000000
  181    0.000041  -47.993219    0.000000    -25.997226    0.000000    -43.994038    0.000000
  211    0.000076  -47.987378    0.000000    -25.994843    0.000000    -43.988906    0.000000
  241    0.000142  -47.976504    0.000000    -25.990411    0.000000    -43.979353    0.000000
  271    0.000264  -47.956250    0.000000    -25.982167    0.000000    -43.961565    0.000000
  301    0.000490  -47.918508    0.000000    -25.966826    0.000000    -43.928426    0.000000
  331    0.000910  -47.848108    0.000000    -25.938258    0.000000    -43.866632    0.000000
  361    0.001691  -47.716597    0.000000    -25.884987    0.000000    -43.751230    0.000000
  391    0.003143  -47.470505    0.000000    -25.785454    0.000000    -43.535322    0.000000
  421    0.005839  -47.009897    0.000000    -25.599021    0.000000    -43.131061    0.000000
  451    0.010848  -46.153685    0.000000    -25.249476    0.000000    -42.378120    0.000000
  481    0.020154  -44.603887    0.000000    -24.598899    0.000000    -41.008087    0.000000
  511    0.037444  -41.964178    0.000000    -23.425402    0.000000    -38.654366    0.000000
  541    0.069567  -37.828462   -0.000000    -21.461082    0.000000    -34.942692    0.000000
  571    0.129249  -31.918209   -0.000000    -18.497007    0.000000    -29.601788    0.000000
  601    0.240131  -24.454870   -0.000000    -14.438615    0.000000    -22.819983   -0.000000
  631    0.446139  -16.372577   -0.000000     -9.597347    0.000000    -15.554233   -0.000000
  661    0.828882   -8.484533   -0.000000     -5.163943   -0.000000     -8.551888   -0.000000
  691    1.539981   -2.468819   -0.000001     -1.797075    0.000000     -2.787788   -0.000000
  721    2.861131    0.217976    0.000000      0.084889    0.000000     -0.122667   -0.000000
  721    2.861131    0.217976    0.000000      0.084889    0.000000     -0.122667   -0.000000

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

    1    0.000001  -45.999847   -0.000000    -47.999837   -0.000000
   31    0.000002  -45.999715   -0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998162   -0.000000    -47.998043    0.000000
  151    0.000022  -45.996580    0.000000    -47.996357    0.000000
  181    0.000041  -45.993635    0.000000    -47.993219    0.000000
  211    0.000076  -45.988154    0.000000    -47.987378    0.000000
  241    0.000142  -45.977950    0.000000    -47.976504    0.000000
  271    0.000264  -45.958949    0.000000    -47.956250    0.000000
  301    0.000490  -45.923546    0.000000    -47.918508    0.000000
  331    0.000910  -45.857518    0.000000    -47.848108    0.000000
  361    0.001691  -45.734192    0.000000    -47.716597    0.000000
  391    0.003143  -45.503436    0.000000    -47.470505    0.000000
  421    0.005839  -45.071447    0.000000    -47.009897    0.000000
  451    0.010848  -44.267636    0.000000    -46.153685    0.000000
  481    0.020154  -42.808887    0.000000    -44.603887    0.000000
  511    0.037444  -40.313869   -0.000000    -41.964178    0.000000
  541    0.069567  -36.393148   -0.000000    -37.828462   -0.000000
  571    0.129249  -30.772547    0.000000    -31.918209   -0.000000
  601    0.240131  -23.659205    0.000000    -24.454870   -0.000000
  631    0.446139  -16.001758    0.000000    -16.372577   -0.000000
  661    0.828882   -8.561139    0.000000     -8.484533   -0.000000
  691    1.539981   -2.639638    0.000000     -2.468819   -0.000001
  721    2.861131    0.050045    0.000000      0.217976    0.000000
  721    2.861131    0.050045    0.000000      0.217976    0.000000
  

                   spin-polarized calculation

                   SELFENERGY applied:NONE      


   number of lattice sites (NQ):   2

   site NL mesh MGAM MTET MPHI   RWS  CPA NOQ IT ELMT VAL CONC QREP SYMG eq.sit.
     1   4   1     0    0    0 2.8611  1   4                     1    1   1
                                               1 Al     3 0.25
                                               2 Ti     4 0.25
                                               3 V      5 0.25
                                               4 Cr     6 0.25
     2   4   2     0    0    0 2.8611  1   4                     2    1   2
                                               5 Al     3 0.25
                                               6 Ti     4 0.25
                                               7 V      5 0.25
                                               8 Cr     6 0.25
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.5162  2.8611   1  0.250   1
     2  Ti_1    4   4  18   1   2.5162  2.8611   1  0.250   1
     3  V_1     4   5  18   1   2.5162  2.8611   1  0.250   1
     4  Cr_1    4   6  18   1   2.5162  2.8611   1  0.250   1
     5  Al_2    4   3  10   2   2.5162  2.8611   1  0.250   2
     6  Ti_2    4   4  18   2   2.5162  2.8611   1  0.250   2
     7  V_2     4   5  18   2   2.5162  2.8611   1  0.250   2
     8  Cr_2    4   6  18   2   2.5162  2.8611   1  0.250   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     :   -0.037162
          E_max     :    1.065318
          Im(E)     :    0.010000
          E_Fermi   :    0.697825
  

 *******************************************************************************
                                   <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_eta0.0.pot_new
          DOS       :  (10) AlTiVCr_eta0.0_DOS.dos
  


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



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   1   1s1/2 -1/2  -1   1    -109.39752081    -0.99720449    -0.00000000
                -0.00000000  -109.39752081
   1   1s1/2  1/2  -1   1    -109.39752081     0.99720449     0.00000000
                 0.00000000  -109.39752080     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75809249    -0.99962115    -0.00000000
                -0.00000000    -6.75809249
   1   2s1/2  1/2  -1   1      -6.75809249     0.99962115     0.00000000
                 0.00000000    -6.75809249     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96893409    -0.99958029    -0.00000000
                -0.00000000    -3.96893410
   1   2p3/2 -1/2  -2   1      -3.96893409    -0.33319343    -0.00000000    -0.00000000
                -0.00000000    -3.96893410
                 0.00000000    -3.96893410
                 0.00000000    -3.96893410
   1   2p1/2 -1/2   1   1      -4.00127182     0.33298178     0.00000000    -0.00000000
                 0.00000000    -4.00127182
                -0.00000000    -4.00127182
                -0.00000000    -4.00127182
   1   2p3/2  1/2  -2   1      -3.96893409     0.33319343     0.00000000    -0.00000000
                 0.00000000    -3.96893409
                 0.00000000    -3.96893409
            ******************************
   1   2p1/2  1/2   1   1      -4.00127182    -0.33298178    -0.00000000    -0.00000000
                -0.00000000    -4.00127182
                -0.00000000    -4.00127182
                 0.00000000    -4.00127182
   1   2p3/2  3/2  -2   1      -3.96893409     0.99958029     0.00000000
                 0.00000000    -3.96893409     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    -109.39752081      -345273.301    -0.997
   1   1s1/2  1/2  -1   1    -109.39752080       345273.301     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75809249       -23343.664    -1.000
   1   2s1/2  1/2  -1   1      -6.75809249        23343.664     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96893410        -3545.448    -1.000
   1   2p3/2 -1/2  -2   1      -3.96893410        -1181.816    -0.333
   1   2p1/2 -1/2   1   4      -4.00127182        -6007.823     0.333
   1   2p3/2  1/2  -2   1      -3.96893409         1181.816     0.333
   1   2p1/2  1/2   1   1      -4.00127182         6007.823    -0.333
   1   2p3/2  3/2  -2   1      -3.96893409         3545.448     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:  0.00000007

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.63647503    -0.99175392    -0.00000000
                -0.00000000  -355.63647503
   2   1s1/2  1/2  -1   1    -355.63647503     0.99175392     0.00000000
                 0.00000000  -355.63647503     0.00000000
   2   2s1/2 -1/2  -1   1     -38.14805849    -0.99856831     0.00000001
                 0.00000001   -38.14805849
   2   2s1/2  1/2  -1   1     -38.14805849     0.99856831    -0.00000001
                -0.00000001   -38.14805850     0.00000000
   2   2p3/2 -3/2  -2   1     -31.28080532    -0.99832686     0.00000001
                 0.00000001   -31.28080532
   2   2p3/2 -1/2  -2   1     -31.28080532    -0.33277562     0.00000000     0.00000001
                 0.00000000   -31.28080532
                 0.00000000   -31.28080532
                -0.00000000   -31.28080532
   2   2p1/2 -1/2   1   1     -31.70380051     0.33192416    -0.00000000     0.00000001
                -0.00000000   -31.70380052
                -0.00000000   -31.70380052
                 0.00000000   -31.70380052
   2   2p3/2  1/2  -2   1     -31.28080532     0.33277562    -0.00000000     0.00000001
                -0.00000000   -31.28080533
                 0.00000000   -31.28080533
            ******************************
   2   2p1/2  1/2   1   1     -31.70380051    -0.33192416     0.00000000     0.00000001
                 0.00000000   -31.70380051
                -0.00000000   -31.70380051
                -0.00000000   -31.70380051
   2   2p3/2  3/2  -2   1     -31.28080532     0.99832686    -0.00000001
                -0.00000001   -31.28080533     0.00000000
   2   3s1/2 -1/2  -1   1      -3.38243595    -0.99970409     0.00000002
                 0.00000002    -3.38243593
   2   3s1/2  1/2  -1   1      -3.38243595     0.99970409    -0.00000002
                -0.00000002    -3.38243597     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64954467    -0.99970075     0.00000002
                 0.00000002    -1.64954465
   2   3p3/2 -1/2  -2   1      -1.64954467    -0.33323358     0.00000001     0.00000002
                 0.00000001    -1.64954466
                 0.00000000    -1.64954466
                -0.00000000    -1.64954466
   2   3p1/2 -1/2   1   1      -1.69772586     0.33308047    -0.00000001     0.00000002
                -0.00000001    -1.69772587
                -0.00000000    -1.69772587
                 0.00000000    -1.69772587
   2   3p3/2  1/2  -2   1      -1.64954467     0.33323358    -0.00000001     0.00000002
                -0.00000001    -1.64954468
                 0.00000000    -1.64954468
            ******************************
   2   3p1/2  1/2   1   1      -1.69772586    -0.33308047     0.00000001     0.00000002
                 0.00000001    -1.69772585
                -0.00000000    -1.69772585
                -0.00000000    -1.69772585
   2   3p3/2  3/2  -2   1      -1.64954467     0.99970075    -0.00000002
                -0.00000002    -1.64954469     0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.63647503     -1761354.666    -0.992
   2   1s1/2  1/2  -1   1    -355.63647503      1761354.666     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14805849      -154129.310    -0.999
   2   2s1/2  1/2  -1   1     -38.14805850       154129.310     0.999
                                                     -0.000     0.000

   2   2p3/2 -3/2  -2  10     -31.28080532       -25846.186    -0.998
   2   2p3/2 -1/2  -2   1     -31.28080532        -8615.395    -0.333
   2   2p1/2 -1/2   1   4     -31.70380051       -45067.600     0.332
   2   2p3/2  1/2  -2   1     -31.28080533         8615.395     0.333
   2   2p1/2  1/2   1   1     -31.70380051        45067.599    -0.332
   2   2p3/2  3/2  -2   1     -31.28080533        25846.186     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.38243593       -21239.022    -1.000
   2   3s1/2  1/2  -1   2      -3.38243597        21239.022     1.000
                                                      0.000    -0.000

   2   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   2   3p3/2 -1/2  -2   2      -1.64954466         -990.162    -0.333
   2   3p1/2 -1/2   1   4      -1.69772587        -5194.136     0.333
   2   3p3/2  1/2  -2   2      -1.64954468          990.162     0.333
   2   3p1/2  1/2   1   2      -1.69772585         5194.136    -0.333
   2   3p3/2  3/2  -2   2      -1.64954469         2970.485     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2: -0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.04384810    -0.99096564    -0.00000000
                -0.00000000  -392.04384810
   3   1s1/2  1/2  -1   1    -392.04384810     0.99096564     0.00000000
                 0.00000000  -392.04384810     0.00000000
   3   2s1/2 -1/2  -1   1     -42.99947217    -0.99840671    -0.00000003
                -0.00000003   -42.99947220
   3   2s1/2  1/2  -1   1     -42.99947217     0.99840671     0.00000003
                 0.00000003   -42.99947214     0.00000000
   3   2p3/2 -3/2  -2   1     -35.60350148    -0.99813538    -0.00000002
                -0.00000002   -35.60350150
   3   2p3/2 -1/2  -2   1     -35.60350148    -0.33271179    -0.00000001    -0.00000002
                -0.00000001   -35.60350148
                 0.00000000   -35.60350148
                 0.00000000   -35.60350148
   3   2p1/2 -1/2   1   1     -36.12379244     0.33176164     0.00000001    -0.00000002
                 0.00000001   -36.12379243
                -0.00000000   -36.12379243
                -0.00000000   -36.12379243
   3   2p3/2  1/2  -2   1     -35.60350148     0.33271179     0.00000001    -0.00000002
                 0.00000001   -35.60350147
                 0.00000000   -35.60350147
            ******************************
   3   2p1/2  1/2   1   1     -36.12379244    -0.33176164    -0.00000001    -0.00000002
                -0.00000001   -36.12379244
                -0.00000000   -36.12379244
                 0.00000000   -36.12379244
   3   2p3/2  3/2  -2   1     -35.60350148     0.99813538     0.00000002
                 0.00000002   -35.60350145     0.00000000
   3   3s1/2 -1/2  -1   1      -3.94436889    -0.99966308    -0.00000008
                -0.00000008    -3.94436896
   3   3s1/2  1/2  -1   1      -3.94436889     0.99966308     0.00000008
                 0.00000008    -3.94436881     0.00000000
   3   3p3/2 -3/2  -2   1      -2.02615714    -0.99965504    -0.00000007
                -0.00000007    -2.02615721
   3   3p3/2 -1/2  -2   1      -2.02615714    -0.33321835    -0.00000002    -0.00000007
                -0.00000002    -2.02615716
                 0.00000000    -2.02615716
                 0.00000000    -2.02615716
   3   3p1/2 -1/2   1   1      -2.08765165     0.33304167     0.00000002    -0.00000007
                 0.00000002    -2.08765162
                -0.00000000    -2.08765162
                -0.00000000    -2.08765162
   3   3p3/2  1/2  -2   1      -2.02615714     0.33321835     0.00000002    -0.00000007
                 0.00000002    -2.02615711
                 0.00000000    -2.02615711
            ******************************
   3   3p1/2  1/2   1   1      -2.08765165    -0.33304167    -0.00000002    -0.00000007
                -0.00000002    -2.08765167
                -0.00000000    -2.08765167
                 0.00000000    -2.08765167
   3   3p3/2  3/2  -2   1      -2.02615714     0.99965504     0.00000007
                 0.00000007    -2.02615706     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    -392.04384810     -2023733.462    -0.991
   3   1s1/2  1/2  -1   1    -392.04384810      2023733.462     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99947220      -180157.990    -0.998
   3   2s1/2  1/2  -1   1     -42.99947214       180157.990     0.998
                                                      0.000    -0.000

   3   2p3/2 -3/2  -2   9     -35.60350150       -30276.041    -0.998
   3   2p3/2 -1/2  -2   1     -35.60350148       -10092.014    -0.333
   3   2p1/2 -1/2   1   4     -36.12379243       -53013.373     0.332
   3   2p3/2  1/2  -2   1     -35.60350147        10092.014     0.333
   3   2p1/2  1/2   1   1     -36.12379244        53013.373    -0.332
   3   2p3/2  3/2  -2   1     -35.60350145        30276.041     0.998
                                                      0.000     0.000

   3   3s1/2 -1/2  -1  10      -3.94436896       -25400.884    -1.000
   3   3s1/2  1/2  -1   2      -3.94436881        25400.883     1.000
                                                     -0.000     0.000

   3   3p3/2 -3/2  -2  14      -2.02615721        -3602.365    -1.000
   3   3p3/2 -1/2  -2   2      -2.02615716        -1200.788    -0.333
   3   3p1/2 -1/2   1   4      -2.08765162        -6327.451     0.333
   3   3p3/2  1/2  -2   2      -2.02615711         1200.788     0.333
   3   3p1/2  1/2   1   2      -2.08765167         6327.451    -0.333
   3   3p3/2  3/2  -2   2      -2.02615706         3602.365     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.21202221    -0.99014032     0.00000000
                 0.00000000  -430.21202220
   4   1s1/2  1/2  -1   1    -430.21202221     0.99014032    -0.00000000
                -0.00000000  -430.21202221     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05687263    -0.99823631     0.00000022
                 0.00000022   -48.05687240
   4   2s1/2  1/2  -1   1     -48.05687263     0.99823631    -0.00000022
                -0.00000022   -48.05687285     0.00000000
   4   2p3/2 -3/2  -2   1     -40.11153824    -0.99793364     0.00000018
                 0.00000018   -40.11153806
   4   2p3/2 -1/2  -2   1     -40.11153824    -0.33264455     0.00000006     0.00000016
                 0.00000006   -40.11153818
                 0.00000000   -40.11153818
                -0.00000000   -40.11153818
   4   2p1/2 -1/2   1   1     -40.74513437     0.33159013    -0.00000006     0.00000016
                -0.00000006   -40.74513443
                -0.00000000   -40.74513443
                 0.00000000   -40.74513443
   4   2p3/2  1/2  -2   1     -40.11153824     0.33264455    -0.00000006     0.00000016
                -0.00000006   -40.11153830
                 0.00000000   -40.11153830
            ******************************
   4   2p1/2  1/2   1   1     -40.74513437    -0.33159013     0.00000006     0.00000016
                 0.00000006   -40.74513431
                -0.00000000   -40.74513431
                -0.00000000   -40.74513431
   4   2p3/2  3/2  -2   1     -40.11153824     0.99793364    -0.00000018
                -0.00000018   -40.11153841     0.00000000
   4   3s1/2 -1/2  -1   1      -4.49567107    -0.99962124     0.00000051
                 0.00000051    -4.49567056
   4   3s1/2  1/2  -1   1      -4.49567107     0.99962124    -0.00000051
                -0.00000051    -4.49567157     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38833508    -0.99960886     0.00000049
                 0.00000049    -2.38833459
   4   3p3/2 -1/2  -2   1      -2.38833508    -0.33320295     0.00000016     0.00000046
                 0.00000016    -2.38833492
                 0.00000000    -2.38833492
                -0.00000000    -2.38833492
   4   3p1/2 -1/2   1   1      -2.46508115     0.33300230    -0.00000016     0.00000046
                -0.00000016    -2.46508131
                -0.00000000    -2.46508131
                 0.00000000    -2.46508131
   4   3p3/2  1/2  -2   1      -2.38833508     0.33320295    -0.00000016     0.00000046
                -0.00000016    -2.38833524
                 0.00000000    -2.38833524
            ******************************
   4   3p1/2  1/2   1   1      -2.46508115    -0.33300230     0.00000016     0.00000046
                 0.00000016    -2.46508099
                -0.00000000    -2.46508099
                -0.00000000    -2.46508099
   4   3p3/2  3/2  -2   1      -2.38833508     0.99960886    -0.00000049
                -0.00000049    -2.38833557     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    -430.21202220     -2312160.895    -0.990
   4   1s1/2  1/2  -1   1    -430.21202221      2312160.895     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.05687240      -209109.775    -0.998
   4   2s1/2  1/2  -1   2     -48.05687285       209109.773     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.11153806       -35186.695    -0.998
   4   2p3/2 -1/2  -2   3     -40.11153818       -11728.893    -0.333
   4   2p1/2 -1/2   1   5     -40.74513442       -61883.388     0.332
   4   2p3/2  1/2  -2   2     -40.11153830        11728.904     0.333
   4   2p1/2  1/2   1   2     -40.74513431        61883.378    -0.332
   4   2p3/2  3/2  -2   1     -40.11153842        35186.695     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.49567056       -29946.294    -1.000
   4   3s1/2  1/2  -1   2      -4.49567157        29946.295     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  14      -2.38833459        -4286.126    -1.000
   4   3p3/2 -1/2  -2   3      -2.38833492        -1428.693    -0.333
   4   3p1/2 -1/2   1   5      -2.46508132        -7565.238     0.333
   4   3p3/2  1/2  -2   2      -2.38833524         1428.724     0.333
   4   3p1/2  1/2   1   2      -2.46508099         7565.207    -0.333
   4   3p3/2  3/2  -2   2      -2.38833557         4286.126     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -109.39752081    -0.99720449    -0.00000000
                -0.00000000  -109.39752081
   5   1s1/2  1/2  -1   1    -109.39752081     0.99720449     0.00000000
                 0.00000000  -109.39752080     0.00000000
   5   2s1/2 -1/2  -1   1      -6.75809249    -0.99962115    -0.00000000
                -0.00000000    -6.75809249
   5   2s1/2  1/2  -1   1      -6.75809249     0.99962115     0.00000000
                 0.00000000    -6.75809249     0.00000000
   5   2p3/2 -3/2  -2   1      -3.96893409    -0.99958029    -0.00000000
                -0.00000000    -3.96893410
   5   2p3/2 -1/2  -2   1      -3.96893409    -0.33319343    -0.00000000    -0.00000000
                -0.00000000    -3.96893410
                 0.00000000    -3.96893410
                 0.00000000    -3.96893410
   5   2p1/2 -1/2   1   1      -4.00127182     0.33298178     0.00000000    -0.00000000
                 0.00000000    -4.00127182
                -0.00000000    -4.00127182
                -0.00000000    -4.00127182
   5   2p3/2  1/2  -2   1      -3.96893409     0.33319343     0.00000000    -0.00000000
                 0.00000000    -3.96893409
                 0.00000000    -3.96893409
            ******************************
   5   2p1/2  1/2   1   1      -4.00127182    -0.33298178    -0.00000000    -0.00000000
                -0.00000000    -4.00127182
                -0.00000000    -4.00127182
                 0.00000000    -4.00127182
   5   2p3/2  3/2  -2   1      -3.96893409     0.99958029     0.00000000
                 0.00000000    -3.96893409     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    -109.39752081      -345273.301    -0.997
   5   1s1/2  1/2  -1   1    -109.39752080       345273.301     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.75809249       -23343.664    -1.000
   5   2s1/2  1/2  -1   1      -6.75809249        23343.664     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.96893410        -3545.448    -1.000
   5   2p3/2 -1/2  -2   1      -3.96893410        -1181.816    -0.333
   5   2p1/2 -1/2   1   4      -4.00127182        -6007.823     0.333
   5   2p3/2  1/2  -2   1      -3.96893409         1181.816     0.333
   5   2p1/2  1/2   1   1      -4.00127182         6007.823    -0.333
   5   2p3/2  3/2  -2   1      -3.96893409         3545.448     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:  0.00000007

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.63647503    -0.99175392    -0.00000000
                -0.00000000  -355.63647503
   6   1s1/2  1/2  -1   1    -355.63647503     0.99175392     0.00000000
                 0.00000000  -355.63647503     0.00000000
   6   2s1/2 -1/2  -1   1     -38.14805849    -0.99856831     0.00000001
                 0.00000001   -38.14805849
   6   2s1/2  1/2  -1   1     -38.14805849     0.99856831    -0.00000001
                -0.00000001   -38.14805850     0.00000000
   6   2p3/2 -3/2  -2   1     -31.28080532    -0.99832686     0.00000001
                 0.00000001   -31.28080532
   6   2p3/2 -1/2  -2   1     -31.28080532    -0.33277562     0.00000000     0.00000001
                 0.00000000   -31.28080532
                 0.00000000   -31.28080532
                -0.00000000   -31.28080532
   6   2p1/2 -1/2   1   1     -31.70380051     0.33192416    -0.00000000     0.00000001
                -0.00000000   -31.70380052
                -0.00000000   -31.70380052
                 0.00000000   -31.70380052
   6   2p3/2  1/2  -2   1     -31.28080532     0.33277562    -0.00000000     0.00000001
                -0.00000000   -31.28080533
                 0.00000000   -31.28080533
            ******************************
   6   2p1/2  1/2   1   1     -31.70380051    -0.33192416     0.00000000     0.00000001
                 0.00000000   -31.70380051
                -0.00000000   -31.70380051
                -0.00000000   -31.70380051
   6   2p3/2  3/2  -2   1     -31.28080532     0.99832686    -0.00000001
                -0.00000001   -31.28080533     0.00000000
   6   3s1/2 -1/2  -1   1      -3.38243595    -0.99970409     0.00000002
                 0.00000002    -3.38243593
   6   3s1/2  1/2  -1   1      -3.38243595     0.99970409    -0.00000002
                -0.00000002    -3.38243597     0.00000000
   6   3p3/2 -3/2  -2   1      -1.64954467    -0.99970075     0.00000002
                 0.00000002    -1.64954465
   6   3p3/2 -1/2  -2   1      -1.64954467    -0.33323358     0.00000001     0.00000002
                 0.00000001    -1.64954466
                 0.00000000    -1.64954466
                -0.00000000    -1.64954466
   6   3p1/2 -1/2   1   1      -1.69772586     0.33308047    -0.00000001     0.00000002
                -0.00000001    -1.69772587
                -0.00000000    -1.69772587
                 0.00000000    -1.69772587
   6   3p3/2  1/2  -2   1      -1.64954467     0.33323358    -0.00000001     0.00000002
                -0.00000001    -1.64954468
                 0.00000000    -1.64954468
            ******************************
   6   3p1/2  1/2   1   1      -1.69772586    -0.33308047     0.00000001     0.00000002
                 0.00000001    -1.69772585
                -0.00000000    -1.69772585
                -0.00000000    -1.69772585
   6   3p3/2  3/2  -2   1      -1.64954467     0.99970075    -0.00000002
                -0.00000002    -1.64954469     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    -355.63647503     -1761354.666    -0.992
   6   1s1/2  1/2  -1   1    -355.63647503      1761354.666     0.992
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   8     -38.14805849      -154129.310    -0.999
   6   2s1/2  1/2  -1   1     -38.14805850       154129.310     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28080532       -25846.186    -0.998
   6   2p3/2 -1/2  -2   1     -31.28080532        -8615.395    -0.333
   6   2p1/2 -1/2   1   4     -31.70380051       -45067.600     0.332
   6   2p3/2  1/2  -2   1     -31.28080533         8615.395     0.333
   6   2p1/2  1/2   1   1     -31.70380051        45067.599    -0.332
   6   2p3/2  3/2  -2   1     -31.28080533        25846.186     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38243593       -21239.022    -1.000
   6   3s1/2  1/2  -1   2      -3.38243597        21239.022     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.64954465        -2970.485    -1.000
   6   3p3/2 -1/2  -2   2      -1.64954466         -990.162    -0.333
   6   3p1/2 -1/2   1   4      -1.69772587        -5194.136     0.333
   6   3p3/2  1/2  -2   2      -1.64954468          990.162     0.333
   6   3p1/2  1/2   1   2      -1.69772585         5194.136    -0.333
   6   3p3/2  3/2  -2   2      -1.64954469         2970.485     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: -0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.04384810    -0.99096564    -0.00000000
                -0.00000000  -392.04384810
   7   1s1/2  1/2  -1   1    -392.04384810     0.99096564     0.00000000
                 0.00000000  -392.04384810     0.00000000
   7   2s1/2 -1/2  -1   1     -42.99947217    -0.99840671    -0.00000003
                -0.00000003   -42.99947220
   7   2s1/2  1/2  -1   1     -42.99947217     0.99840671     0.00000003
                 0.00000003   -42.99947214     0.00000000
   7   2p3/2 -3/2  -2   1     -35.60350148    -0.99813538    -0.00000002
                -0.00000002   -35.60350150
   7   2p3/2 -1/2  -2   1     -35.60350148    -0.33271179    -0.00000001    -0.00000002
                -0.00000001   -35.60350148
                 0.00000000   -35.60350148
                 0.00000000   -35.60350148
   7   2p1/2 -1/2   1   1     -36.12379244     0.33176164     0.00000001    -0.00000002
                 0.00000001   -36.12379243
                -0.00000000   -36.12379243
                -0.00000000   -36.12379243
   7   2p3/2  1/2  -2   1     -35.60350148     0.33271179     0.00000001    -0.00000002
                 0.00000001   -35.60350147
                 0.00000000   -35.60350147
            ******************************
   7   2p1/2  1/2   1   1     -36.12379244    -0.33176164    -0.00000001    -0.00000002
                -0.00000001   -36.12379244
                -0.00000000   -36.12379244
                 0.00000000   -36.12379244
   7   2p3/2  3/2  -2   1     -35.60350148     0.99813538     0.00000002
                 0.00000002   -35.60350145     0.00000000
   7   3s1/2 -1/2  -1   1      -3.94436889    -0.99966308    -0.00000008
                -0.00000008    -3.94436896
   7   3s1/2  1/2  -1   1      -3.94436889     0.99966308     0.00000008
                 0.00000008    -3.94436881     0.00000000
   7   3p3/2 -3/2  -2   1      -2.02615714    -0.99965504    -0.00000007
                -0.00000007    -2.02615721
   7   3p3/2 -1/2  -2   1      -2.02615714    -0.33321835    -0.00000002    -0.00000007
                -0.00000002    -2.02615716
                 0.00000000    -2.02615716
                 0.00000000    -2.02615716
   7   3p1/2 -1/2   1   1      -2.08765165     0.33304167     0.00000002    -0.00000007
                 0.00000002    -2.08765162
                -0.00000000    -2.08765162
                -0.00000000    -2.08765162
   7   3p3/2  1/2  -2   1      -2.02615714     0.33321835     0.00000002    -0.00000007
                 0.00000002    -2.02615711
                 0.00000000    -2.02615711
            ******************************
   7   3p1/2  1/2   1   1      -2.08765165    -0.33304167    -0.00000002    -0.00000007
                -0.00000002    -2.08765167
                -0.00000000    -2.08765167
                 0.00000000    -2.08765167
   7   3p3/2  3/2  -2   1      -2.02615714     0.99965504     0.00000007
                 0.00000007    -2.02615706     0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04384810     -2023733.462    -0.991
   7   1s1/2  1/2  -1   1    -392.04384810      2023733.462     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -42.99947220      -180157.990    -0.998
   7   2s1/2  1/2  -1   1     -42.99947214       180157.990     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.60350150       -30276.041    -0.998
   7   2p3/2 -1/2  -2   1     -35.60350148       -10092.014    -0.333
   7   2p1/2 -1/2   1   4     -36.12379243       -53013.373     0.332
   7   2p3/2  1/2  -2   1     -35.60350147        10092.014     0.333
   7   2p1/2  1/2   1   1     -36.12379244        53013.373    -0.332
   7   2p3/2  3/2  -2   1     -35.60350145        30276.041     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94436896       -25400.884    -1.000
   7   3s1/2  1/2  -1   2      -3.94436881        25400.883     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.02615721        -3602.365    -1.000
   7   3p3/2 -1/2  -2   2      -2.02615716        -1200.788    -0.333
   7   3p1/2 -1/2   1   4      -2.08765162        -6327.451     0.333
   7   3p3/2  1/2  -2   2      -2.02615711         1200.788     0.333
   7   3p1/2  1/2   1   2      -2.08765167         6327.451    -0.333
   7   3p3/2  3/2  -2   2      -2.02615706         3602.365     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:  0.00000013

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.21202221    -0.99014032     0.00000000
                 0.00000000  -430.21202220
   8   1s1/2  1/2  -1   1    -430.21202221     0.99014032    -0.00000000
                -0.00000000  -430.21202221     0.00000000
   8   2s1/2 -1/2  -1   1     -48.05687262    -0.99823631     0.00000022
                 0.00000022   -48.05687240
   8   2s1/2  1/2  -1   1     -48.05687262     0.99823631    -0.00000022
                -0.00000022   -48.05687285     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11153824    -0.99793364     0.00000018
                 0.00000018   -40.11153806
   8   2p3/2 -1/2  -2   1     -40.11153824    -0.33264455     0.00000006     0.00000016
                 0.00000006   -40.11153818
                 0.00000000   -40.11153818
                -0.00000000   -40.11153818
   8   2p1/2 -1/2   1   1     -40.74513437     0.33159013    -0.00000006     0.00000016
                -0.00000006   -40.74513443
                -0.00000000   -40.74513443
                 0.00000000   -40.74513443
   8   2p3/2  1/2  -2   1     -40.11153824     0.33264455    -0.00000006     0.00000016
                -0.00000006   -40.11153830
                 0.00000000   -40.11153830
            ******************************
   8   2p1/2  1/2   1   1     -40.74513437    -0.33159013     0.00000006     0.00000016
                 0.00000006   -40.74513431
                -0.00000000   -40.74513431
                -0.00000000   -40.74513431
   8   2p3/2  3/2  -2   1     -40.11153824     0.99793364    -0.00000018
                -0.00000018   -40.11153841     0.00000000
   8   3s1/2 -1/2  -1   1      -4.49567107    -0.99962124     0.00000051
                 0.00000051    -4.49567056
   8   3s1/2  1/2  -1   1      -4.49567107     0.99962124    -0.00000051
                -0.00000051    -4.49567157     0.00000000
   8   3p3/2 -3/2  -2   1      -2.38833508    -0.99960886     0.00000049
                 0.00000049    -2.38833459
   8   3p3/2 -1/2  -2   1      -2.38833508    -0.33320295     0.00000016     0.00000046
                 0.00000016    -2.38833492
                 0.00000000    -2.38833492
                -0.00000000    -2.38833492
   8   3p1/2 -1/2   1   1      -2.46508115     0.33300230    -0.00000016     0.00000046
                -0.00000016    -2.46508131
                -0.00000000    -2.46508131
                 0.00000000    -2.46508131
   8   3p3/2  1/2  -2   1      -2.38833508     0.33320295    -0.00000016     0.00000046
                -0.00000016    -2.38833524
                 0.00000000    -2.38833524
            ******************************
   8   3p1/2  1/2   1   1      -2.46508115    -0.33300230     0.00000016     0.00000046
                 0.00000016    -2.46508099
                -0.00000000    -2.46508099
                -0.00000000    -2.46508099
   8   3p3/2  3/2  -2   1      -2.38833508     0.99960886    -0.00000049
                -0.00000049    -2.38833557     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    -430.21202220     -2312160.895    -0.990
   8   1s1/2  1/2  -1   1    -430.21202221      2312160.895     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.05687240      -209109.775    -0.998
   8   2s1/2  1/2  -1   2     -48.05687285       209109.773     0.998
                                                     -0.002     0.000

   8   2p3/2 -3/2  -2   9     -40.11153806       -35186.695    -0.998
   8   2p3/2 -1/2  -2   3     -40.11153818       -11728.893    -0.333
   8   2p1/2 -1/2   1   5     -40.74513442       -61883.388     0.332
   8   2p3/2  1/2  -2   2     -40.11153830        11728.904     0.333
   8   2p1/2  1/2   1   2     -40.74513431        61883.378    -0.332
   8   2p3/2  3/2  -2   1     -40.11153841        35186.695     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49567056       -29946.294    -1.000
   8   3s1/2  1/2  -1   2      -4.49567157        29946.295     1.000
                                                      0.001    -0.000

   8   3p3/2 -3/2  -2  14      -2.38833459        -4286.126    -1.000
   8   3p3/2 -1/2  -2   3      -2.38833492        -1428.693    -0.333
   8   3p1/2 -1/2   1   5      -2.46508132        -7565.238     0.333
   8   3p3/2  1/2  -2   2      -2.38833524         1428.724     0.333
   8   3p1/2  1/2   1   2      -2.46508099         7565.207    -0.333
   8   3p3/2  3/2  -2   2      -2.38833557         4286.126     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000000


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


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

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


 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

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

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

     NO thermal lattice vibrations NOR spin fluctuations to deal with

     setting of parameters and array dimensions

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


 497 E= 1.0587 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01172           0.00000          -0.00000           0.00000
 TOT  GF           5.30258           0.00000          -0.00000           0.00109
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01684          -0.00000          -0.00000           0.00000
 TOT  GF           7.62057          -0.00000          -0.00000           0.00034
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01146           0.00000           0.00000           0.00000
 TOT  GF           5.18805           0.00000           0.00000           0.00024
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00939          -0.00000          -0.00000           0.00000
 TOT  GF           4.24947          -0.00000          -0.00000           0.00127
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01172           0.00000          -0.00000           0.00000
 TOT  GF           5.30258           0.00000          -0.00000           0.00109
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01684          -0.00000          -0.00000           0.00000
 TOT  GF           7.62057          -0.00000          -0.00000           0.00034
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01146           0.00000           0.00000           0.00000
 TOT  GF           5.18805           0.00000           0.00000           0.00024
 -------------------------------------------------------------------------------

 497 E= 1.0587 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00939          -0.00000          -0.00000           0.00000
 TOT  GF           4.24947          -0.00000          -0.00000           0.00127
 ===============================================================================

 498 E= 1.0609 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02352           0.00000          -0.00000           0.00000
 TOT  GF           5.34318           0.00000          -0.00000           0.00107
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03345          -0.00000          -0.00000           0.00000
 TOT  GF           7.51934          -0.00000          -0.00000           0.00036
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02284           0.00000           0.00000           0.00000
 TOT  GF           5.15134           0.00000           0.00000           0.00025
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01874          -0.00000          -0.00000           0.00001
 TOT  GF           4.23444          -0.00000          -0.00000           0.00130
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02352           0.00000          -0.00000           0.00000
 TOT  GF           5.34318           0.00000          -0.00000           0.00107
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03345          -0.00000          -0.00000           0.00000
 TOT  GF           7.51934          -0.00000          -0.00000           0.00036
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02284           0.00000           0.00000           0.00000
 TOT  GF           5.15134           0.00000           0.00000           0.00025
 -------------------------------------------------------------------------------

 498 E= 1.0609 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01874          -0.00000          -0.00000           0.00001
 TOT  GF           4.23444          -0.00000          -0.00000           0.00130
 ===============================================================================

 499 E= 1.0631 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03542           0.00000          -0.00000           0.00001
 TOT  GF           5.38393           0.00000          -0.00000           0.00105
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04985          -0.00000          -0.00000           0.00000
 TOT  GF           7.42238          -0.00000          -0.00000           0.00037
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03415           0.00000           0.00000           0.00000
 TOT  GF           5.11648           0.00000           0.00000           0.00026
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02807          -0.00000          -0.00000           0.00001
 TOT  GF           4.22054          -0.00000          -0.00000           0.00134
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03542           0.00000          -0.00000           0.00001
 TOT  GF           5.38393           0.00000          -0.00000           0.00105
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04985          -0.00000          -0.00000           0.00000
 TOT  GF           7.42238          -0.00000          -0.00000           0.00037
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03415           0.00000           0.00000           0.00000
 TOT  GF           5.11648           0.00000           0.00000           0.00026
 -------------------------------------------------------------------------------

 499 E= 1.0631 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02807          -0.00000          -0.00000           0.00001
 TOT  GF           4.22054          -0.00000          -0.00000           0.00134
 ===============================================================================

 500 E= 1.0653 0.0100   L= 0   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01006           0.00000          -0.00000           0.00001
 SUM               1.32918           0.00000          -0.00000           0.00000
 MJ= -1/2          0.66459          -0.66456           0.00003          -2.47150
 MJ=  1/2          0.66459           0.66456          -0.00003           2.47150

 500 E= 1.0653 0.0100   L= 1   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01820           0.00000          -0.00000          -0.00000
 SUM               2.36752           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.39322          -0.39321          -0.39317          -0.15362
 MJ= -1/2          0.79054           0.00139          -0.39593          -0.31632
 MJ=  1/2          0.79054          -0.00139           0.39593           0.31632
 MJ=  3/2          0.39322           0.39321           0.39317           0.15362

 500 E= 1.0653 0.0100   L= 2   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01175           0.00000          -0.00000          -0.00000
 SUM               1.54445           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.14455          -0.14455          -0.28910          -0.00302
 MJ= -3/2          0.33991          -0.05272          -0.48349          -0.00972
 MJ= -1/2          0.28776           0.10331          -0.19552          -0.00405
 MJ=  1/2          0.28776          -0.10331           0.19552           0.00405
 MJ=  3/2          0.33991           0.05272           0.48349           0.00972
 MJ=  5/2          0.14455           0.14455           0.28910           0.00302

 500 E= 1.0653 0.0100   L= 3   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00140           0.00000           0.00000          -0.00000
 SUM               0.18359           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01302          -0.01302          -0.03905           0.00021
 MJ= -5/2          0.02698          -0.00115          -0.06687          -0.00016
 MJ= -3/2          0.02469           0.00348          -0.03877          -0.00013
 MJ= -1/2          0.02711          -0.00591          -0.01060           0.00003
 MJ=  1/2          0.02711           0.00591           0.01060          -0.00003
 MJ=  3/2          0.02469          -0.00348           0.03877           0.00013
 MJ=  5/2          0.02698           0.00115           0.06687           0.00016
 MJ=  7/2          0.01302           0.01302           0.03905          -0.00021

 500 E= 1.0653 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04141           0.00000          -0.00000           0.00001
 TOT  GF           5.42473           0.00000          -0.00000           0.00103
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00247           0.00000          -0.00000           0.00000
 SUM               0.32310           0.00000          -0.00000           0.00000
 MJ= -1/2          0.16155          -0.16154           0.00001          -0.86534
 MJ=  1/2          0.16155           0.16154          -0.00001           0.86534

 500 E= 1.0653 0.0100   L= 1   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00813           0.00000          -0.00000          -0.00000
 SUM               1.05269           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17473          -0.17472          -0.17470          -0.17166
 MJ= -1/2          0.35161           0.00073          -0.17614          -0.35603
 MJ=  1/2          0.35161          -0.00073           0.17614           0.35603
 MJ=  3/2          0.17473           0.17472           0.17470           0.17166

 500 E= 1.0653 0.0100   L= 2   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.04573          -0.00000          -0.00000           0.00000
 SUM               5.74164          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.57269          -0.57267          -1.14501          -0.33162
 MJ= -3/2          1.16764          -0.04961          -1.72618          -0.67147
 MJ= -1/2          1.13048           0.08200          -0.60609          -0.22746
 MJ=  1/2          1.13048          -0.08200           0.60609           0.22746
 MJ=  3/2          1.16764           0.04961           1.72618           0.67147
 MJ=  5/2          0.57269           0.57267           1.14501           0.33162

 500 E= 1.0653 0.0100   L= 3   IT=   2  Ti_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00162           0.00000           0.00000          -0.00000
 SUM               0.21208           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01520          -0.01520          -0.04559           0.00013
 MJ= -5/2          0.03096          -0.00076          -0.07702          -0.00036
 MJ= -3/2          0.02815           0.00361          -0.04402          -0.00023
 MJ= -1/2          0.03173          -0.00723          -0.01225           0.00000
 MJ=  1/2          0.03173           0.00723           0.01225          -0.00000
 MJ=  3/2          0.02815          -0.00361           0.04402           0.00023
 MJ=  5/2          0.03096           0.00076           0.07702           0.00036
 MJ=  7/2          0.01520           0.01520           0.04559          -0.00013

 500 E= 1.0653 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05795          -0.00000          -0.00000           0.00000
 TOT  GF           7.32951          -0.00000          -0.00000           0.00038
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00280           0.00000          -0.00000           0.00000
 SUM               0.36807           0.00000          -0.00000           0.00000
 MJ= -1/2          0.18403          -0.18402           0.00001          -1.00464
 MJ=  1/2          0.18403           0.18402          -0.00001           1.00464

 500 E= 1.0653 0.0100   L= 1   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00872          -0.00000          -0.00000          -0.00000
 SUM               1.12990          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18739          -0.18738          -0.18735          -0.17078
 MJ= -1/2          0.37757           0.00094          -0.18923          -0.35627
 MJ=  1/2          0.37757          -0.00094           0.18923           0.35627
 MJ=  3/2          0.18739           0.18738           0.18735           0.17078

 500 E= 1.0653 0.0100   L= 2   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.02671           0.00000           0.00000           0.00000
 SUM               3.38485           0.00000           0.00000           0.00000
 MJ= -5/2          0.33175          -0.33174          -0.66324          -0.25443
 MJ= -3/2          0.70837          -0.06417          -1.03012          -0.53086
 MJ= -1/2          0.65230           0.11413          -0.38310          -0.18259
 MJ=  1/2          0.65230          -0.11412           0.38310           0.18259
 MJ=  3/2          0.70837           0.06417           1.03012           0.53086
 MJ=  5/2          0.33175           0.33174           0.66324           0.25443

 500 E= 1.0653 0.0100   L= 3   IT=   3  V_1       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00153           0.00000           0.00000          -0.00000
 SUM               0.20057           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01437          -0.01437          -0.04311           0.00015
 MJ= -5/2          0.02928          -0.00073          -0.07284          -0.00030
 MJ= -3/2          0.02664           0.00341          -0.04165          -0.00020
 MJ= -1/2          0.03000          -0.00680          -0.01160           0.00001
 MJ=  1/2          0.03000           0.00680           0.01160          -0.00001
 MJ=  3/2          0.02664          -0.00341           0.04165           0.00020
 MJ=  5/2          0.02928           0.00073           0.07284           0.00030
 MJ=  7/2          0.01437           0.01437           0.04311          -0.00015

 500 E= 1.0653 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03976           0.00000           0.00000           0.00000
 TOT  GF           5.08339           0.00000           0.00000           0.00027
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00314           0.00000          -0.00000           0.00001
 SUM               0.41317           0.00000          -0.00000           0.00000
 MJ= -1/2          0.20659          -0.20658           0.00001          -1.15930
 MJ=  1/2          0.20659           0.20658          -0.00001           1.15930

 500 E= 1.0653 0.0100   L= 1   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00919           0.00000          -0.00000          -0.00000
 SUM               1.19188           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.19752          -0.19751          -0.19749          -0.17022
 MJ= -1/2          0.39842           0.00114          -0.19975          -0.35705
 MJ=  1/2          0.39842          -0.00114           0.19975           0.35705
 MJ=  3/2          0.19752           0.19751           0.19749           0.17022

 500 E= 1.0653 0.0100   L= 2   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01893          -0.00000          -0.00000          -0.00000
 SUM               2.41281          -0.00000          -0.00000          -0.00000
 MJ= -5/2          0.23500          -0.23499          -0.46978          -0.22122
 MJ= -3/2          0.51068          -0.05610          -0.73767          -0.46636
 MJ= -1/2          0.46072           0.09989          -0.28022          -0.16132
 MJ=  1/2          0.46073          -0.09989           0.28022           0.16132
 MJ=  3/2          0.51068           0.05610           0.73767           0.46636
 MJ=  5/2          0.23500           0.23499           0.46978           0.22122

 500 E= 1.0653 0.0100   L= 3   IT=   4  Cr_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00145           0.00000           0.00000          -0.00000
 SUM               0.18988           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01360          -0.01360          -0.04081           0.00017
 MJ= -5/2          0.02772          -0.00069          -0.06895          -0.00025
 MJ= -3/2          0.02522           0.00321          -0.03944          -0.00017
 MJ= -1/2          0.02839          -0.00641          -0.01099           0.00002
 MJ=  1/2          0.02839           0.00641           0.01099          -0.00002
 MJ=  3/2          0.02522          -0.00321           0.03944           0.00017
 MJ=  5/2          0.02772           0.00069           0.06895           0.00025
 MJ=  7/2          0.01360           0.01360           0.04081          -0.00017

 500 E= 1.0653 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03272          -0.00000          -0.00000           0.00001
 TOT  GF           4.20774          -0.00000          -0.00000           0.00137
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01006           0.00000          -0.00000           0.00001
 SUM               1.32918           0.00000          -0.00000           0.00000
 MJ= -1/2          0.66459          -0.66456           0.00003          -2.47150
 MJ=  1/2          0.66459           0.66456          -0.00003           2.47150

 500 E= 1.0653 0.0100   L= 1   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01820           0.00000          -0.00000          -0.00000
 SUM               2.36752           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.39322          -0.39321          -0.39317          -0.15362
 MJ= -1/2          0.79054           0.00139          -0.39593          -0.31632
 MJ=  1/2          0.79054          -0.00139           0.39593           0.31632
 MJ=  3/2          0.39322           0.39321           0.39317           0.15362

 500 E= 1.0653 0.0100   L= 2   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01175           0.00000          -0.00000          -0.00000
 SUM               1.54445           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.14455          -0.14455          -0.28910          -0.00302
 MJ= -3/2          0.33991          -0.05272          -0.48349          -0.00972
 MJ= -1/2          0.28776           0.10331          -0.19552          -0.00405
 MJ=  1/2          0.28776          -0.10331           0.19552           0.00405
 MJ=  3/2          0.33991           0.05272           0.48349           0.00972
 MJ=  5/2          0.14455           0.14455           0.28910           0.00302

 500 E= 1.0653 0.0100   L= 3   IT=   5  Al_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00140           0.00000           0.00000          -0.00000
 SUM               0.18359           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01302          -0.01302          -0.03905           0.00021
 MJ= -5/2          0.02698          -0.00115          -0.06687          -0.00016
 MJ= -3/2          0.02469           0.00348          -0.03877          -0.00013
 MJ= -1/2          0.02711          -0.00591          -0.01060           0.00003
 MJ=  1/2          0.02711           0.00591           0.01060          -0.00003
 MJ=  3/2          0.02469          -0.00348           0.03877           0.00013
 MJ=  5/2          0.02698           0.00115           0.06687           0.00016
 MJ=  7/2          0.01302           0.01302           0.03905          -0.00021

 500 E= 1.0653 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04141           0.00000          -0.00000           0.00001
 TOT  GF           5.42473           0.00000          -0.00000           0.00103
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00247           0.00000          -0.00000           0.00000
 SUM               0.32310           0.00000          -0.00000           0.00000
 MJ= -1/2          0.16155          -0.16154           0.00001          -0.86534
 MJ=  1/2          0.16155           0.16154          -0.00001           0.86534

 500 E= 1.0653 0.0100   L= 1   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00813           0.00000          -0.00000          -0.00000
 SUM               1.05269           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17473          -0.17472          -0.17470          -0.17166
 MJ= -1/2          0.35161           0.00073          -0.17614          -0.35603
 MJ=  1/2          0.35161          -0.00073           0.17614           0.35603
 MJ=  3/2          0.17473           0.17472           0.17470           0.17166

 500 E= 1.0653 0.0100   L= 2   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.04573          -0.00000          -0.00000           0.00000
 SUM               5.74164          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.57269          -0.57267          -1.14501          -0.33162
 MJ= -3/2          1.16764          -0.04961          -1.72618          -0.67147
 MJ= -1/2          1.13048           0.08200          -0.60609          -0.22746
 MJ=  1/2          1.13048          -0.08200           0.60609           0.22746
 MJ=  3/2          1.16764           0.04961           1.72618           0.67147
 MJ=  5/2          0.57269           0.57267           1.14501           0.33162

 500 E= 1.0653 0.0100   L= 3   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00162           0.00000           0.00000          -0.00000
 SUM               0.21208           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01520          -0.01520          -0.04559           0.00013
 MJ= -5/2          0.03096          -0.00076          -0.07702          -0.00036
 MJ= -3/2          0.02815           0.00361          -0.04402          -0.00023
 MJ= -1/2          0.03173          -0.00723          -0.01225           0.00000
 MJ=  1/2          0.03173           0.00723           0.01225          -0.00000
 MJ=  3/2          0.02815          -0.00361           0.04402           0.00023
 MJ=  5/2          0.03096           0.00076           0.07702           0.00036
 MJ=  7/2          0.01520           0.01520           0.04559          -0.00013

 500 E= 1.0653 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05795          -0.00000          -0.00000           0.00000
 TOT  GF           7.32951          -0.00000          -0.00000           0.00038
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00280           0.00000          -0.00000           0.00000
 SUM               0.36807           0.00000          -0.00000           0.00000
 MJ= -1/2          0.18403          -0.18402           0.00001          -1.00464
 MJ=  1/2          0.18403           0.18402          -0.00001           1.00464

 500 E= 1.0653 0.0100   L= 1   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00872          -0.00000          -0.00000          -0.00000
 SUM               1.12990          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18739          -0.18738          -0.18735          -0.17078
 MJ= -1/2          0.37757           0.00094          -0.18923          -0.35627
 MJ=  1/2          0.37757          -0.00094           0.18923           0.35627
 MJ=  3/2          0.18739           0.18738           0.18735           0.17078

 500 E= 1.0653 0.0100   L= 2   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.02671           0.00000           0.00000           0.00000
 SUM               3.38485           0.00000           0.00000           0.00000
 MJ= -5/2          0.33175          -0.33174          -0.66324          -0.25443
 MJ= -3/2          0.70837          -0.06417          -1.03012          -0.53086
 MJ= -1/2          0.65230           0.11413          -0.38310          -0.18259
 MJ=  1/2          0.65230          -0.11412           0.38310           0.18259
 MJ=  3/2          0.70837           0.06417           1.03012           0.53086
 MJ=  5/2          0.33175           0.33174           0.66324           0.25443

 500 E= 1.0653 0.0100   L= 3   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00153           0.00000           0.00000          -0.00000
 SUM               0.20057           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01437          -0.01437          -0.04311           0.00015
 MJ= -5/2          0.02928          -0.00073          -0.07284          -0.00030
 MJ= -3/2          0.02664           0.00341          -0.04165          -0.00020
 MJ= -1/2          0.03000          -0.00680          -0.01160           0.00001
 MJ=  1/2          0.03000           0.00680           0.01160          -0.00001
 MJ=  3/2          0.02664          -0.00341           0.04165           0.00020
 MJ=  5/2          0.02928           0.00073           0.07284           0.00030
 MJ=  7/2          0.01437           0.01437           0.04311          -0.00015

 500 E= 1.0653 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03976           0.00000           0.00000           0.00000
 TOT  GF           5.08339           0.00000           0.00000           0.00027
 -------------------------------------------------------------------------------

 500 E= 1.0653 0.0100   L= 0   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00314           0.00000          -0.00000           0.00001
 SUM               0.41317           0.00000          -0.00000           0.00000
 MJ= -1/2          0.20659          -0.20658           0.00001          -1.15930
 MJ=  1/2          0.20659           0.20658          -0.00001           1.15930

 500 E= 1.0653 0.0100   L= 1   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00919           0.00000          -0.00000          -0.00000
 SUM               1.19188           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.19752          -0.19751          -0.19749          -0.17022
 MJ= -1/2          0.39842           0.00114          -0.19975          -0.35705
 MJ=  1/2          0.39842          -0.00114           0.19975           0.35705
 MJ=  3/2          0.19752           0.19751           0.19749           0.17022

 500 E= 1.0653 0.0100   L= 2   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01893          -0.00000          -0.00000          -0.00000
 SUM               2.41281          -0.00000          -0.00000          -0.00000
 MJ= -5/2          0.23500          -0.23499          -0.46978          -0.22122
 MJ= -3/2          0.51068          -0.05610          -0.73767          -0.46636
 MJ= -1/2          0.46072           0.09989          -0.28022          -0.16132
 MJ=  1/2          0.46073          -0.09989           0.28022           0.16132
 MJ=  3/2          0.51068           0.05610           0.73767           0.46636
 MJ=  5/2          0.23500           0.23499           0.46978           0.22122

 500 E= 1.0653 0.0100   L= 3   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00145           0.00000           0.00000          -0.00000
 SUM               0.18988           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01360          -0.01360          -0.04081           0.00017
 MJ= -5/2          0.02772          -0.00069          -0.06895          -0.00025
 MJ= -3/2          0.02522           0.00321          -0.03944          -0.00017
 MJ= -1/2          0.02839          -0.00641          -0.01099           0.00002
 MJ=  1/2          0.02839           0.00641           0.01099          -0.00002
 MJ=  3/2          0.02522          -0.00321           0.03944           0.00017
 MJ=  5/2          0.02772           0.00069           0.06895           0.00025
 MJ=  7/2          0.01360           0.01360           0.04081          -0.00017

 500 E= 1.0653 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03272          -0.00000          -0.00000           0.00001
 TOT  GF           4.20774          -0.00000          -0.00000           0.00137
 -------------------------------------------------------------------------------
 TOT DOS          11.02268
     INT           0.08592          -0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    210.102 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        210.593 sec
                         WALL       210.626 sec

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

          program stopped regularly via STOP_REGULAR

