 

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


          programm execution  on    15/12/2025    at   12:09:01

          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  2.49935556355948  2.84185393531601
                    2  2.53303787676613  2.88015189329065


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.45957   2.49936    721   2.84185   0.020638843
           2    714   2.49239   2.53304    721   2.88015   0.020657436

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



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

    1    0.000001  -25.999933    0.000000    -43.999856    0.000000    -45.999847    0.000000
   31    0.000002  -25.999875    0.000000    -43.999733    0.000000    -45.999715   -0.000000
   61    0.000003  -25.999768    0.000000    -43.999503    0.000000    -45.999470    0.000000
   91    0.000006  -25.999569    0.000000    -43.999075    0.000000    -45.999013   -0.000000
  121    0.000012  -25.999198    0.000000    -43.998280    0.000000    -45.998164   -0.000000
  151    0.000022  -25.998510    0.000000    -43.996801    0.000000    -45.996585   -0.000000
  181    0.000041  -25.997230    0.000000    -43.994048    0.000000    -45.993645   -0.000000
  211    0.000076  -25.994852    0.000000    -43.988927    0.000000    -45.988177   -0.000000
  241    0.000142  -25.990431    0.000000    -43.979398    0.000000    -45.977999   -0.000000
  271    0.000263  -25.982210    0.000000    -43.961659    0.000000    -45.959051   -0.000000
  301    0.000489  -25.966915    0.000000    -43.928623    0.000000    -45.923757   -0.000000
  331    0.000908  -25.938442    0.000000    -43.867036    0.000000    -45.857952   -0.000000
  361    0.001686  -25.885363    0.000000    -43.752057    0.000000    -45.735078   -0.000000
  391    0.003131  -25.786217    0.000000    -43.537002    0.000000    -45.505236   -0.000000
  421    0.005816  -25.600566    0.000000    -43.134450    0.000000    -45.075077   -0.000000
  451    0.010802  -25.252583    0.000000    -42.384849    0.000000    -44.274833   -0.000000
  481    0.020063  -24.605026    0.000000    -41.020903    0.000000    -42.822543   -0.000000
  511    0.037265  -23.436853    0.000000    -38.676890    0.000000    -40.337758   -0.000000
  541    0.069215  -21.480402    0.000000    -34.978741   -0.000000    -36.431302   -0.000000
  571    0.128559  -18.526330    0.000000    -29.653237    0.000000    -30.826863    0.000000
  601    0.238782  -14.477891    0.000000    -22.882711    0.000000    -23.725331    0.000000
  631    0.443508   -9.641678    0.000000    -15.618465    0.000000    -16.070794    0.000000
  661    0.823762   -5.198054   -0.000000     -8.609954    0.000000     -8.624180    0.000001
  691    1.530036   -1.826897    0.000000     -2.826202    0.000000     -2.678991    0.000001
  721    2.841854    0.054226   -0.000000     -0.147018    0.000000      0.024762    0.000000
  721    2.841854    0.054226   -0.000000     -0.147018    0.000000      0.024762    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  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074    0.000000
  121    0.000012  -47.998045   -0.000000    -25.999197   -0.000000    -43.998276    0.000000
  151    0.000022  -47.996362   -0.000000    -25.998506   -0.000000    -43.996792    0.000000
  181    0.000041  -47.993230   -0.000000    -25.997222   -0.000000    -43.994029    0.000000
  211    0.000076  -47.987403   -0.000000    -25.994834   -0.000000    -43.988885    0.000000
  241    0.000142  -47.976556   -0.000000    -25.990391   -0.000000    -43.979308    0.000000
  271    0.000263  -47.956360   -0.000000    -25.982125   -0.000000    -43.961471    0.000000
  301    0.000489  -47.918735   -0.000000    -25.966740   -0.000000    -43.928232    0.000000
  331    0.000908  -47.848575   -0.000000    -25.938080   -0.000000    -43.866232    0.000000
  361    0.001686  -47.717549   -0.000000    -25.884624   -0.000000    -43.750414    0.000000
  391    0.003131  -47.472439   -0.000000    -25.784714   -0.000000    -43.533664    0.000000
  421    0.005816  -47.013794   -0.000000    -25.597520   -0.000000    -43.127715    0.000000
  451    0.010802  -46.161393   -0.000000    -25.246454   -0.000000    -42.371477    0.000000
  481    0.020063  -44.618461   -0.000000    -24.592934   -0.000000    -40.995438    0.000000
  511    0.037265  -41.989575   -0.000000    -23.414257   -0.000000    -38.632140    0.000000
  541    0.069215  -37.868987   -0.000000    -21.442308   -0.000000    -34.907119    0.000000
  571    0.128559  -31.975920    0.000000    -18.468602    0.000000    -29.551019    0.000000
  601    0.238782  -24.525415    0.000000    -14.400817    0.000000    -22.758067    0.000000
  631    0.443508  -16.447862    0.000001     -9.555299   -0.000000    -15.490534   -0.000000
  661    0.823762   -8.554224    0.000001     -5.132982   -0.000000     -8.493516   -0.000000
  691    1.530036   -2.511896    0.000002     -1.771107    0.000000     -2.746656   -0.000000
  721    2.841854    0.189239    0.000000      0.110486    0.000000     -0.093944    0.000000
  721    2.841854    0.189239    0.000000      0.110486    0.000000     -0.093944    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  -45.998160    0.000000    -47.998041    0.000000
  151    0.000022  -45.996575    0.000000    -47.996352    0.000000
  181    0.000041  -45.993625    0.000000    -47.993208    0.000000
  211    0.000076  -45.988132    0.000000    -47.987354    0.000000
  241    0.000142  -45.977903    0.000000    -47.976452    0.000000
  271    0.000263  -45.958849    0.000000    -47.956143    0.000000
  301    0.000489  -45.923338    0.000000    -47.918285    0.000000
  331    0.000908  -45.857091    0.000000    -47.847650    0.000000
  361    0.001686  -45.733319    0.000000    -47.715660    0.000000
  391    0.003131  -45.501663    0.000000    -47.468604    0.000000
  421    0.005816  -45.067870    0.000000    -47.006065    0.000000
  451    0.010802  -44.260546    0.000000    -46.146103    0.000000
  481    0.020063  -42.795436    0.000000    -44.589555    0.000000
  511    0.037265  -40.290345    0.000000    -41.939214    0.000000
  541    0.069215  -36.355587    0.000000    -37.788652    0.000000
  571    0.128559  -30.719109    0.000000    -31.861583   -0.000000
  601    0.238782  -23.594215   -0.000000    -24.385819   -0.000000
  631    0.443508  -15.933839   -0.000000    -16.299072   -0.000001
  661    0.823762   -8.498836   -0.000000     -8.416843   -0.000002
  691    1.530036   -2.599341   -0.000001     -2.426935   -0.000003
  721    2.841854    0.077411    0.000000      0.246072   -0.000000
  721    2.841854    0.077411    0.000000      0.246072   -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 2.8419  1   4                     1    1   1
                                               1 Al     3 0.40
                                               2 Ti     4 0.12
                                               3 V      5 0.22
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8802  1   4                     2    1   2
                                               5 Al     3 0.10
                                               6 Ti     4 0.38
                                               7 V      5 0.28
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4994  2.8419   1  0.400   1
     2  Ti_1    4   4  18   1   2.4994  2.8419   1  0.116   1
     3  V_1     4   5  18   1   2.4994  2.8419   1  0.218   1
     4  Cr_1    4   6  18   1   2.4994  2.8419   1  0.266   1
     5  Al_2    4   3  10   2   2.5330  2.8802   1  0.100   2
     6  Ti_2    4   4  18   2   2.5330  2.8802   1  0.384   2
     7  V_2     4   5  18   2   2.5330  2.8802   1  0.282   2
     8  Cr_2    4   6  18   2   2.5330  2.8802   1  0.234   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     :   -0.036249
          E_max     :    1.066230
          Im(E)     :    0.010000
          E_Fermi   :    0.698737
  

 *******************************************************************************
                                   <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_eta0.6.pot_new
          DOS       :  (10) AlTiVCr_eta0.6_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    -109.38929979    -0.99720450    -0.00000000
                -0.00000000  -109.38929979
   1   1s1/2  1/2  -1   1    -109.38929979     0.99720450     0.00000000
                 0.00000000  -109.38929978     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75230238    -0.99962124    -0.00000000
                -0.00000000    -6.75230238
   1   2s1/2  1/2  -1   1      -6.75230238     0.99962124     0.00000000
                 0.00000000    -6.75230238     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96307492    -0.99958043    -0.00000000
                -0.00000000    -3.96307492
   1   2p3/2 -1/2  -2   1      -3.96307492    -0.33319348    -0.00000000    -0.00000000
                -0.00000000    -3.96307492
                 0.00000000    -3.96307492
            ******************************
   1   2p1/2 -1/2   1   1      -3.99540058     0.33298189     0.00000000    -0.00000000
                 0.00000000    -3.99540058
                -0.00000000    -3.99540058
                -0.00000000    -3.99540058
   1   2p3/2  1/2  -2   1      -3.96307492     0.33319348     0.00000000    -0.00000000
                 0.00000000    -3.96307491
                 0.00000000    -3.96307491
                -0.00000000    -3.96307491
   1   2p1/2  1/2   1   1      -3.99540058    -0.33298189    -0.00000000    -0.00000000
                -0.00000000    -3.99540058
                -0.00000000    -3.99540058
                 0.00000000    -3.99540058
   1   2p3/2  3/2  -2   1      -3.96307492     0.99958043     0.00000000
                 0.00000000    -3.96307491     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    -109.38929979      -345271.879    -0.997
   1   1s1/2  1/2  -1   1    -109.38929978       345271.879     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75230238       -23338.528    -1.000
   1   2s1/2  1/2  -1   1      -6.75230238        23338.528     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96307492        -3544.220    -1.000
   1   2p3/2 -1/2  -2   1      -3.96307492        -1181.407    -0.333
   1   2p1/2 -1/2   1   4      -3.99540058        -6005.763     0.333
   1   2p3/2  1/2  -2   1      -3.96307491         1181.407     0.333
   1   2p1/2  1/2   1   1      -3.99540058         6005.763    -0.333
   1   2p3/2  3/2  -2   1      -3.96307491         3544.220     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:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.62506945    -0.99175392    -0.00000000
                -0.00000000  -355.62506945
   2   1s1/2  1/2  -1   1    -355.62506945     0.99175392     0.00000000
                 0.00000000  -355.62506945     0.00000000
   2   2s1/2 -1/2  -1   1     -38.13584020    -0.99856830    -0.00000005
                -0.00000005   -38.13584025
   2   2s1/2  1/2  -1   1     -38.13584020     0.99856830     0.00000005
                 0.00000005   -38.13584015     0.00000000
   2   2p3/2 -3/2  -2   1     -31.26867207    -0.99832685    -0.00000004
                -0.00000004   -31.26867210
   2   2p3/2 -1/2  -2   1     -31.26867207    -0.33277562    -0.00000001    -0.00000004
                -0.00000001   -31.26867208
                 0.00000000   -31.26867208
            ******************************
   2   2p1/2 -1/2   1   1     -31.69167153     0.33192415     0.00000001    -0.00000004
                 0.00000001   -31.69167152
                -0.00000000   -31.69167152
                -0.00000000   -31.69167152
   2   2p3/2  1/2  -2   1     -31.26867207     0.33277562     0.00000001    -0.00000004
                 0.00000001   -31.26867205
                 0.00000000   -31.26867205
                -0.00000000   -31.26867205
   2   2p1/2  1/2   1   1     -31.69167153    -0.33192415    -0.00000001    -0.00000004
                -0.00000001   -31.69167154
                -0.00000000   -31.69167154
                 0.00000000   -31.69167154
   2   2p3/2  3/2  -2   1     -31.26867207     0.99832685     0.00000004
                 0.00000004   -31.26867203    -0.00000000
   2   3s1/2 -1/2  -1   1      -3.37274885    -0.99970430    -0.00000014
                -0.00000014    -3.37274900
   2   3s1/2  1/2  -1   1      -3.37274885     0.99970430     0.00000014
                 0.00000014    -3.37274871     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64060319    -0.99970110    -0.00000014
                -0.00000014    -1.64060333
   2   3p3/2 -1/2  -2   1      -1.64060319    -0.33323370    -0.00000005    -0.00000013
                -0.00000005    -1.64060323
                 0.00000000    -1.64060323
            ******************************
   2   3p1/2 -1/2   1   1      -1.68871701     0.33308073     0.00000005    -0.00000013
                 0.00000005    -1.68871697
                -0.00000000    -1.68871697
                -0.00000000    -1.68871697
   2   3p3/2  1/2  -2   1      -1.64060319     0.33323370     0.00000005    -0.00000013
                 0.00000005    -1.64060314
                 0.00000000    -1.64060314
                -0.00000000    -1.64060314
   2   3p1/2  1/2   1   1      -1.68871701    -0.33308073    -0.00000005    -0.00000013
                -0.00000005    -1.68871706
                -0.00000000    -1.68871706
                 0.00000000    -1.68871706
   2   3p3/2  3/2  -2   1      -1.64060319     0.99970110     0.00000014
                 0.00000014    -1.64060304     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    -355.62506945     -1761355.325    -0.992
   2   1s1/2  1/2  -1   1    -355.62506945      1761355.325     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13584025      -154129.722    -0.999
   2   2s1/2  1/2  -1   1     -38.13584015       154129.723     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.26867210       -25846.399    -0.998
   2   2p3/2 -1/2  -2   3     -31.26867208        -8615.468    -0.333
   2   2p1/2 -1/2   1   6     -31.69167152       -45067.980     0.332
   2   2p3/2  1/2  -2   2     -31.26867205         8615.465     0.333
   2   2p1/2  1/2   1   2     -31.69167154        45067.983    -0.332
   2   2p3/2  3/2  -2   1     -31.26867203        25846.399     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37274900       -21224.902    -1.000
   2   3s1/2  1/2  -1   2      -3.37274871        21224.902     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64060333        -2967.222    -1.000
   2   3p3/2 -1/2  -2   3      -1.64060323         -989.079    -0.333
   2   3p1/2 -1/2   1   5      -1.68871697        -5188.571     0.333
   2   3p3/2  1/2  -2   6      -1.64060314          989.069     0.333
   2   3p1/2  1/2   1   2      -1.68871706         5188.581    -0.333
   2   3p3/2  3/2  -2   2      -1.64060305         2967.222     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.03353536    -0.99096564    -0.00000000
                -0.00000000  -392.03353536
   3   1s1/2  1/2  -1   1    -392.03353536     0.99096564     0.00000000
                 0.00000000  -392.03353535     0.00000000
   3   2s1/2 -1/2  -1   1     -42.98893002    -0.99840671    -0.00000034
                -0.00000034   -42.98893035
   3   2s1/2  1/2  -1   1     -42.98893002     0.99840671     0.00000034
                 0.00000034   -42.98892968     0.00000000
   3   2p3/2 -3/2  -2   1     -35.59298903    -0.99813538    -0.00000027
                -0.00000027   -35.59298930
   3   2p3/2 -1/2  -2   1     -35.59298903    -0.33271179    -0.00000009    -0.00000025
                -0.00000009   -35.59298912
                 0.00000000   -35.59298912
            ******************************
   3   2p1/2 -1/2   1   1     -36.11328113     0.33176164     0.00000009    -0.00000025
                 0.00000009   -36.11328105
                -0.00000000   -36.11328105
                -0.00000000   -36.11328105
   3   2p3/2  1/2  -2   1     -35.59298903     0.33271179     0.00000009    -0.00000025
                 0.00000009   -35.59298894
                 0.00000000   -35.59298894
                -0.00000000   -35.59298894
   3   2p1/2  1/2   1   1     -36.11328113    -0.33176164    -0.00000009    -0.00000025
                -0.00000009   -36.11328122
                -0.00000000   -36.11328122
                 0.00000000   -36.11328122
   3   2p3/2  3/2  -2   1     -35.59298903     0.99813538     0.00000027
                 0.00000027   -35.59298876     0.00000000
   3   3s1/2 -1/2  -1   1      -3.93546968    -0.99966323    -0.00000088
                -0.00000088    -3.93547055
   3   3s1/2  1/2  -1   1      -3.93546968     0.99966323     0.00000088
                 0.00000088    -3.93546880     0.00000000
   3   3p3/2 -3/2  -2   1      -2.01777269    -0.99965530    -0.00000086
                -0.00000086    -2.01777355
   3   3p3/2 -1/2  -2   1      -2.01777269    -0.33321843    -0.00000029    -0.00000081
                -0.00000029    -2.01777297
                 0.00000000    -2.01777297
            ******************************
   3   3p1/2 -1/2   1   1      -2.07921353     0.33304187     0.00000029    -0.00000081
                 0.00000029    -2.07921324
                -0.00000000    -2.07921324
                -0.00000000    -2.07921324
   3   3p3/2  1/2  -2   1      -2.01777269     0.33321843     0.00000029    -0.00000081
                 0.00000029    -2.01777240
                 0.00000000    -2.01777240
                -0.00000000    -2.01777240
   3   3p1/2  1/2   1   1      -2.07921353    -0.33304187    -0.00000029    -0.00000081
                -0.00000029    -2.07921382
                -0.00000000    -2.07921382
                 0.00000000    -2.07921382
   3   3p3/2  3/2  -2   1      -2.01777269     0.99965530     0.00000086
                 0.00000086    -2.01777183    -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    -392.03353536     -2023733.334    -0.991
   3   1s1/2  1/2  -1   1    -392.03353535      2023733.334     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98893035      -180157.951    -0.998
   3   2s1/2  1/2  -1   2     -42.98892968       180157.955     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59298930       -30276.092    -0.998
   3   2p3/2 -1/2  -2   3     -35.59298912       -10092.039    -0.333
   3   2p1/2 -1/2   1   5     -36.11328104       -53013.460     0.332
   3   2p3/2  1/2  -2   2     -35.59298894        10092.022     0.333
   3   2p1/2  1/2   1   2     -36.11328122        53013.476    -0.332
   3   2p3/2  3/2  -2   1     -35.59298876        30276.093     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93547055       -25390.278    -1.000
   3   3s1/2  1/2  -1   2      -3.93546880        25390.277     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01777355        -3599.780    -1.000
   3   3p3/2 -1/2  -2   3      -2.01777297        -1199.955    -0.333
   3   3p1/2 -1/2   1   5      -2.07921324        -6323.027     0.333
   3   3p3/2  1/2  -2   2      -2.01777240         1199.898     0.333
   3   3p1/2  1/2   1   2      -2.07921382         6323.084    -0.333
   3   3p3/2  3/2  -2   2      -2.01777183         3599.779     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.20577145    -0.99014032    -0.00000001
                -0.00000001  -430.20577145
   4   1s1/2  1/2  -1   1    -430.20577145     0.99014032     0.00000001
                 0.00000001  -430.20577144     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05104386    -0.99823631    -0.00000056
                -0.00000056   -48.05104441
   4   2s1/2  1/2  -1   1     -48.05104386     0.99823631     0.00000056
                 0.00000056   -48.05104330     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10567770    -0.99793365    -0.00000044
                -0.00000044   -40.10567814
   4   2p3/2 -1/2  -2   1     -40.10567770    -0.33264455    -0.00000015    -0.00000041
                -0.00000015   -40.10567785
                 0.00000000   -40.10567785
            ******************************
   4   2p1/2 -1/2   1   1     -40.73927070     0.33159014     0.00000014    -0.00000041
                 0.00000014   -40.73927056
                -0.00000000   -40.73927056
                -0.00000000   -40.73927056
   4   2p3/2  1/2  -2   1     -40.10567770     0.33264455     0.00000015    -0.00000041
                 0.00000015   -40.10567756
                 0.00000000   -40.10567756
                -0.00000000   -40.10567756
   4   2p1/2  1/2   1   1     -40.73927070    -0.33159014    -0.00000014    -0.00000041
                -0.00000014   -40.73927085
                -0.00000000   -40.73927085
                 0.00000000   -40.73927085
   4   2p3/2  3/2  -2   1     -40.10567770     0.99793365     0.00000044
                 0.00000044   -40.10567727     0.00000000
   4   3s1/2 -1/2  -1   1      -4.49050204    -0.99962131    -0.00000131
                -0.00000131    -4.49050335
   4   3s1/2  1/2  -1   1      -4.49050204     0.99962131     0.00000131
                 0.00000131    -4.49050073     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38344892    -0.99960900    -0.00000127
                -0.00000127    -2.38345019
   4   3p3/2 -1/2  -2   1      -2.38344892    -0.33320300    -0.00000042    -0.00000120
                -0.00000042    -2.38344934
                 0.00000000    -2.38344934
            ******************************
   4   3p1/2 -1/2   1   1      -2.46016269     0.33300241     0.00000043    -0.00000120
                 0.00000043    -2.46016227
                -0.00000000    -2.46016227
                -0.00000000    -2.46016227
   4   3p3/2  1/2  -2   1      -2.38344892     0.33320300     0.00000042    -0.00000120
                 0.00000042    -2.38344850
                 0.00000000    -2.38344850
                -0.00000000    -2.38344850
   4   3p1/2  1/2   1   1      -2.46016269    -0.33300241    -0.00000043    -0.00000120
                -0.00000043    -2.46016312
                -0.00000000    -2.46016312
                 0.00000000    -2.46016312
   4   3p3/2  3/2  -2   1      -2.38344892     0.99960900     0.00000127
                 0.00000127    -2.38344765     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    -430.20577145     -2312159.717    -0.990
   4   1s1/2  1/2  -1   1    -430.20577144      2312159.717     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05104442      -209109.178    -0.998
   4   2s1/2  1/2  -1   2     -48.05104330       209109.184     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10567814       -35186.545    -0.998
   4   2p3/2 -1/2  -2   3     -40.10567785       -11728.862    -0.333
   4   2p1/2 -1/2   1   5     -40.73927056       -61883.106     0.332
   4   2p3/2  1/2  -2   2     -40.10567756        11728.835     0.333
   4   2p1/2  1/2   1   2     -40.73927084        61883.132    -0.332
   4   2p3/2  3/2  -2   1     -40.10567727        35186.546     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050335       -29940.828    -1.000
   4   3s1/2  1/2  -1   2      -4.49050073        29940.825     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  14      -2.38345019        -4284.671    -1.000
   4   3p3/2 -1/2  -2   3      -2.38344934        -1428.264    -0.333
   4   3p1/2 -1/2   1   5      -2.46016227        -7562.723     0.333
   4   3p3/2  1/2  -2   2      -2.38344850         1428.184     0.333
   4   3p1/2  1/2   1   2      -2.46016312         7562.804    -0.333
   4   3p3/2  3/2  -2   2      -2.38344765         4284.671     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          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    -109.40873433    -0.99720448     0.00000000
                 0.00000000  -109.40873433
   5   1s1/2  1/2  -1   1    -109.40873433     0.99720448    -0.00000000
                -0.00000000  -109.40873433     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76666512    -0.99962106     0.00000001
                 0.00000001    -6.76666512
   5   2s1/2  1/2  -1   1      -6.76666512     0.99962106    -0.00000001
                -0.00000001    -6.76666513     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97758256    -0.99958015     0.00000000
                 0.00000000    -3.97758256
   5   2p3/2 -1/2  -2   1      -3.97758256    -0.33319338     0.00000000     0.00000000
                 0.00000000    -3.97758256
                 0.00000000    -3.97758256
            ******************************
   5   2p1/2 -1/2   1   1      -4.00993334     0.33298166    -0.00000000     0.00000000
                -0.00000000    -4.00993334
                -0.00000000    -4.00993334
                 0.00000000    -4.00993334
   5   2p3/2  1/2  -2   1      -3.97758256     0.33319338    -0.00000000     0.00000000
                -0.00000000    -3.97758256
                 0.00000000    -3.97758256
                 0.00000000    -3.97758256
   5   2p1/2  1/2   1   1      -4.00993334    -0.33298166     0.00000000     0.00000000
                 0.00000000    -4.00993333
                -0.00000000    -4.00993333
                -0.00000000    -4.00993333
   5   2p3/2  3/2  -2   1      -3.97758256     0.99958015    -0.00000000
                -0.00000000    -3.97758257    -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    -109.40873433      -345274.863    -0.997
   5   1s1/2  1/2  -1   1    -109.40873433       345274.863     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76666512       -23349.225    -1.000
   5   2s1/2  1/2  -1   1      -6.76666513        23349.225     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97758256        -3546.779    -1.000
   5   2p3/2 -1/2  -2   1      -3.97758256        -1182.260    -0.333
   5   2p1/2 -1/2   1   4      -4.00993334        -6010.056     0.333
   5   2p3/2  1/2  -2   1      -3.97758256         1182.260     0.333
   5   2p1/2  1/2   1   1      -4.00993333         6010.056    -0.333
   5   2p3/2  3/2  -2   1      -3.97758257         3546.779     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:  0.00000012

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.64568291    -0.99175392    -0.00000000
                -0.00000000  -355.64568292
   6   1s1/2  1/2  -1   1    -355.64568291     0.99175392     0.00000000
                 0.00000000  -355.64568291     0.00000000
   6   2s1/2 -1/2  -1   1     -38.15818703    -0.99856831     0.00000001
                 0.00000001   -38.15818702
   6   2s1/2  1/2  -1   1     -38.15818703     0.99856831    -0.00000001
                -0.00000001   -38.15818704     0.00000000
   6   2p3/2 -3/2  -2   1     -31.29083756    -0.99832687     0.00000001
                 0.00000001   -31.29083756
   6   2p3/2 -1/2  -2   1     -31.29083756    -0.33277562     0.00000000     0.00000001
                 0.00000000   -31.29083756
                 0.00000000   -31.29083756
            ******************************
   6   2p1/2 -1/2   1   1     -31.71382789     0.33192417    -0.00000000     0.00000001
                -0.00000000   -31.71382789
                -0.00000000   -31.71382789
                 0.00000000   -31.71382789
   6   2p3/2  1/2  -2   1     -31.29083756     0.33277562    -0.00000000     0.00000001
                -0.00000000   -31.29083757
                 0.00000000   -31.29083757
                 0.00000000   -31.29083757
   6   2p1/2  1/2   1   1     -31.71382789    -0.33192417     0.00000000     0.00000001
                 0.00000000   -31.71382789
                -0.00000000   -31.71382789
                -0.00000000   -31.71382789
   6   2p3/2  3/2  -2   1     -31.29083756     0.99832687    -0.00000001
                -0.00000001   -31.29083757     0.00000000
   6   3s1/2 -1/2  -1   1      -3.38989162    -0.99970387     0.00000004
                 0.00000004    -3.38989159
   6   3s1/2  1/2  -1   1      -3.38989162     0.99970387    -0.00000004
                -0.00000004    -3.38989166     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65624882    -0.99970040     0.00000003
                 0.00000003    -1.65624879
   6   3p3/2 -1/2  -2   1      -1.65624882    -0.33323347     0.00000001     0.00000003
                 0.00000001    -1.65624881
                 0.00000000    -1.65624881
            ******************************
   6   3p1/2 -1/2   1   1      -1.70449820     0.33308019    -0.00000001     0.00000003
                -0.00000001    -1.70449821
                -0.00000000    -1.70449821
                 0.00000000    -1.70449821
   6   3p3/2  1/2  -2   1      -1.65624882     0.33323347    -0.00000001     0.00000003
                -0.00000001    -1.65624883
                 0.00000000    -1.65624883
                 0.00000000    -1.65624883
   6   3p1/2  1/2   1   1      -1.70449820    -0.33308019     0.00000001     0.00000003
                 0.00000001    -1.70449819
                -0.00000000    -1.70449819
                -0.00000000    -1.70449819
   6   3p3/2  3/2  -2   1      -1.65624882     0.99970040    -0.00000003
                -0.00000003    -1.65624886     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    -355.64568292     -1761353.914    -0.992
   6   1s1/2  1/2  -1   1    -355.64568291      1761353.914     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15818702      -154128.832    -0.999
   6   2s1/2  1/2  -1   1     -38.15818704       154128.831     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.29083756       -25845.942    -0.998
   6   2p3/2 -1/2  -2   1     -31.29083756        -8615.314    -0.333
   6   2p1/2 -1/2   1   4     -31.71382789       -45067.164     0.332
   6   2p3/2  1/2  -2   1     -31.29083757         8615.314     0.333
   6   2p1/2  1/2   1   1     -31.71382789        45067.164    -0.332
   6   2p3/2  3/2  -2   1     -31.29083757        25845.942     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38989159       -21253.739    -1.000
   6   3s1/2  1/2  -1   2      -3.38989166        21253.739     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65624879        -2973.870    -1.000
   6   3p3/2 -1/2  -2   2      -1.65624881         -991.290    -0.333
   6   3p1/2 -1/2   1   4      -1.70449821        -5199.910     0.333
   6   3p3/2  1/2  -2   2      -1.65624883          991.290     0.333
   6   3p1/2  1/2   1   2      -1.70449819         5199.910    -0.333
   6   3p3/2  3/2  -2   2      -1.65624886         2973.870     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:  0.00000005

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.05314729    -0.99096564    -0.00000000
                -0.00000000  -392.05314729
   7   1s1/2  1/2  -1   1    -392.05314729     0.99096564     0.00000000
                 0.00000000  -392.05314729     0.00000000
   7   2s1/2 -1/2  -1   1     -43.00904955    -0.99840671     0.00000019
                 0.00000019   -43.00904936
   7   2s1/2  1/2  -1   1     -43.00904955     0.99840671    -0.00000019
                -0.00000019   -43.00904974     0.00000000
   7   2p3/2 -3/2  -2   1     -35.61304458    -0.99813538     0.00000015
                 0.00000015   -35.61304444
   7   2p3/2 -1/2  -2   1     -35.61304458    -0.33271179     0.00000005     0.00000014
                 0.00000005   -35.61304453
                 0.00000000   -35.61304453
            ******************************
   7   2p1/2 -1/2   1   1     -36.13333420     0.33176164    -0.00000005     0.00000014
                -0.00000005   -36.13333425
                -0.00000000   -36.13333425
                 0.00000000   -36.13333425
   7   2p3/2  1/2  -2   1     -35.61304458     0.33271179    -0.00000005     0.00000014
                -0.00000005   -35.61304463
                 0.00000000   -35.61304463
                 0.00000000   -35.61304463
   7   2p1/2  1/2   1   1     -36.13333420    -0.33176164     0.00000005     0.00000014
                 0.00000005   -36.13333416
                -0.00000000   -36.13333416
                -0.00000000   -36.13333416
   7   2p3/2  3/2  -2   1     -35.61304458     0.99813538    -0.00000015
                -0.00000015   -35.61304473    -0.00000000
   7   3s1/2 -1/2  -1   1      -3.95215474    -0.99966292     0.00000049
                 0.00000049    -3.95215425
   7   3s1/2  1/2  -1   1      -3.95215474     0.99966292    -0.00000049
                -0.00000049    -3.95215523     0.00000000
   7   3p3/2 -3/2  -2   1      -2.03341544    -0.99965477     0.00000048
                 0.00000048    -2.03341496
   7   3p3/2 -1/2  -2   1      -2.03341544    -0.33321826     0.00000016     0.00000045
                 0.00000016    -2.03341528
                 0.00000000    -2.03341528
            ******************************
   7   3p1/2 -1/2   1   1      -2.09496532     0.33304146    -0.00000016     0.00000045
                -0.00000016    -2.09496547
                -0.00000000    -2.09496547
                 0.00000000    -2.09496547
   7   3p3/2  1/2  -2   1      -2.03341544     0.33321826    -0.00000016     0.00000045
                -0.00000016    -2.03341560
                 0.00000000    -2.03341560
                 0.00000000    -2.03341560
   7   3p1/2  1/2   1   1      -2.09496532    -0.33304146     0.00000016     0.00000045
                 0.00000016    -2.09496516
                -0.00000000    -2.09496516
                -0.00000000    -2.09496516
   7   3p3/2  3/2  -2   1      -2.03341544     0.99965477    -0.00000048
                -0.00000048    -2.03341592     0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05314729     -2023733.557    -0.991
   7   1s1/2  1/2  -1   1    -392.05314729      2023733.557     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00904936      -180158.047    -0.998
   7   2s1/2  1/2  -1   2     -43.00904974       180158.044     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.61304444       -30275.982    -0.998
   7   2p3/2 -1/2  -2   3     -35.61304453       -10091.989    -0.333
   7   2p1/2 -1/2   1   5     -36.13333425       -53013.268     0.332
   7   2p3/2  1/2  -2   2     -35.61304463        10091.999     0.333
   7   2p1/2  1/2   1   2     -36.13333415        53013.258    -0.332
   7   2p3/2  3/2  -2   1     -35.61304473        30275.982     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95215425       -25412.107    -1.000
   7   3s1/2  1/2  -1   2      -3.95215523        25412.108     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03341496        -3605.094    -1.000
   7   3p3/2 -1/2  -2   3      -2.03341528        -1201.682    -0.333
   7   3p1/2 -1/2   1   5      -2.09496547        -6332.109     0.333
   7   3p3/2  1/2  -2   2      -2.03341560         1201.714     0.333
   7   3p1/2  1/2   1   2      -2.09496516         6332.078    -0.333
   7   3p3/2  3/2  -2   2      -2.03341591         3605.094     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.21851148    -0.99014032     0.00000000
                 0.00000000  -430.21851148
   8   1s1/2  1/2  -1   1    -430.21851148     0.99014032    -0.00000000
                -0.00000000  -430.21851149     0.00000000
   8   2s1/2 -1/2  -1   1     -48.06303433    -0.99823630     0.00000113
                 0.00000113   -48.06303320
   8   2s1/2  1/2  -1   1     -48.06303433     0.99823630    -0.00000113
                -0.00000113   -48.06303546     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11772072    -0.99793364     0.00000088
                 0.00000088   -40.11771984
   8   2p3/2 -1/2  -2   1     -40.11772072    -0.33264455     0.00000029     0.00000082
                 0.00000029   -40.11772043
                 0.00000000   -40.11772043
            ******************************
   8   2p1/2 -1/2   1   1     -40.75131918     0.33159013    -0.00000029     0.00000082
                -0.00000029   -40.75131947
                -0.00000000   -40.75131947
                 0.00000000   -40.75131947
   8   2p3/2  1/2  -2   1     -40.11772072     0.33264455    -0.00000029     0.00000082
                -0.00000029   -40.11772101
                 0.00000000   -40.11772101
                 0.00000000   -40.11772101
   8   2p1/2  1/2   1   1     -40.75131918    -0.33159013     0.00000029     0.00000082
                 0.00000029   -40.75131889
                -0.00000000   -40.75131889
                -0.00000000   -40.75131889
   8   2p3/2  3/2  -2   1     -40.11772072     0.99793364    -0.00000088
                -0.00000088   -40.11772160     0.00000000
   8   3s1/2 -1/2  -1   1      -4.50112070    -0.99962116     0.00000264
                 0.00000264    -4.50111806
   8   3s1/2  1/2  -1   1      -4.50112070     0.99962116    -0.00000264
                -0.00000264    -4.50112335     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39348413    -0.99960871     0.00000257
                 0.00000257    -2.39348156
   8   3p3/2 -1/2  -2   1      -2.39348413    -0.33320290     0.00000086     0.00000243
                 0.00000086    -2.39348327
                 0.00000000    -2.39348327
            ******************************
   8   3p1/2 -1/2   1   1      -2.47026463     0.33300218    -0.00000086     0.00000243
                -0.00000086    -2.47026549
                -0.00000000    -2.47026549
                 0.00000000    -2.47026549
   8   3p3/2  1/2  -2   1      -2.39348413     0.33320290    -0.00000086     0.00000243
                -0.00000086    -2.39348498
                 0.00000000    -2.39348498
                 0.00000000    -2.39348498
   8   3p1/2  1/2   1   1      -2.47026463    -0.33300218     0.00000086     0.00000243
                 0.00000086    -2.47026377
                -0.00000000    -2.47026377
                -0.00000000    -2.47026377
   8   3p3/2  3/2  -2   1      -2.39348413     0.99960871    -0.00000257
                -0.00000257    -2.39348670     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    -430.21851148     -2312161.977    -0.990
   8   1s1/2  1/2  -1   1    -430.21851149      2312161.977     0.990
                                                     -0.000     0.000

   8   2s1/2 -1/2  -1   7     -48.06303320      -209110.236    -0.998
   8   2s1/2  1/2  -1   2     -48.06303546       209110.224     0.998
                                                     -0.013     0.000

   8   2p3/2 -3/2  -2   9     -40.11771984       -35186.807    -0.998
   8   2p3/2 -1/2  -2   3     -40.11772043       -11728.908    -0.333
   8   2p1/2 -1/2   1   5     -40.75131947       -61883.605     0.332
   8   2p3/2  1/2  -2   2     -40.11772101        11728.963     0.333
   8   2p1/2  1/2   1   2     -40.75131889        61883.553    -0.332
   8   2p3/2  3/2  -2   2     -40.11772160        35186.805     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50111806       -29952.307    -1.000
   8   3s1/2  1/2  -1   2      -4.50112335        29952.313     1.000
                                                      0.006    -0.000

   8   3p3/2 -3/2  -2  14      -2.39348156        -4287.729    -1.000
   8   3p3/2 -1/2  -2   3      -2.39348327        -1429.162    -0.333
   8   3p1/2 -1/2   1   5      -2.47026549        -7568.012     0.333
   8   3p3/2  1/2  -2   2      -2.39348498         1429.324     0.333
   8   3p1/2  1/2   1   2      -2.47026377         7567.850    -0.333
   8   3p3/2  3/2  -2   2      -2.39348669         4287.730     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.007
  *********************************************************


          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= 1.0596 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01075           0.00000          -0.00000           0.00001
 TOT  GF           4.86599           0.00000          -0.00000           0.00426
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01649           0.00000           0.00000           0.00000
 TOT  GF           7.46470           0.00000           0.00000           0.00211
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01069           0.00000           0.00000           0.00000
 TOT  GF           4.83746           0.00002           0.00000           0.00134
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00849           0.00000           0.00000           0.00000
 TOT  GF           3.84206           0.00001           0.00000           0.00095
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01282          -0.00000           0.00000          -0.00000
 TOT  GF           5.80254          -0.00000           0.00000          -0.00043
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01670           0.00000          -0.00000          -0.00000
 TOT  GF           7.55794           0.00000          -0.00000          -0.00078
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01175          -0.00000          -0.00000          -0.00000
 TOT  GF           5.31906          -0.00001          -0.00000          -0.00001
 -------------------------------------------------------------------------------

 497 E= 1.0596 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00989          -0.00000          -0.00000           0.00001
 TOT  GF           4.47678          -0.00002          -0.00000           0.00458
 ===============================================================================

 498 E= 1.0618 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02159           0.00000          -0.00000           0.00002
 TOT  GF           4.90677           0.00000          -0.00000           0.00411
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03271           0.00000           0.00000           0.00001
 TOT  GF           7.33873           0.00000           0.00000           0.00210
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02127           0.00000           0.00000           0.00001
 TOT  GF           4.78973           0.00002           0.00000           0.00132
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01693           0.00000           0.00000           0.00000
 TOT  GF           3.82077           0.00001           0.00000           0.00090
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02574          -0.00000           0.00000          -0.00000
 TOT  GF           5.84975          -0.00000           0.00000          -0.00050
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03319           0.00000          -0.00000          -0.00000
 TOT  GF           7.46513           0.00000          -0.00000          -0.00071
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02344          -0.00000          -0.00000           0.00000
 TOT  GF           5.28824          -0.00001          -0.00000           0.00008
 -------------------------------------------------------------------------------

 498 E= 1.0618 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01976          -0.00000          -0.00000           0.00002
 TOT  GF           4.46545          -0.00002          -0.00000           0.00477
 ===============================================================================

 499 E= 1.0640 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03252           0.00000          -0.00000           0.00003
 TOT  GF           4.94796           0.00000          -0.00000           0.00395
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04865           0.00000           0.00000           0.00001
 TOT  GF           7.21782           0.00000           0.00000           0.00210
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03175           0.00000           0.00000           0.00001
 TOT  GF           4.74417           0.00002           0.00000           0.00129
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02533           0.00000           0.00000           0.00001
 TOT  GF           3.80075           0.00001           0.00000           0.00087
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03877          -0.00000           0.00000          -0.00000
 TOT  GF           5.89745          -0.00000           0.00000          -0.00059
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04949           0.00000          -0.00000          -0.00000
 TOT  GF           7.37697           0.00000          -0.00000          -0.00065
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03506          -0.00000          -0.00000           0.00000
 TOT  GF           5.25954          -0.00001          -0.00000           0.00017
 -------------------------------------------------------------------------------

 499 E= 1.0640 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02960          -0.00000          -0.00000           0.00003
 TOT  GF           4.45558          -0.00002          -0.00000           0.00496
 ===============================================================================

 500 E= 1.0662 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               0.01072           0.00000          -0.00000           0.00003
 SUM               1.42571           0.00000          -0.00000           0.00000
 MJ= -1/2          0.71285          -0.71282           0.00003          -2.65903
 MJ=  1/2          0.71286           0.71282          -0.00003           2.65903

 500 E= 1.0662 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               0.01696           0.00000          -0.00000          -0.00000
 SUM               2.20357           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.36576          -0.36575          -0.36572          -0.14466
 MJ= -1/2          0.73603           0.00152          -0.36874          -0.29839
 MJ=  1/2          0.73603          -0.00152           0.36874           0.29839
 MJ=  3/2          0.36576           0.36575           0.36572           0.14466

 500 E= 1.0662 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               0.00934           0.00000          -0.00000          -0.00000
 SUM               1.22813           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.11543          -0.11543          -0.23085          -0.00242
 MJ= -3/2          0.26911          -0.04011          -0.38359          -0.00782
 MJ= -1/2          0.22952           0.07810          -0.15380          -0.00323
 MJ=  1/2          0.22952          -0.07809           0.15380           0.00323
 MJ=  3/2          0.26911           0.04011           0.38359           0.00782
 MJ=  5/2          0.11543           0.11543           0.23085           0.00242

 500 E= 1.0662 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               0.00101           0.00000           0.00000          -0.00000
 SUM               0.13210           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00984          -0.00984          -0.02952           0.00023
 MJ= -5/2          0.01874           0.00076          -0.04724           0.00001
 MJ= -3/2          0.01696           0.00105          -0.02596           0.00003
 MJ= -1/2          0.02051          -0.00465          -0.00793           0.00005
 MJ=  1/2          0.02051           0.00466           0.00793          -0.00005
 MJ=  3/2          0.01696          -0.00105           0.02596          -0.00003
 MJ=  5/2          0.01874          -0.00076           0.04724          -0.00001
 MJ=  7/2          0.00984           0.00984           0.02952          -0.00023

 500 E= 1.0662 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03804           0.00000          -0.00000           0.00003
 TOT  GF           4.98951           0.00000          -0.00000           0.00378
 -------------------------------------------------------------------------------

 500 E= 1.0662 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               0.00201           0.00000          -0.00000           0.00002
 SUM               0.26442           0.00000          -0.00000           0.00000
 MJ= -1/2          0.13221          -0.13221           0.00001          -0.72006
 MJ=  1/2          0.13221           0.13221          -0.00001           0.72006

 500 E= 1.0662 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               0.00771           0.00000          -0.00000          -0.00000
 SUM               0.99613           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.16549          -0.16548          -0.16545          -0.16690
 MJ= -1/2          0.33258           0.00055          -0.16654          -0.34534
 MJ=  1/2          0.33258          -0.00055           0.16653           0.34534
 MJ=  3/2          0.16549           0.16548           0.16545           0.16690

 500 E= 1.0662 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               0.04560           0.00000           0.00000           0.00000
 SUM               5.68684           0.00000           0.00000           0.00000
 MJ= -5/2          0.55188          -0.55186          -1.10341          -0.31577
 MJ= -3/2          1.20313          -0.12670          -1.74085          -0.66958
 MJ= -1/2          1.08841           0.23480          -0.66146          -0.23168
 MJ=  1/2          1.08841          -0.23480           0.66146           0.23168
 MJ=  3/2          1.20313           0.12670           1.74085           0.66958
 MJ=  5/2          0.55189           0.55186           1.10341           0.31577

 500 E= 1.0662 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               0.00118           0.00000           0.00000          -0.00000
 SUM               0.15445           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01168          -0.01168          -0.03504           0.00017
 MJ= -5/2          0.02169           0.00153          -0.05498          -0.00015
 MJ= -3/2          0.01942           0.00078          -0.02951          -0.00005
 MJ= -1/2          0.02444          -0.00589          -0.00927           0.00003
 MJ=  1/2          0.02444           0.00589           0.00927          -0.00003
 MJ=  3/2          0.01942          -0.00078           0.02951           0.00005
 MJ=  5/2          0.02169          -0.00153           0.05498           0.00015
 MJ=  7/2          0.01168           0.01168           0.03504          -0.00017

 500 E= 1.0662 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05650           0.00000           0.00000           0.00002
 TOT  GF           7.10183           0.00000           0.00000           0.00210
 -------------------------------------------------------------------------------

 500 E= 1.0662 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               0.00230           0.00000          -0.00000           0.00001
 SUM               0.30353           0.00000          -0.00000           0.00000
 MJ= -1/2          0.15176          -0.15176           0.00001          -0.84040
 MJ=  1/2          0.15176           0.15176          -0.00001           0.84040

 500 E= 1.0662 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               0.00825          -0.00000          -0.00000          -0.00000
 SUM               1.06681          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17706          -0.17705          -0.17703          -0.16530
 MJ= -1/2          0.35635           0.00075          -0.17852          -0.34411
 MJ=  1/2          0.35635          -0.00075           0.17852           0.34411
 MJ=  3/2          0.17706           0.17705           0.17703           0.16530

 500 E= 1.0662 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               0.02527           0.00000           0.00000           0.00000
 SUM               3.18428           0.00001           0.00000           0.00000
 MJ= -5/2          0.30647          -0.30646          -0.61270          -0.23304
 MJ= -3/2          0.68374          -0.08903          -0.98075          -0.50147
 MJ= -1/2          0.60193           0.16335          -0.38254          -0.17473
 MJ=  1/2          0.60193          -0.16334           0.38253           0.17473
 MJ=  3/2          0.68374           0.08904           0.98074           0.50147
 MJ=  5/2          0.30648           0.30646           0.61271           0.23304

 500 E= 1.0662 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               0.00112           0.00000           0.00000          -0.00000
 SUM               0.14613           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01104          -0.01104          -0.03311           0.00018
 MJ= -5/2          0.02054           0.00139          -0.05203          -0.00011
 MJ= -3/2          0.01841           0.00077          -0.02800          -0.00003
 MJ= -1/2          0.02308          -0.00552          -0.00878           0.00003
 MJ=  1/2          0.02308           0.00552           0.00878          -0.00003
 MJ=  3/2          0.01841          -0.00077           0.02800           0.00003
 MJ=  5/2          0.02054          -0.00139           0.05203           0.00011
 MJ=  7/2          0.01104           0.01104           0.03311          -0.00018

 500 E= 1.0662 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03694           0.00000           0.00000           0.00001
 TOT  GF           4.70074           0.00001           0.00000           0.00127
 -------------------------------------------------------------------------------

 500 E= 1.0662 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               0.00261           0.00000          -0.00000           0.00001
 SUM               0.34389           0.00000          -0.00000           0.00000
 MJ= -1/2          0.17195          -0.17194           0.00001          -0.97804
 MJ=  1/2          0.17195           0.17194          -0.00001           0.97804

 500 E= 1.0662 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               0.00871          -0.00000          -0.00000          -0.00000
 SUM               1.12614          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18676          -0.18675          -0.18673          -0.16465
 MJ= -1/2          0.37632           0.00095          -0.18861          -0.34470
 MJ=  1/2          0.37632          -0.00095           0.18861           0.34470
 MJ=  3/2          0.18676           0.18675           0.18673           0.16465

 500 E= 1.0662 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               0.01713           0.00000           0.00000           0.00000
 SUM               2.17336           0.00001           0.00000           0.00000
 MJ= -5/2          0.20890          -0.20889          -0.41762          -0.19600
 MJ= -3/2          0.46867          -0.06480          -0.67034          -0.42276
 MJ= -1/2          0.40910           0.11751          -0.26323          -0.14758
 MJ=  1/2          0.40910          -0.11750           0.26322           0.14758
 MJ=  3/2          0.46867           0.06481           0.67033           0.42276
 MJ=  5/2          0.20891           0.20889           0.41762           0.19601

 500 E= 1.0662 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               0.00106           0.00000           0.00000          -0.00000
 SUM               0.13857           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01045          -0.01045          -0.03136           0.00020
 MJ= -5/2          0.01949           0.00128          -0.04936          -0.00007
 MJ= -3/2          0.01749           0.00075          -0.02660          -0.00001
 MJ= -1/2          0.02186          -0.00519          -0.00833           0.00004
 MJ=  1/2          0.02186           0.00519           0.00833          -0.00004
 MJ=  3/2          0.01749          -0.00075           0.02660           0.00001
 MJ=  5/2          0.01949          -0.00128           0.04936           0.00007
 MJ=  7/2          0.01045           0.01045           0.03136          -0.00020

 500 E= 1.0662 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02951           0.00000           0.00000           0.00001
 TOT  GF           3.78197           0.00001           0.00000           0.00083
 -------------------------------------------------------------------------------

 500 E= 1.0662 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               0.01018          -0.00000           0.00000          -0.00000
 SUM               1.34668          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.67334          -0.67331           0.00003          -2.50508
 MJ=  1/2          0.67334           0.67331          -0.00003           2.50508

 500 E= 1.0662 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               0.01897          -0.00000           0.00000           0.00000
 SUM               2.46544          -0.00000           0.00000           0.00000
 MJ= -3/2          0.40940          -0.40940          -0.40936          -0.15855
 MJ= -1/2          0.82332           0.00152          -0.41238          -0.32652
 MJ=  1/2          0.82332          -0.00152           0.41238           0.32652
 MJ=  3/2          0.40940           0.40940           0.40936           0.15855

 500 E= 1.0662 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               0.01441          -0.00000          -0.00000           0.00000
 SUM               1.89907          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.17553          -0.17553          -0.35106          -0.00365
 MJ= -3/2          0.42438          -0.07536          -0.59887          -0.01184
 MJ= -1/2          0.34962           0.14844          -0.24902          -0.00509
 MJ=  1/2          0.34962          -0.14844           0.24902           0.00509
 MJ=  3/2          0.42438           0.07536           0.59887           0.01184
 MJ=  5/2          0.17553           0.17553           0.35106           0.00365

 500 E= 1.0662 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               0.00179           0.00000          -0.00000          -0.00000
 SUM               0.23427           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01544          -0.01544          -0.04632           0.00019
 MJ= -5/2          0.03619          -0.00557          -0.08768          -0.00030
 MJ= -3/2          0.03325           0.00849          -0.05411          -0.00033
 MJ= -1/2          0.03226          -0.00742          -0.01242           0.00002
 MJ=  1/2          0.03226           0.00742           0.01242          -0.00002
 MJ=  3/2          0.03325          -0.00849           0.05411           0.00033
 MJ=  5/2          0.03619           0.00557           0.08768           0.00030
 MJ=  7/2          0.01544           0.01544           0.04632          -0.00019

 500 E= 1.0662 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04534          -0.00000           0.00000          -0.00000
 TOT  GF           5.94546          -0.00000           0.00000          -0.00068
 -------------------------------------------------------------------------------

 500 E= 1.0662 0.0100   L= 0   IT=   6  Ti_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00277          -0.00000           0.00000          -0.00001
 SUM               0.36150          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.18075          -0.18074           0.00001          -0.95402
 MJ=  1/2          0.18075           0.18074          -0.00001           0.95402

 500 E= 1.0662 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               0.00849          -0.00000           0.00000           0.00000
 SUM               1.09953          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18235          -0.18235          -0.18232          -0.17462
 MJ= -1/2          0.36742           0.00092          -0.18414          -0.36302
 MJ=  1/2          0.36742          -0.00092           0.18414           0.36302
 MJ=  3/2          0.18235           0.18235           0.18232           0.17462

 500 E= 1.0662 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               0.04424           0.00000          -0.00000          -0.00000
 SUM               5.56392           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.56871          -0.56869          -1.13704          -0.33253
 MJ= -3/2          1.09023           0.02025          -1.64502          -0.64583
 MJ= -1/2          1.12302          -0.05662          -0.53305          -0.21438
 MJ=  1/2          1.12302           0.05662           0.53305           0.21438
 MJ=  3/2          1.09023          -0.02025           1.64503           0.64583
 MJ=  5/2          0.56871           0.56869           1.13704           0.33253

 500 E= 1.0662 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               0.00205           0.00000          -0.00000          -0.00000
 SUM               0.26835           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01778          -0.01778          -0.05334           0.00011
 MJ= -5/2          0.04134          -0.00604          -0.10032          -0.00052
 MJ= -3/2          0.03785           0.00950          -0.06152          -0.00046
 MJ= -1/2          0.03721          -0.00876          -0.01422          -0.00001
 MJ=  1/2          0.03721           0.00876           0.01422           0.00001
 MJ=  3/2          0.03785          -0.00950           0.06152           0.00046
 MJ=  5/2          0.04134           0.00604           0.10032           0.00052
 MJ=  7/2          0.01778           0.01778           0.05334          -0.00011

 500 E= 1.0662 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05755           0.00000          -0.00000          -0.00001
 TOT  GF           7.29331           0.00000          -0.00000          -0.00059
 -------------------------------------------------------------------------------

 500 E= 1.0662 0.0100   L= 0   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00315          -0.00000          -0.00000           0.00000
 SUM               0.41209          -0.00000          -0.00000           0.00000
 MJ= -1/2          0.20605          -0.20604           0.00001          -1.11149
 MJ=  1/2          0.20605           0.20604          -0.00001           1.11149

 500 E= 1.0662 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               0.00912          -0.00000           0.00000           0.00000
 SUM               1.18072          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19565          -0.19565          -0.19562          -0.17422
 MJ= -1/2          0.39470           0.00114          -0.19790          -0.36425
 MJ=  1/2          0.39470          -0.00114           0.19790           0.36425
 MJ=  3/2          0.19565           0.19565           0.19562           0.17422

 500 E= 1.0662 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               0.02664          -0.00000          -0.00000          -0.00000
 SUM               3.38665          -0.00001          -0.00000          -0.00000
 MJ= -5/2          0.33685          -0.33683          -0.67342          -0.25990
 MJ= -3/2          0.69376          -0.03955          -1.02052          -0.52886
 MJ= -1/2          0.66272           0.06574          -0.36412          -0.17992
 MJ=  1/2          0.66271          -0.06575           0.36412           0.17992
 MJ=  3/2          0.69376           0.03955           1.02052           0.52886
 MJ=  5/2          0.33685           0.33683           0.67342           0.25990

 500 E= 1.0662 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               0.00193           0.00000          -0.00000          -0.00000
 SUM               0.25346           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01682          -0.01682          -0.05046           0.00013
 MJ= -5/2          0.03900          -0.00560          -0.09469          -0.00046
 MJ= -3/2          0.03571           0.00887          -0.05800          -0.00041
 MJ= -1/2          0.03520          -0.00827          -0.01346           0.00000
 MJ=  1/2          0.03520           0.00827           0.01346          -0.00000
 MJ=  3/2          0.03571          -0.00887           0.05800           0.00041
 MJ=  5/2          0.03900           0.00560           0.09469           0.00046
 MJ=  7/2          0.01682           0.01682           0.05046          -0.00013

 500 E= 1.0662 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04084          -0.00000          -0.00000           0.00000
 TOT  GF           5.23292          -0.00001          -0.00000           0.00025
 -------------------------------------------------------------------------------

 500 E= 1.0662 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               0.00352           0.00000          -0.00000           0.00004
 SUM               0.46197           0.00000          -0.00000           0.00001
 MJ= -1/2          0.23099          -0.23098           0.00001          -1.28270
 MJ=  1/2          0.23099           0.23098          -0.00001           1.28271

 500 E= 1.0662 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               0.00960           0.00000          -0.00000          -0.00000
 SUM               1.24397           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20599          -0.20599          -0.20596          -0.17373
 MJ= -1/2          0.41600           0.00135          -0.20865          -0.36520
 MJ=  1/2          0.41600          -0.00135           0.20865           0.36520
 MJ=  3/2          0.20599           0.20599           0.20596           0.17373

 500 E= 1.0662 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               0.01956          -0.00000          -0.00000          -0.00000
 SUM               2.50181          -0.00002          -0.00000          -0.00000
 MJ= -5/2          0.24594          -0.24593          -0.49165          -0.23162
 MJ= -3/2          0.52244          -0.04659          -0.76007          -0.48048
 MJ= -1/2          0.48253           0.08125          -0.28179          -0.16514
 MJ=  1/2          0.48253          -0.08126           0.28180           0.16515
 MJ=  3/2          0.52244           0.04658           0.76007           0.48048
 MJ=  5/2          0.24593           0.24592           0.49164           0.23162

 500 E= 1.0662 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               0.00183           0.00000          -0.00000          -0.00000
 SUM               0.23935           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01591          -0.01591          -0.04773           0.00015
 MJ= -5/2          0.03679          -0.00520          -0.08937          -0.00039
 MJ= -3/2          0.03369           0.00828          -0.05467          -0.00037
 MJ= -1/2          0.03329          -0.00780          -0.01274           0.00001
 MJ=  1/2          0.03329           0.00780           0.01274          -0.00001
 MJ=  3/2          0.03369          -0.00828           0.05467           0.00037
 MJ=  5/2          0.03679           0.00520           0.08937           0.00039
 MJ=  7/2          0.01591           0.01591           0.04773          -0.00015

 500 E= 1.0662 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03451          -0.00000          -0.00000           0.00004
 TOT  GF           4.44711          -0.00002          -0.00000           0.00515
 -------------------------------------------------------------------------------
 TOT DOS          10.76188
     INT           0.08389           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    206.566 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        207.067 sec
                         WALL       207.097 sec

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

          program stopped regularly via STOP_REGULAR

