 

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


          programm execution  on    15/12/2025    at   12:08:23

          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  2.50214888974964  2.84506881232055
                    2  2.53024455057597  2.87701498814806


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.46232   2.50215    721   2.84507   0.020640414
           2    714   2.48970   2.53024    721   2.87701   0.020655922

          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    -43.996800    0.000000    -45.996584    0.000000
  181    0.000041  -25.997230    0.000000    -43.994046    0.000000    -45.993644    0.000000
  211    0.000076  -25.994851    0.000000    -43.988923    0.000000    -45.988173    0.000000
  241    0.000142  -25.990428    0.000000    -43.979390    0.000000    -45.977991    0.000000
  271    0.000263  -25.982202    0.000000    -43.961644    0.000000    -45.959034    0.000000
  301    0.000489  -25.966900    0.000000    -43.928590    0.000000    -45.923722    0.000000
  331    0.000908  -25.938411    0.000000    -43.866969    0.000000    -45.857879    0.000000
  361    0.001687  -25.885299    0.000000    -43.751919    0.000000    -45.734930    0.000000
  391    0.003133  -25.786089    0.000000    -43.536722    0.000000    -45.504936    0.000000
  421    0.005820  -25.600307    0.000000    -43.133886    0.000000    -45.074472    0.000000
  451    0.010810  -25.252062    0.000000    -42.383729    0.000000    -44.273633    0.000000
  481    0.020078  -24.603999    0.000000    -41.018770    0.000000    -42.820266   -0.000000
  511    0.037295  -23.434933    0.000000    -38.673141    0.000000    -40.333775   -0.000000
  541    0.069274  -21.477160    0.000000    -34.972744   -0.000000    -36.424940   -0.000000
  571    0.128674  -18.521403    0.000000    -29.644683    0.000000    -30.817807    0.000000
  601    0.239007  -14.471274    0.000000    -22.872298    0.000000    -23.714309    0.000000
  631    0.443947   -9.634165    0.000000    -15.607864    0.000000    -16.059313    0.000001
  661    0.824616   -5.192172   -0.000000     -8.600518    0.000000     -8.613768    0.000002
  691    1.531695   -1.821662    0.000000     -2.820357    0.000000     -2.672733    0.000003
  721    2.845069    0.059666   -0.000000     -0.143728   -0.000000      0.028525    0.000001
  721    2.845069    0.059666   -0.000000     -0.143728   -0.000000      0.028525    0.000001

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

    1    0.000001  -47.999837    0.000000    -25.999933   -0.000000    -43.999856    0.000000
   31    0.000002  -47.999696   -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  -47.998044   -0.000000    -25.999197   -0.000000    -43.998277    0.000000
  151    0.000022  -47.996361   -0.000000    -25.998507   -0.000000    -43.996793    0.000000
  181    0.000041  -47.993228   -0.000000    -25.997223   -0.000000    -43.994030    0.000000
  211    0.000076  -47.987399   -0.000000    -25.994835   -0.000000    -43.988889    0.000000
  241    0.000142  -47.976547   -0.000000    -25.990394   -0.000000    -43.979315    0.000000
  271    0.000263  -47.956341   -0.000000    -25.982132   -0.000000    -43.961487    0.000000
  301    0.000489  -47.918697   -0.000000    -25.966754   -0.000000    -43.928264    0.000000
  331    0.000908  -47.848497   -0.000000    -25.938109   -0.000000    -43.866298    0.000000
  361    0.001687  -47.717390   -0.000000    -25.884683   -0.000000    -43.750549    0.000000
  391    0.003133  -47.472116   -0.000000    -25.784835   -0.000000    -43.533938    0.000000
  421    0.005820  -47.013143   -0.000000    -25.597766   -0.000000    -43.128266    0.000000
  451    0.010810  -46.160106   -0.000000    -25.246949   -0.000000    -42.372572    0.000000
  481    0.020078  -44.616027   -0.000000    -24.593913   -0.000000    -40.997522    0.000000
  511    0.037295  -41.985334   -0.000000    -23.416085   -0.000000    -38.635802    0.000000
  541    0.069274  -37.862218   -0.000000    -21.445385   -0.000000    -34.912979    0.000000
  571    0.128674  -31.966276    0.000000    -18.473251   -0.000000    -29.559379    0.000000
  601    0.239007  -24.513615    0.000000    -14.406987   -0.000000    -22.768256   -0.000000
  631    0.443947  -16.435260    0.000002     -9.562121   -0.000000    -15.501018   -0.000000
  661    0.824616   -8.542548    0.000005     -5.137914    0.000000     -8.503130    0.000000
  691    1.531695   -2.504748    0.000006     -1.775192   -0.000000     -2.753487    0.000000
  721    2.845069    0.193913    0.000001      0.106565    0.000001     -0.098761    0.000001
  721    2.845069    0.193913    0.000001      0.106565    0.000001     -0.098761    0.000001

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

    1    0.000001  -45.999847    0.000000    -47.999837   -0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998161    0.000000    -47.998041    0.000000
  151    0.000022  -45.996576    0.000000    -47.996353    0.000000
  181    0.000041  -45.993627    0.000000    -47.993210    0.000000
  211    0.000076  -45.988135    0.000000    -47.987358    0.000000
  241    0.000142  -45.977911    0.000000    -47.976461    0.000000
  271    0.000263  -45.958866    0.000000    -47.956160    0.000000
  301    0.000489  -45.923373    0.000000    -47.918322    0.000000
  331    0.000908  -45.857161    0.000000    -47.847725    0.000000
  361    0.001687  -45.733463    0.000000    -47.715814    0.000000
  391    0.003133  -45.501955    0.000000    -47.468917    0.000000
  421    0.005820  -45.068459    0.000000    -47.006696    0.000000
  451    0.010810  -44.261714    0.000000    -46.147352    0.000000
  481    0.020078  -42.797651    0.000000    -44.591915    0.000000
  511    0.037295  -40.294219    0.000000    -41.943324    0.000000
  541    0.069274  -36.361772    0.000000    -37.795206    0.000000
  571    0.128674  -30.727904    0.000000    -31.870901   -0.000000
  601    0.239007  -23.604904   -0.000000    -24.397171   -0.000000
  631    0.443947  -15.945004   -0.000000    -16.311145   -0.000005
  661    0.824616   -8.509070   -0.000001     -8.427933   -0.000009
  691    1.531695   -2.605972   -0.000001     -2.433759   -0.000011
  721    2.845069    0.072910    0.000000      0.241550   -0.000002
  721    2.845069    0.072910    0.000000      0.241550   -0.000002
  

                   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 2.8451  1   4                     1    1   1
                                               1 Al     3 0.38
                                               2 Ti     4 0.14
                                               3 V      5 0.22
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8770  1   4                     2    1   2
                                               5 Al     3 0.12
                                               6 Ti     4 0.36
                                               7 V      5 0.28
                                               8 Cr     6 0.24
   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   2.5021  2.8451   1  0.375   1
     2  Ti_1    4   4  18   1   2.5021  2.8451   1  0.138   1
     3  V_1     4   5  18   1   2.5021  2.8451   1  0.223   1
     4  Cr_1    4   6  18   1   2.5021  2.8451   1  0.263   1
     5  Al_2    4   3  10   2   2.5302  2.8770   1  0.125   2
     6  Ti_2    4   4  18   2   2.5302  2.8770   1  0.362   2
     7  V_2     4   5  18   2   2.5302  2.8770   1  0.277   2
     8  Cr_2    4   6  18   2   2.5302  2.8770   1  0.237   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     :   -0.036580
          E_max     :    1.065900
          Im(E)     :    0.010000
          E_Fermi   :    0.698407
  

 *******************************************************************************
                                   <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_eta0.5.pot_new
          DOS       :  (10) AlTiVCr_eta0.5_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    -109.39045332    -0.99720450    -0.00000001
                -0.00000001  -109.39045333
   1   1s1/2  1/2  -1   1    -109.39045332     0.99720450     0.00000001
                 0.00000001  -109.39045331     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75306266    -0.99962122    -0.00000001
                -0.00000001    -6.75306268
   1   2s1/2  1/2  -1   1      -6.75306266     0.99962122     0.00000001
                 0.00000001    -6.75306265     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96384642    -0.99958040    -0.00000002
                -0.00000002    -3.96384644
   1   2p3/2 -1/2  -2   1      -3.96384642    -0.33319347    -0.00000001    -0.00000002
                -0.00000001    -3.96384643
                 0.00000000    -3.96384643
                 0.00000000    -3.96384643
   1   2p1/2 -1/2   1   1      -3.99617403     0.33298187     0.00000001    -0.00000002
                 0.00000001    -3.99617403
                -0.00000000    -3.99617403
                -0.00000000    -3.99617403
   1   2p3/2  1/2  -2   1      -3.96384642     0.33319347     0.00000001    -0.00000002
                 0.00000001    -3.96384642
                 0.00000000    -3.96384642
            ******************************
   1   2p1/2  1/2   1   1      -3.99617403    -0.33298187    -0.00000001    -0.00000002
                -0.00000001    -3.99617404
                -0.00000000    -3.99617404
                 0.00000000    -3.99617404
   1   2p3/2  3/2  -2   1      -3.96384642     0.99958040     0.00000002
                 0.00000002    -3.96384640     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    -109.39045333      -345272.108    -0.997
   1   1s1/2  1/2  -1   1    -109.39045331       345272.108     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75306268       -23339.358    -1.000
   1   2s1/2  1/2  -1   1      -6.75306265        23339.358     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96384644        -3544.418    -1.000
   1   2p3/2 -1/2  -2   3      -3.96384643        -1181.474    -0.333
   1   2p1/2 -1/2   1   6      -3.99617403        -6006.095     0.333
   1   2p3/2  1/2  -2   2      -3.96384642         1181.472     0.333
   1   2p1/2  1/2   1   2      -3.99617404         6006.097    -0.333
   1   2p3/2  3/2  -2   1      -3.96384640         3544.418     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.62731695    -0.99175392    -0.00000000
                -0.00000000  -355.62731695
   2   1s1/2  1/2  -1   1    -355.62731695     0.99175392     0.00000000
                 0.00000000  -355.62731695     0.00000000
   2   2s1/2 -1/2  -1   1     -38.13821423    -0.99856830    -0.00000010
                -0.00000010   -38.13821432
   2   2s1/2  1/2  -1   1     -38.13821423     0.99856830     0.00000010
                 0.00000010   -38.13821413     0.00000000
   2   2p3/2 -3/2  -2   1     -31.27103277    -0.99832685    -0.00000008
                -0.00000008   -31.27103285
   2   2p3/2 -1/2  -2   1     -31.27103277    -0.33277562    -0.00000003    -0.00000007
                -0.00000003   -31.27103280
                 0.00000000   -31.27103280
                 0.00000000   -31.27103280
   2   2p1/2 -1/2   1   1     -31.69403155     0.33192415     0.00000003    -0.00000007
                 0.00000003   -31.69403153
                -0.00000000   -31.69403153
                -0.00000000   -31.69403153
   2   2p3/2  1/2  -2   1     -31.27103277     0.33277562     0.00000003    -0.00000007
                 0.00000003   -31.27103274
                 0.00000000   -31.27103274
            ******************************
   2   2p1/2  1/2   1   1     -31.69403155    -0.33192415    -0.00000003    -0.00000007
                -0.00000003   -31.69403158
                -0.00000000   -31.69403158
                 0.00000000   -31.69403158
   2   2p3/2  3/2  -2   1     -31.27103277     0.99832685     0.00000008
                 0.00000008   -31.27103269     0.00000000
   2   3s1/2 -1/2  -1   1      -3.37472559    -0.99970426    -0.00000028
                -0.00000028    -3.37472587
   2   3s1/2  1/2  -1   1      -3.37472559     0.99970426     0.00000028
                 0.00000028    -3.37472531     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64245612    -0.99970104    -0.00000027
                -0.00000027    -1.64245640
   2   3p3/2 -1/2  -2   1      -1.64245612    -0.33323368    -0.00000009    -0.00000026
                -0.00000009    -1.64245621
                 0.00000000    -1.64245621
                 0.00000000    -1.64245621
   2   3p1/2 -1/2   1   1      -1.69058109     0.33308069     0.00000009    -0.00000026
                 0.00000009    -1.69058099
                -0.00000000    -1.69058099
                -0.00000000    -1.69058099
   2   3p3/2  1/2  -2   1      -1.64245612     0.33323368     0.00000009    -0.00000026
                 0.00000009    -1.64245603
                 0.00000000    -1.64245603
            ******************************
   2   3p1/2  1/2   1   1      -1.69058109    -0.33308069    -0.00000009    -0.00000026
                -0.00000009    -1.69058118
                -0.00000000    -1.69058118
                 0.00000000    -1.69058118
   2   3p3/2  3/2  -2   1      -1.64245612     0.99970104     0.00000027
                 0.00000027    -1.64245585     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    -355.62731695     -1761355.220    -0.992
   2   1s1/2  1/2  -1   1    -355.62731695      1761355.220     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.13821432      -154129.650    -0.999
   2   2s1/2  1/2  -1   1     -38.13821413       154129.651     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27103285       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.27103280        -8615.458    -0.333
   2   2p1/2 -1/2   1   6     -31.69403153       -45067.918     0.332
   2   2p3/2  1/2  -2   2     -31.27103274         8615.452     0.333
   2   2p1/2  1/2   1   2     -31.69403158        45067.923    -0.332
   2   2p3/2  3/2  -2   1     -31.27103269        25846.365     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37472587       -21227.180    -1.000
   2   3s1/2  1/2  -1   2      -3.37472531        21227.179     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64245639        -2967.755    -1.000
   2   3p3/2 -1/2  -2   3      -1.64245621         -989.261    -0.333
   2   3p1/2 -1/2   1   5      -1.69058099        -5189.473     0.333
   2   3p3/2  1/2  -2   2      -1.64245603          989.242     0.333
   2   3p1/2  1/2   1   2      -1.69058118         5189.492    -0.333
   2   3p3/2  3/2  -2   2      -1.64245585         2967.754     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.03542461    -0.99096564    -0.00000000
                -0.00000000  -392.03542461
   3   1s1/2  1/2  -1   1    -392.03542461     0.99096564     0.00000000
                 0.00000000  -392.03542460     0.00000000
   3   2s1/2 -1/2  -1   1     -42.99085085    -0.99840671    -0.00000071
                -0.00000071   -42.99085156
   3   2s1/2  1/2  -1   1     -42.99085085     0.99840671     0.00000071
                 0.00000071   -42.99085014     0.00000000
   3   2p3/2 -3/2  -2   1     -35.59490547    -0.99813538    -0.00000056
                -0.00000056   -35.59490603
   3   2p3/2 -1/2  -2   1     -35.59490547    -0.33271179    -0.00000019    -0.00000052
                -0.00000019   -35.59490566
                 0.00000000   -35.59490566
                 0.00000000   -35.59490566
   3   2p1/2 -1/2   1   1     -36.11519740     0.33176164     0.00000018    -0.00000052
                 0.00000018   -36.11519722
                -0.00000000   -36.11519722
                -0.00000000   -36.11519722
   3   2p3/2  1/2  -2   1     -35.59490547     0.33271179     0.00000019    -0.00000052
                 0.00000019   -35.59490529
                 0.00000000   -35.59490529
            ******************************
   3   2p1/2  1/2   1   1     -36.11519740    -0.33176164    -0.00000018    -0.00000052
                -0.00000018   -36.11519758
                -0.00000000   -36.11519758
                 0.00000000   -36.11519758
   3   2p3/2  3/2  -2   1     -35.59490547     0.99813538     0.00000056
                 0.00000056   -35.59490492     0.00000000
   3   3s1/2 -1/2  -1   1      -3.93714285    -0.99966321    -0.00000184
                -0.00000184    -3.93714469
   3   3s1/2  1/2  -1   1      -3.93714285     0.99966321     0.00000184
                 0.00000184    -3.93714101     0.00000000
   3   3p3/2 -3/2  -2   1      -2.01936247    -0.99965525    -0.00000180
                -0.00000180    -2.01936427
   3   3p3/2 -1/2  -2   1      -2.01936247    -0.33321842    -0.00000060    -0.00000170
                -0.00000060    -2.01936307
                 0.00000000    -2.01936307
                 0.00000000    -2.01936307
   3   3p1/2 -1/2   1   1      -2.08081195     0.33304184     0.00000060    -0.00000170
                 0.00000060    -2.08081134
                -0.00000000    -2.08081134
                -0.00000000    -2.08081134
   3   3p3/2  1/2  -2   1      -2.01936247     0.33321842     0.00000060    -0.00000170
                 0.00000060    -2.01936187
                 0.00000000    -2.01936187
            ******************************
   3   3p1/2  1/2   1   1      -2.08081195    -0.33304184    -0.00000060    -0.00000170
                -0.00000060    -2.08081255
                -0.00000000    -2.08081255
                 0.00000000    -2.08081255
   3   3p3/2  3/2  -2   1      -2.01936247     0.99965525     0.00000180
                 0.00000180    -2.01936067     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    -392.03542461     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.03542460      2023733.361     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99085156      -180157.949    -0.998
   3   2s1/2  1/2  -1   2     -42.99085014       180157.957     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.59490603       -30276.084    -0.998
   3   2p3/2 -1/2  -2   3     -35.59490566       -10092.046    -0.333
   3   2p1/2 -1/2   1   5     -36.11519722       -53013.436     0.332
   3   2p3/2  1/2  -2   2     -35.59490529        10092.010     0.333
   3   2p1/2  1/2   1   2     -36.11519758        53013.471    -0.332
   3   2p3/2  3/2  -2   2     -35.59490491        30276.085     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93714469       -25391.945    -1.000
   3   3s1/2  1/2  -1   2      -3.93714101        25391.943     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01936427        -3600.189    -1.000
   3   3p3/2 -1/2  -2   3      -2.01936307        -1200.122    -0.333
   3   3p1/2 -1/2   1   5      -2.08081135        -6323.692     0.333
   3   3p3/2  1/2  -2   2      -2.01936187         1200.004     0.333
   3   3p1/2  1/2   1   2      -2.08081255         6323.811    -0.333
   3   3p3/2  3/2  -2   2      -2.01936067         3600.189     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.006
  *********************************************************


          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    -430.20681752    -0.99014032    -0.00000002
                -0.00000002  -430.20681753
   4   1s1/2  1/2  -1   1    -430.20681752     0.99014032     0.00000002
                 0.00000002  -430.20681750     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05200622    -0.99823631    -0.00000219
                -0.00000219   -48.05200841
   4   2s1/2  1/2  -1   1     -48.05200622     0.99823631     0.00000219
                 0.00000219   -48.05200402     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10664681    -0.99793365    -0.00000172
                -0.00000172   -40.10664853
   4   2p3/2 -1/2  -2   1     -40.10664681    -0.33264455    -0.00000057    -0.00000160
                -0.00000057   -40.10664739
                 0.00000000   -40.10664739
                 0.00000000   -40.10664739
   4   2p1/2 -1/2   1   1     -40.74024043     0.33159014     0.00000056    -0.00000160
                 0.00000056   -40.74023987
                -0.00000000   -40.74023987
                -0.00000000   -40.74023987
   4   2p3/2  1/2  -2   1     -40.10664681     0.33264455     0.00000057    -0.00000160
                 0.00000057   -40.10664624
                 0.00000000   -40.10664624
            ******************************
   4   2p1/2  1/2   1   1     -40.74024043    -0.33159014    -0.00000056    -0.00000160
                -0.00000056   -40.74024099
                -0.00000000   -40.74024099
                 0.00000000   -40.74024099
   4   2p3/2  3/2  -2   1     -40.10664681     0.99793365     0.00000172
                 0.00000172   -40.10664509     0.00000000
   4   3s1/2 -1/2  -1   1      -4.49137109    -0.99962130    -0.00000516
                -0.00000516    -4.49137625
   4   3s1/2  1/2  -1   1      -4.49137109     0.99962130     0.00000516
                 0.00000516    -4.49136593     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38427417    -0.99960898    -0.00000502
                -0.00000502    -2.38427919
   4   3p3/2 -1/2  -2   1      -2.38427417    -0.33320299    -0.00000167    -0.00000474
                -0.00000167    -2.38427585
                 0.00000000    -2.38427585
                 0.00000000    -2.38427585
   4   3p1/2 -1/2   1   1      -2.46099290     0.33300239     0.00000168    -0.00000474
                 0.00000168    -2.46099122
                -0.00000000    -2.46099122
                -0.00000000    -2.46099122
   4   3p3/2  1/2  -2   1      -2.38427417     0.33320299     0.00000167    -0.00000474
                 0.00000167    -2.38427250
                 0.00000000    -2.38427250
            ******************************
   4   3p1/2  1/2   1   1      -2.46099290    -0.33300239    -0.00000168    -0.00000474
                -0.00000168    -2.46099458
                -0.00000000    -2.46099458
                 0.00000000    -2.46099458
   4   3p3/2  3/2  -2   1      -2.38427417     0.99960898     0.00000502
                 0.00000502    -2.38426915     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    -430.20681753     -2312159.929    -0.990
   4   1s1/2  1/2  -1   1    -430.20681750      2312159.929     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05200841      -209109.281    -0.998
   4   2s1/2  1/2  -1   2     -48.05200402       209109.305     0.998
                                                      0.024    -0.000

   4   2p3/2 -3/2  -2   9     -40.10664854       -35186.573    -0.998
   4   2p3/2 -1/2  -2   3     -40.10664739       -11728.912    -0.333
   4   2p1/2 -1/2   1   5     -40.74023987       -61883.120     0.332
   4   2p3/2  1/2  -2   6     -40.10664624        11728.805     0.333
   4   2p1/2  1/2   1   2     -40.74024099        61883.223    -0.332
   4   2p3/2  3/2  -2   2     -40.10664509        35186.577     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49137625       -29941.636    -1.000
   4   3s1/2  1/2  -1   3      -4.49136593        29941.625     1.000
                                                     -0.011     0.000

   4   3p3/2 -3/2  -2  14      -2.38427919        -4284.889    -1.000
   4   3p3/2 -1/2  -2   3      -2.38427584        -1428.454    -0.333
   4   3p1/2 -1/2   1   5      -2.46099122        -7562.970     0.333
   4   3p3/2  1/2  -2   3      -2.38427250         1428.138     0.333
   4   3p1/2  1/2   1   3      -2.46099458         7563.288    -0.333
   4   3p3/2  3/2  -2   3      -2.38426916         4284.887     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -109.40667709    -0.99720448     0.00000001
                 0.00000001  -109.40667709
   5   1s1/2  1/2  -1   1    -109.40667709     0.99720448    -0.00000001
                -0.00000001  -109.40667710     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76506748    -0.99962107     0.00000001
                 0.00000001    -6.76506748
   5   2s1/2  1/2  -1   1      -6.76506748     0.99962107    -0.00000001
                -0.00000001    -6.76506749     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97597152    -0.99958017     0.00000001
                 0.00000001    -3.97597151
   5   2p3/2 -1/2  -2   1      -3.97597152    -0.33319339     0.00000000     0.00000001
                 0.00000000    -3.97597152
                 0.00000000    -3.97597152
                -0.00000000    -3.97597152
   5   2p1/2 -1/2   1   1      -4.00832003     0.33298168    -0.00000000     0.00000001
                -0.00000000    -4.00832003
                -0.00000000    -4.00832003
                 0.00000000    -4.00832003
   5   2p3/2  1/2  -2   1      -3.97597152     0.33319339    -0.00000000     0.00000001
                -0.00000000    -3.97597152
                 0.00000000    -3.97597152
            ******************************
   5   2p1/2  1/2   1   1      -4.00832003    -0.33298168     0.00000000     0.00000001
                 0.00000000    -4.00832003
                -0.00000000    -4.00832003
                -0.00000000    -4.00832003
   5   2p3/2  3/2  -2   1      -3.97597152     0.99958017    -0.00000001
                -0.00000001    -3.97597152     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    -109.40667709      -345274.590    -0.997
   5   1s1/2  1/2  -1   1    -109.40667710       345274.590     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76506748       -23348.261    -1.000
   5   2s1/2  1/2  -1   1      -6.76506749        23348.261     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97597151        -3546.549    -1.000
   5   2p3/2 -1/2  -2   3      -3.97597152        -1182.183    -0.333
   5   2p1/2 -1/2   1   6      -4.00832003        -6009.669     0.333
   5   2p3/2  1/2  -2   2      -3.97597152         1182.183     0.333
   5   2p1/2  1/2   1   2      -4.00832003         6009.668    -0.333
   5   2p3/2  3/2  -2   1      -3.97597152         3546.549     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.64420188    -0.99175392    -0.00000001
                -0.00000001  -355.64420188
   6   1s1/2  1/2  -1   1    -355.64420188     0.99175392     0.00000001
                 0.00000001  -355.64420187     0.00000000
   6   2s1/2 -1/2  -1   1     -38.15654888    -0.99856831     0.00000001
                 0.00000001   -38.15654887
   6   2s1/2  1/2  -1   1     -38.15654888     0.99856831    -0.00000001
                -0.00000001   -38.15654889     0.00000000
   6   2p3/2 -3/2  -2   1     -31.28921587    -0.99832687     0.00000000
                 0.00000000   -31.28921586
   6   2p3/2 -1/2  -2   1     -31.28921587    -0.33277562     0.00000000     0.00000000
                 0.00000000   -31.28921586
                 0.00000000   -31.28921586
                -0.00000000   -31.28921586
   6   2p1/2 -1/2   1   1     -31.71220703     0.33192417    -0.00000000     0.00000000
                -0.00000000   -31.71220703
                -0.00000000   -31.71220703
                 0.00000000   -31.71220703
   6   2p3/2  1/2  -2   1     -31.28921587     0.33277562    -0.00000000     0.00000000
                -0.00000000   -31.28921587
                 0.00000000   -31.28921587
            ******************************
   6   2p1/2  1/2   1   1     -31.71220703    -0.33192417     0.00000000     0.00000000
                 0.00000000   -31.71220703
                -0.00000000   -31.71220703
                -0.00000000   -31.71220703
   6   2p3/2  3/2  -2   1     -31.28921587     0.99832687    -0.00000000
                -0.00000000   -31.28921587     0.00000000
   6   3s1/2 -1/2  -1   1      -3.38869852    -0.99970391    -0.00000002
                -0.00000002    -3.38869853
   6   3s1/2  1/2  -1   1      -3.38869852     0.99970391     0.00000002
                 0.00000002    -3.38869850     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65518054    -0.99970046    -0.00000002
                -0.00000002    -1.65518056
   6   3p3/2 -1/2  -2   1      -1.65518054    -0.33323349    -0.00000001    -0.00000002
                -0.00000001    -1.65518054
                 0.00000000    -1.65518054
                 0.00000000    -1.65518054
   6   3p1/2 -1/2   1   1      -1.70341858     0.33308023     0.00000001    -0.00000002
                 0.00000001    -1.70341857
                -0.00000000    -1.70341857
                -0.00000000    -1.70341857
   6   3p3/2  1/2  -2   1      -1.65518054     0.33323349     0.00000001    -0.00000002
                 0.00000001    -1.65518053
                 0.00000000    -1.65518053
            ******************************
   6   3p1/2  1/2   1   1      -1.70341858    -0.33308023    -0.00000001    -0.00000002
                -0.00000001    -1.70341859
                -0.00000000    -1.70341859
                 0.00000000    -1.70341859
   6   3p3/2  3/2  -2   1      -1.65518054     0.99970046     0.00000002
                 0.00000002    -1.65518051     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    -355.64420188     -1761354.043    -0.992
   6   1s1/2  1/2  -1   1    -355.64420187      1761354.043     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15654887      -154128.916    -0.999
   6   2s1/2  1/2  -1   1     -38.15654889       154128.916     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28921586       -25845.984    -0.998
   6   2p3/2 -1/2  -2   1     -31.28921587        -8615.328    -0.333
   6   2p1/2 -1/2   1   4     -31.71220703       -45067.239     0.332
   6   2p3/2  1/2  -2   1     -31.28921587         8615.328     0.333
   6   2p1/2  1/2   1   1     -31.71220702        45067.239    -0.332
   6   2p3/2  3/2  -2   1     -31.28921587        25845.984     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38869853       -21251.280    -1.000
   6   3s1/2  1/2  -1   2      -3.38869850        21251.280     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.65518056        -2973.303    -1.000
   6   3p3/2 -1/2  -2   2      -1.65518054         -991.101    -0.333
   6   3p1/2 -1/2   1   4      -1.70341857        -5198.943     0.333
   6   3p3/2  1/2  -2   2      -1.65518053          991.101     0.333
   6   3p1/2  1/2   1   2      -1.70341859         5198.943    -0.333
   6   3p3/2  3/2  -2   2      -1.65518051         2973.303     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:  0.00000037

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.05161883    -0.99096564    -0.00000000
                -0.00000000  -392.05161884
   7   1s1/2  1/2  -1   1    -392.05161883     0.99096564     0.00000000
                 0.00000000  -392.05161883     0.00000000
   7   2s1/2 -1/2  -1   1     -43.00747567    -0.99840671     0.00000030
                 0.00000030   -43.00747537
   7   2s1/2  1/2  -1   1     -43.00747567     0.99840671    -0.00000030
                -0.00000030   -43.00747597     0.00000000
   7   2p3/2 -3/2  -2   1     -35.61147636    -0.99813538     0.00000023
                 0.00000023   -35.61147613
   7   2p3/2 -1/2  -2   1     -35.61147636    -0.33271179     0.00000008     0.00000022
                 0.00000008   -35.61147629
                 0.00000000   -35.61147629
                -0.00000000   -35.61147629
   7   2p1/2 -1/2   1   1     -36.13176620     0.33176164    -0.00000008     0.00000022
                -0.00000008   -36.13176628
                -0.00000000   -36.13176628
                 0.00000000   -36.13176628
   7   2p3/2  1/2  -2   1     -35.61147636     0.33271179    -0.00000008     0.00000022
                -0.00000008   -35.61147644
                 0.00000000   -35.61147644
            ******************************
   7   2p1/2  1/2   1   1     -36.13176620    -0.33176164     0.00000008     0.00000022
                 0.00000008   -36.13176613
                -0.00000000   -36.13176613
                -0.00000000   -36.13176613
   7   2p3/2  3/2  -2   1     -35.61147636     0.99813538    -0.00000023
                -0.00000023   -35.61147660     0.00000000
   7   3s1/2 -1/2  -1   1      -3.95087644    -0.99966295     0.00000076
                 0.00000076    -3.95087568
   7   3s1/2  1/2  -1   1      -3.95087644     0.99966295    -0.00000076
                -0.00000076    -3.95087720     0.00000000
   7   3p3/2 -3/2  -2   1      -2.03222425    -0.99965481     0.00000074
                 0.00000074    -2.03222351
   7   3p3/2 -1/2  -2   1      -2.03222425    -0.33321827     0.00000025     0.00000070
                 0.00000025    -2.03222401
                 0.00000000    -2.03222401
                -0.00000000    -2.03222401
   7   3p1/2 -1/2   1   1      -2.09376499     0.33304149    -0.00000025     0.00000070
                -0.00000025    -2.09376524
                -0.00000000    -2.09376524
                 0.00000000    -2.09376524
   7   3p3/2  1/2  -2   1      -2.03222425     0.33321827    -0.00000025     0.00000070
                -0.00000025    -2.03222450
                 0.00000000    -2.03222450
            ******************************
   7   3p1/2  1/2   1   1      -2.09376499    -0.33304149     0.00000025     0.00000070
                 0.00000025    -2.09376474
                -0.00000000    -2.09376474
                -0.00000000    -2.09376474
   7   3p3/2  3/2  -2   1      -2.03222425     0.99965481    -0.00000074
                -0.00000074    -2.03222500     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    -392.05161884     -2023733.538    -0.991
   7   1s1/2  1/2  -1   1    -392.05161883      2023733.538     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00747537      -180158.037    -0.998
   7   2s1/2  1/2  -1   2     -43.00747597       180158.034     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.61147613       -30275.992    -0.998
   7   2p3/2 -1/2  -2   3     -35.61147629       -10091.990    -0.333
   7   2p1/2 -1/2   1   5     -36.13176628       -53013.288     0.332
   7   2p3/2  1/2  -2   2     -35.61147644        10092.005     0.333
   7   2p1/2  1/2   1   2     -36.13176613        53013.274    -0.332
   7   2p3/2  3/2  -2   1     -35.61147660        30275.992     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95087568       -25410.250    -1.000
   7   3s1/2  1/2  -1   2      -3.95087720        25410.251     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03222351        -3604.641    -1.000
   7   3p3/2 -1/2  -2   3      -2.03222401        -1201.523    -0.333
   7   3p1/2 -1/2   1   5      -2.09376524        -6331.348     0.333
   7   3p3/2  1/2  -2   2      -2.03222450         1201.571     0.333
   7   3p1/2  1/2   1   2      -2.09376474         6331.299    -0.333
   7   3p3/2  3/2  -2   2      -2.03222500         3604.641     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          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    -430.21742018    -0.99014032     0.00000002
                 0.00000002  -430.21742016
   8   1s1/2  1/2  -1   1    -430.21742018     0.99014032    -0.00000002
                -0.00000002  -430.21742020     0.00000000
   8   2s1/2 -1/2  -1   1     -48.06199885    -0.99823630     0.00000404
                 0.00000404   -48.06199482
   8   2s1/2  1/2  -1   1     -48.06199885     0.99823630    -0.00000404
                -0.00000404   -48.06200289     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11668181    -0.99793364     0.00000316
                 0.00000316   -40.11667865
   8   2p3/2 -1/2  -2   1     -40.11668181    -0.33264455     0.00000105     0.00000295
                 0.00000105   -40.11668076
                 0.00000000   -40.11668076
                -0.00000000   -40.11668076
   8   2p1/2 -1/2   1   1     -40.75027989     0.33159013    -0.00000103     0.00000295
                -0.00000103   -40.75028092
                -0.00000000   -40.75028092
                 0.00000000   -40.75028092
   8   2p3/2  1/2  -2   1     -40.11668181     0.33264455    -0.00000105     0.00000295
                -0.00000105   -40.11668286
                 0.00000000   -40.11668286
            ******************************
   8   2p1/2  1/2   1   1     -40.75027989    -0.33159013     0.00000103     0.00000295
                 0.00000103   -40.75027886
                -0.00000000   -40.75027886
                -0.00000000   -40.75027886
   8   2p3/2  3/2  -2   1     -40.11668181     0.99793364    -0.00000316
                -0.00000316   -40.11668497     0.00000000
   8   3s1/2 -1/2  -1   1      -4.50019371    -0.99962117     0.00000947
                 0.00000947    -4.50018425
   8   3s1/2  1/2  -1   1      -4.50019371     0.99962117    -0.00000947
                -0.00000947    -4.50020318     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39260609    -0.99960873     0.00000921
                 0.00000921    -2.39259688
   8   3p3/2 -1/2  -2   1      -2.39260609    -0.33320291     0.00000307     0.00000870
                 0.00000307    -2.39260302
                 0.00000000    -2.39260302
                -0.00000000    -2.39260302
   8   3p1/2 -1/2   1   1      -2.46938103     0.33300220    -0.00000308     0.00000870
                -0.00000308    -2.46938411
                -0.00000000    -2.46938411
                 0.00000000    -2.46938411
   8   3p3/2  1/2  -2   1      -2.39260609     0.33320291    -0.00000307     0.00000870
                -0.00000307    -2.39260916
                 0.00000000    -2.39260916
            ******************************
   8   3p1/2  1/2   1   1      -2.46938103    -0.33300220     0.00000308     0.00000870
                 0.00000308    -2.46937794
                -0.00000000    -2.46937794
                -0.00000000    -2.46937794
   8   3p3/2  3/2  -2   1      -2.39260609     0.99960873    -0.00000921
                -0.00000921    -2.39261530     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    -430.21742016     -2312161.792    -0.990
   8   1s1/2  1/2  -1   1    -430.21742020      2312161.791     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06199481      -209110.181    -0.998
   8   2s1/2  1/2  -1   2     -48.06200289       209110.136     0.998
                                                     -0.045     0.000

   8   2p3/2 -3/2  -2   9     -40.11667865       -35186.792    -0.998
   8   2p3/2 -1/2  -2   3     -40.11668076       -11728.831    -0.333
   8   2p1/2 -1/2   1   5     -40.75028092       -61883.641     0.332
   8   2p3/2  1/2  -2   2     -40.11668286        11729.027     0.333
   8   2p1/2  1/2   1   2     -40.75027886        61883.453    -0.332
   8   2p3/2  3/2  -2   2     -40.11668497        35186.784     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50018425       -29951.336    -1.000
   8   3s1/2  1/2  -1   3      -4.50020318        29951.355     1.000
                                                      0.020    -0.000

   8   3p3/2 -3/2  -2  14      -2.39259689        -4287.467    -1.000
   8   3p3/2 -1/2  -2   3      -2.39260302        -1428.867    -0.333
   8   3p1/2 -1/2   1   5      -2.46938411        -7567.783     0.333
   8   3p3/2  1/2  -2   3      -2.39260916         1429.446     0.333
   8   3p1/2  1/2   1   3      -2.46937795         7567.200    -0.333
   8   3p3/2  3/2  -2   3      -2.39261529         4287.471     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


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


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


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

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


 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

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

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

     NO thermal lattice vibrations NOR spin fluctuations to deal with

     setting of parameters and array dimensions

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


 497 E= 1.0593 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01092           0.00000          -0.00000           0.00003
 TOT  GF           4.94335           0.00001          -0.00000           0.01132
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01655           0.00000           0.00000           0.00002
 TOT  GF           7.49074           0.00001           0.00000           0.00716
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01084           0.00000           0.00000           0.00001
 TOT  GF           4.90731           0.00003           0.00000           0.00589
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00866           0.00000           0.00000           0.00000
 TOT  GF           3.92090           0.00005           0.00000           0.00136
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01262          -0.00000           0.00000          -0.00000
 TOT  GF           5.71189          -0.00001           0.00000          -0.00135
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01680           0.00000          -0.00000          -0.00001
 TOT  GF           7.60436           0.00001          -0.00000          -0.00329
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01176          -0.00000          -0.00000          -0.00000
 TOT  GF           5.32353          -0.00001          -0.00000          -0.00222
 -------------------------------------------------------------------------------

 497 E= 1.0593 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00985          -0.00000          -0.00000           0.00004
 TOT  GF           4.45930          -0.00009          -0.00000           0.01610
 ===============================================================================

 498 E= 1.0615 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02193           0.00000          -0.00000           0.00005
 TOT  GF           4.98450           0.00001          -0.00000           0.01074
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03284           0.00000           0.00000           0.00003
 TOT  GF           7.37121           0.00001           0.00000           0.00715
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02158           0.00000           0.00000           0.00003
 TOT  GF           4.86235           0.00003           0.00000           0.00583
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01728           0.00000           0.00000           0.00001
 TOT  GF           3.90126           0.00005           0.00000           0.00117
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02534          -0.00000           0.00000          -0.00001
 TOT  GF           5.75657          -0.00001           0.00000          -0.00148
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03340           0.00000          -0.00000          -0.00001
 TOT  GF           7.51116           0.00001          -0.00000          -0.00313
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02345          -0.00000          -0.00000          -0.00001
 TOT  GF           5.29204          -0.00001          -0.00000          -0.00202
 -------------------------------------------------------------------------------

 498 E= 1.0615 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01968          -0.00000          -0.00000           0.00007
 TOT  GF           4.44750          -0.00009          -0.00000           0.01667
 ===============================================================================

 499 E= 1.0637 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03304           0.00000          -0.00000           0.00007
 TOT  GF           5.02593           0.00001          -0.00000           0.01012
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04887           0.00000           0.00000           0.00005
 TOT  GF           7.25652           0.00001           0.00000           0.00713
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03223           0.00000           0.00000           0.00004
 TOT  GF           4.81948           0.00003           0.00000           0.00577
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02586           0.00000           0.00000           0.00001
 TOT  GF           3.88284           0.00005           0.00000           0.00098
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03816          -0.00000           0.00000          -0.00001
 TOT  GF           5.80159          -0.00001           0.00000          -0.00163
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04979           0.00000          -0.00000          -0.00002
 TOT  GF           7.42241           0.00001          -0.00000          -0.00298
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03508          -0.00000          -0.00000          -0.00001
 TOT  GF           5.26255          -0.00001          -0.00000          -0.00184
 -------------------------------------------------------------------------------

 499 E= 1.0637 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02948          -0.00000          -0.00000           0.00011
 TOT  GF           4.43703          -0.00008          -0.00000           0.01724
 ===============================================================================

 500 E= 1.0659 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               0.01059           0.00000          -0.00000           0.00008
 SUM               1.40664           0.00000          -0.00000           0.00001
 MJ= -1/2          0.70332          -0.70328           0.00003          -2.62144
 MJ=  1/2          0.70332           0.70329          -0.00003           2.62145

 500 E= 1.0659 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               0.01721           0.00000          -0.00000          -0.00000
 SUM               2.23683           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.37135          -0.37134          -0.37130          -0.14653
 MJ= -1/2          0.74707           0.00147          -0.37424          -0.30210
 MJ=  1/2          0.74707          -0.00147           0.37424           0.30210
 MJ=  3/2          0.37135           0.37134           0.37131           0.14653

 500 E= 1.0659 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               0.00976           0.00000          -0.00000          -0.00000
 SUM               1.28287           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.12053          -0.12053          -0.24106          -0.00252
 MJ= -3/2          0.28118          -0.04198          -0.40076          -0.00815
 MJ= -1/2          0.23973           0.08183          -0.16077          -0.00337
 MJ=  1/2          0.23973          -0.08183           0.16077           0.00337
 MJ=  3/2          0.28118           0.04198           0.40076           0.00815
 MJ=  5/2          0.12053           0.12053           0.24106           0.00252

 500 E= 1.0659 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               0.00108           0.00000           0.00000          -0.00000
 SUM               0.14120           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01042          -0.01042          -0.03125           0.00023
 MJ= -5/2          0.02017           0.00048          -0.05067          -0.00002
 MJ= -3/2          0.01830           0.00142          -0.02816           0.00000
 MJ= -1/2          0.02171          -0.00487          -0.00842           0.00005
 MJ=  1/2          0.02171           0.00487           0.00841          -0.00005
 MJ=  3/2          0.01830          -0.00142           0.02816          -0.00000
 MJ=  5/2          0.02017          -0.00048           0.05067           0.00002
 MJ=  7/2          0.01042           0.01042           0.03125          -0.00023

 500 E= 1.0659 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03864           0.00000          -0.00000           0.00008
 TOT  GF           5.06754           0.00001          -0.00000           0.00948
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.00208           0.00000          -0.00000           0.00006
 SUM               0.27409           0.00000          -0.00000           0.00001
 MJ= -1/2          0.13705          -0.13704           0.00001          -0.74430
 MJ=  1/2          0.13705           0.13704          -0.00001           0.74431

 500 E= 1.0659 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               0.00778           0.00000          -0.00000          -0.00000
 SUM               1.00666           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.16721          -0.16721          -0.16718          -0.16790
 MJ= -1/2          0.33612           0.00058          -0.16832          -0.34756
 MJ=  1/2          0.33612          -0.00058           0.16832           0.34756
 MJ=  3/2          0.16721           0.16721           0.16718           0.16790

 500 E= 1.0659 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               0.04563           0.00000           0.00000           0.00000
 SUM               5.70111           0.00001           0.00000           0.00000
 MJ= -5/2          0.55594          -0.55592          -1.11153          -0.31883
 MJ= -3/2          1.19795          -0.11334          -1.73976          -0.67063
 MJ= -1/2          1.09666           0.20845          -0.65241          -0.23120
 MJ=  1/2          1.09667          -0.20844           0.65241           0.23121
 MJ=  3/2          1.19794           0.11334           1.73976           0.67063
 MJ=  5/2          0.55595           0.55592           1.11153           0.31883

 500 E= 1.0659 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               0.00126           0.00000           0.00000          -0.00000
 SUM               0.16466           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01233          -0.01233          -0.03698           0.00016
 MJ= -5/2          0.02330           0.00120          -0.05884          -0.00019
 MJ= -3/2          0.02093           0.00120          -0.03200          -0.00008
 MJ= -1/2          0.02577          -0.00613          -0.00982           0.00002
 MJ=  1/2          0.02577           0.00613           0.00982          -0.00002
 MJ=  3/2          0.02093          -0.00120           0.03200           0.00008
 MJ=  5/2          0.02330          -0.00120           0.05884           0.00019
 MJ=  7/2          0.01233           0.01233           0.03698          -0.00016

 500 E= 1.0659 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05676           0.00000           0.00000           0.00006
 TOT  GF           7.14652           0.00001           0.00000           0.00712
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.00238           0.00000          -0.00000           0.00004
 SUM               0.31414           0.00000          -0.00000           0.00001
 MJ= -1/2          0.15707          -0.15706           0.00001          -0.86765
 MJ=  1/2          0.15707           0.15706          -0.00001           0.86766

 500 E= 1.0659 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               0.00834          -0.00000          -0.00000          -0.00000
 SUM               1.07864          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17900          -0.17899          -0.17897          -0.16644
 MJ= -1/2          0.36032           0.00079          -0.18053          -0.34660
 MJ=  1/2          0.36032          -0.00079           0.18053           0.34660
 MJ=  3/2          0.17900           0.17899           0.17897           0.16644

 500 E= 1.0659 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               0.02560           0.00000           0.00000           0.00000
 SUM               3.23006           0.00003           0.00000           0.00000
 MJ= -5/2          0.31188          -0.31186          -0.62350          -0.23755
 MJ= -3/2          0.69045          -0.08515          -0.99276          -0.50840
 MJ= -1/2          0.61270           0.15569          -0.38409          -0.17675
 MJ=  1/2          0.61270          -0.15568           0.38409           0.17675
 MJ=  3/2          0.69045           0.08516           0.99275           0.50839
 MJ=  5/2          0.31188           0.31187           0.62352           0.23755

 500 E= 1.0659 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               0.00119           0.00000           0.00000          -0.00000
 SUM               0.15578           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01165          -0.01165          -0.03494           0.00018
 MJ= -5/2          0.02206           0.00109          -0.05568          -0.00015
 MJ= -3/2          0.01984           0.00117          -0.03034          -0.00005
 MJ= -1/2          0.02434          -0.00575          -0.00930           0.00003
 MJ=  1/2          0.02434           0.00575           0.00930          -0.00003
 MJ=  3/2          0.01984          -0.00117           0.03034           0.00005
 MJ=  5/2          0.02206          -0.00109           0.05568           0.00015
 MJ=  7/2          0.01165           0.01165           0.03494          -0.00018

 500 E= 1.0659 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03751           0.00000           0.00000           0.00004
 TOT  GF           4.77862           0.00003           0.00000           0.00571
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.00269           0.00000          -0.00000           0.00000
 SUM               0.35526           0.00000           0.00000           0.00000
 MJ= -1/2          0.17763          -0.17762           0.00001          -1.00793
 MJ=  1/2          0.17763           0.17762          -0.00001           1.00793

 500 E= 1.0659 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               0.00880          -0.00000          -0.00000          -0.00000
 SUM               1.13853          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18879          -0.18878          -0.18876          -0.16581
 MJ= -1/2          0.38048           0.00098          -0.19070          -0.34722
 MJ=  1/2          0.38048          -0.00098           0.19070           0.34722
 MJ=  3/2          0.18879           0.18878           0.18876           0.16581

 500 E= 1.0659 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               0.01751           0.00000           0.00000           0.00000
 SUM               2.22413           0.00005           0.00000           0.00000
 MJ= -5/2          0.21429          -0.21427          -0.42837          -0.20122
 MJ= -3/2          0.47803          -0.06368          -0.68492          -0.43223
 MJ= -1/2          0.41975           0.11523          -0.26741          -0.15065
 MJ=  1/2          0.41975          -0.11521           0.26740           0.15064
 MJ=  3/2          0.47803           0.06370           0.68491           0.43223
 MJ=  5/2          0.21430           0.21428           0.42839           0.20122

 500 E= 1.0659 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               0.00113           0.00000           0.00000          -0.00000
 SUM               0.14769           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01103          -0.01103          -0.03309           0.00019
 MJ= -5/2          0.02092           0.00100          -0.05280          -0.00011
 MJ= -3/2          0.01884           0.00112          -0.02882          -0.00003
 MJ= -1/2          0.02305          -0.00541          -0.00882           0.00004
 MJ=  1/2          0.02305           0.00541           0.00882          -0.00004
 MJ=  3/2          0.01884          -0.00112           0.02882           0.00003
 MJ=  5/2          0.02092          -0.00100           0.05280           0.00011
 MJ=  7/2          0.01103           0.01103           0.03309          -0.00019

 500 E= 1.0659 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03013           0.00000           0.00000           0.00001
 TOT  GF           3.86562           0.00005           0.00000           0.00080
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.01009          -0.00000           0.00000          -0.00001
 SUM               1.33311          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.66655          -0.66652           0.00003          -2.47892
 MJ=  1/2          0.66655           0.66652          -0.00003           2.47892

 500 E= 1.0659 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               0.01889          -0.00000           0.00000           0.00000
 SUM               2.45628          -0.00000           0.00000           0.00000
 MJ= -3/2          0.40791          -0.40791          -0.40787          -0.15816
 MJ= -1/2          0.82023           0.00148          -0.41082          -0.32567
 MJ=  1/2          0.82023          -0.00148           0.41082           0.32567
 MJ=  3/2          0.40791           0.40791           0.40787           0.15816

 500 E= 1.0659 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               0.01391          -0.00000          -0.00000           0.00000
 SUM               1.83169          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.16980          -0.16980          -0.33959          -0.00353
 MJ= -3/2          0.40786          -0.07027          -0.57663          -0.01143
 MJ= -1/2          0.33818           0.13831          -0.23824          -0.00488
 MJ=  1/2          0.33818          -0.13832           0.23824           0.00488
 MJ=  3/2          0.40786           0.07027           0.57663           0.01143
 MJ=  5/2          0.16980           0.16980           0.33959           0.00353

 500 E= 1.0659 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               0.00172           0.00000          -0.00000          -0.00000
 SUM               0.22574           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01512          -0.01512          -0.04535           0.00019
 MJ= -5/2          0.03451          -0.00452          -0.08400          -0.00028
 MJ= -3/2          0.03169           0.00733          -0.05120          -0.00029
 MJ= -1/2          0.03155          -0.00713          -0.01221           0.00002
 MJ=  1/2          0.03155           0.00713           0.01221          -0.00002
 MJ=  3/2          0.03169          -0.00733           0.05120           0.00029
 MJ=  5/2          0.03451           0.00452           0.08400           0.00028
 MJ=  7/2          0.01512           0.01512           0.04535          -0.00019

 500 E= 1.0659 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04461          -0.00000           0.00000          -0.00001
 TOT  GF           5.84681          -0.00001           0.00000          -0.00180
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.00275          -0.00000           0.00000          -0.00002
 SUM               0.35911          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.17955          -0.17955           0.00001          -0.94980
 MJ=  1/2          0.17955           0.17955          -0.00001           0.94979

 500 E= 1.0659 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               0.00844          -0.00000           0.00000           0.00000
 SUM               1.09265          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18124          -0.18123          -0.18120          -0.17428
 MJ= -1/2          0.36509           0.00088          -0.18296          -0.36216
 MJ=  1/2          0.36509          -0.00088           0.18296           0.36216
 MJ=  3/2          0.18124           0.18123           0.18120           0.17428

 500 E= 1.0659 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               0.04474           0.00000          -0.00000          -0.00000
 SUM               5.62727           0.00001          -0.00000          -0.00000
 MJ= -5/2          0.57292          -0.57290          -1.14546          -0.33447
 MJ= -3/2          1.10943           0.00928          -1.66832          -0.65399
 MJ= -1/2          1.13129          -0.03491          -0.54803          -0.21782
 MJ=  1/2          1.13128           0.03491           0.54803           0.21782
 MJ=  3/2          1.10943          -0.00927           1.66833           0.65399
 MJ=  5/2          0.57292           0.57290           1.14546           0.33447

 500 E= 1.0659 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               0.00198           0.00000          -0.00000          -0.00000
 SUM               0.25892           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01745          -0.01745          -0.05234           0.00011
 MJ= -5/2          0.03944          -0.00479          -0.09620          -0.00050
 MJ= -3/2          0.03608           0.00813          -0.05819          -0.00042
 MJ= -1/2          0.03649          -0.00847          -0.01401          -0.00001
 MJ=  1/2          0.03649           0.00847           0.01401           0.00001
 MJ=  3/2          0.03608          -0.00813           0.05819           0.00042
 MJ=  5/2          0.03944           0.00479           0.09620           0.00050
 MJ=  7/2          0.01745           0.01745           0.05234          -0.00011

 500 E= 1.0659 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05790           0.00000          -0.00000          -0.00002
 TOT  GF           7.33795           0.00001          -0.00000          -0.00284
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.00312          -0.00000           0.00000          -0.00001
 SUM               0.40902          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.20451          -0.20450           0.00001          -1.10507
 MJ=  1/2          0.20451           0.20450          -0.00001           1.10507

 500 E= 1.0659 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               0.00906          -0.00000           0.00000           0.00000
 SUM               1.17347          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19448          -0.19448          -0.19445          -0.17383
 MJ= -1/2          0.39225           0.00111          -0.19665          -0.36329
 MJ=  1/2          0.39225          -0.00111           0.19665           0.36329
 MJ=  3/2          0.19448           0.19448           0.19445           0.17383

 500 E= 1.0659 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               0.02681          -0.00000          -0.00000          -0.00000
 SUM               3.40786          -0.00001          -0.00000          -0.00000
 MJ= -5/2          0.33822          -0.33820          -0.67616          -0.26073
 MJ= -3/2          0.70036          -0.04349          -1.02844          -0.53254
 MJ= -1/2          0.66536           0.07342          -0.36927          -0.18147
 MJ=  1/2          0.66535          -0.07342           0.36927           0.18147
 MJ=  3/2          0.70036           0.04349           1.02844           0.53254
 MJ=  5/2          0.33821           0.33820           0.67615           0.26073

 500 E= 1.0659 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               0.00187           0.00000          -0.00000          -0.00000
 SUM               0.24463           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01651          -0.01651          -0.04952           0.00013
 MJ= -5/2          0.03723          -0.00445          -0.09084          -0.00043
 MJ= -3/2          0.03407           0.00760          -0.05489          -0.00037
 MJ= -1/2          0.03451          -0.00799          -0.01326           0.00000
 MJ=  1/2          0.03451           0.00799           0.01326          -0.00000
 MJ=  3/2          0.03406          -0.00760           0.05489           0.00037
 MJ=  5/2          0.03723           0.00445           0.09084           0.00043
 MJ=  7/2          0.01651           0.01651           0.04952          -0.00013

 500 E= 1.0659 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04086          -0.00000          -0.00000          -0.00002
 TOT  GF           5.23498          -0.00001          -0.00000          -0.00166
 -------------------------------------------------------------------------------

 500 E= 1.0659 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               0.00350           0.00000          -0.00000           0.00014
 SUM               0.45832           0.00000          -0.00000           0.00002
 MJ= -1/2          0.22916          -0.22915           0.00001          -1.27438
 MJ=  1/2          0.22916           0.22915          -0.00001           1.27440

 500 E= 1.0659 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               0.00954           0.00000          -0.00000          -0.00000
 SUM               1.23670           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20481          -0.20481          -0.20478          -0.17334
 MJ= -1/2          0.41353           0.00131          -0.20740          -0.36423
 MJ=  1/2          0.41353          -0.00131           0.20740           0.36423
 MJ=  3/2          0.20482           0.20481           0.20478           0.17334

 500 E= 1.0659 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               0.01957          -0.00000          -0.00000          -0.00001
 SUM               2.50170          -0.00009          -0.00000          -0.00000
 MJ= -5/2          0.24564          -0.24563          -0.49105          -0.23137
 MJ= -3/2          0.52335          -0.04812          -0.76066          -0.48095
 MJ= -1/2          0.48187           0.08413          -0.28291          -0.16544
 MJ=  1/2          0.48187          -0.08416           0.28292           0.16544
 MJ=  3/2          0.52335           0.04808           0.76068           0.48096
 MJ=  5/2          0.24562           0.24561           0.49101           0.23136

 500 E= 1.0659 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               0.00176           0.00000          -0.00000          -0.00000
 SUM               0.23112           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01562          -0.01562          -0.04685           0.00015
 MJ= -5/2          0.03514          -0.00413          -0.08578          -0.00037
 MJ= -3/2          0.03216           0.00711          -0.05179          -0.00033
 MJ= -1/2          0.03265          -0.00754          -0.01255           0.00001
 MJ=  1/2          0.03265           0.00754           0.01255          -0.00001
 MJ=  3/2          0.03216          -0.00711           0.05179           0.00033
 MJ=  5/2          0.03514           0.00413           0.08578           0.00037
 MJ=  7/2          0.01562           0.01562           0.04685          -0.00015

 500 E= 1.0659 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03437          -0.00000          -0.00000           0.00013
 TOT  GF           4.42785          -0.00008          -0.00000           0.01781
 -------------------------------------------------------------------------------
 TOT DOS          10.85512
     INT           0.08461           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    210.412 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        210.902 sec
                         WALL       211.128 sec

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

          program stopped regularly via STOP_REGULAR

