 

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


          programm execution  on    15/12/2025    at   12:06:52

          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  2.50494620331878  2.84828133218336
                    2  2.52744723700683  2.87386642224381


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.46507   2.50495    721   2.84828   0.020641981
           2    714   2.48700   2.52745    721   2.87387   0.020654401

          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  -25.998509    0.000000    -43.996799   -0.000000    -45.996583   -0.000000
  181    0.000041  -25.997229    0.000000    -43.994045   -0.000000    -45.993642   -0.000000
  211    0.000076  -25.994849    0.000000    -43.988920   -0.000000    -45.988169   -0.000000
  241    0.000142  -25.990424    0.000000    -43.979383   -0.000000    -45.977983   -0.000000
  271    0.000263  -25.982195    0.000000    -43.961628   -0.000000    -45.959017   -0.000000
  301    0.000489  -25.966885    0.000000    -43.928558   -0.000000    -45.923687   -0.000000
  331    0.000909  -25.938380    0.000000    -43.866902   -0.000000    -45.857807   -0.000000
  361    0.001688  -25.885237    0.000000    -43.751782   -0.000000    -45.734783   -0.000000
  391    0.003135  -25.785961    0.000000    -43.536443   -0.000000    -45.504636   -0.000000
  421    0.005823  -25.600048    0.000000    -43.133321   -0.000000    -45.073867   -0.000000
  451    0.010817  -25.251543    0.000000    -42.382608   -0.000000    -44.272434   -0.000000
  481    0.020093  -24.602975    0.000000    -41.016636   -0.000000    -42.817990   -0.000000
  511    0.037325  -23.433018    0.000000    -38.669390   -0.000000    -40.329793   -0.000000
  541    0.069333  -21.473928    0.000000    -34.966741   -0.000000    -36.418581   -0.000000
  571    0.128789  -18.516494    0.000000    -29.636118   -0.000000    -30.808754    0.000000
  601    0.239232  -14.464688    0.000000    -22.861862    0.000000    -23.703288    0.000000
  631    0.444386   -9.626705    0.000000    -15.597204    0.000000    -16.047817    0.000000
  661    0.825469   -5.186372   -0.000000     -8.590946    0.000000     -8.603302    0.000001
  691    1.533352   -1.816534    0.000000     -2.814207    0.000000     -2.666313    0.000001
  721    2.848281    0.064983   -0.000000     -0.140013    0.000000      0.032535    0.000000
  721    2.848281    0.064983   -0.000000     -0.140013    0.000000      0.032535    0.000000

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

    1    0.000001  -47.999837    0.000000    -25.999933    0.000000    -43.999856   -0.000000
   31    0.000002  -47.999696    0.000000    -25.999875   -0.000000    -43.999733   -0.000000
   61    0.000003  -47.999435   -0.000000    -25.999768   -0.000000    -43.999503   -0.000000
   91    0.000006  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074   -0.000000
  121    0.000012  -47.998044   -0.000000    -25.999197   -0.000000    -43.998277   -0.000000
  151    0.000022  -47.996360   -0.000000    -25.998507   -0.000000    -43.996793   -0.000000
  181    0.000041  -47.993227   -0.000000    -25.997223   -0.000000    -43.994032   -0.000000
  211    0.000076  -47.987394   -0.000000    -25.994837   -0.000000    -43.988892   -0.000000
  241    0.000142  -47.976538   -0.000000    -25.990397   -0.000000    -43.979323   -0.000000
  271    0.000263  -47.956323   -0.000000    -25.982139   -0.000000    -43.961502   -0.000000
  301    0.000489  -47.918660   -0.000000    -25.966768   -0.000000    -43.928296   -0.000000
  331    0.000909  -47.848419   -0.000000    -25.938139   -0.000000    -43.866364   -0.000000
  361    0.001688  -47.717231   -0.000000    -25.884743   -0.000000    -43.750684   -0.000000
  391    0.003135  -47.471794   -0.000000    -25.784957   -0.000000    -43.534212   -0.000000
  421    0.005823  -47.012493   -0.000000    -25.598014   -0.000000    -43.128820   -0.000000
  451    0.010817  -46.158821   -0.000000    -25.247448   -0.000000    -42.373671   -0.000000
  481    0.020093  -44.613597   -0.000000    -24.594897   -0.000000    -40.999615   -0.000000
  511    0.037325  -41.981098   -0.000000    -23.417923   -0.000000    -38.639479   -0.000000
  541    0.069333  -37.855458   -0.000000    -21.448480   -0.000000    -34.918864    0.000000
  571    0.128789  -31.956646    0.000000    -18.477930    0.000000    -29.567776    0.000000
  601    0.239232  -24.501837    0.000000    -14.413203    0.000000    -22.778493    0.000000
  631    0.444386  -16.422683    0.000001     -9.569011   -0.000000    -15.511550    0.000000
  661    0.825469   -8.530897    0.000002     -5.142929   -0.000000     -8.512789    0.000000
  691    1.533352   -2.497575    0.000003     -1.779359    0.000000     -2.760336    0.000000
  721    2.848281    0.198663    0.000001      0.102511    0.000000     -0.103591    0.000000
  721    2.848281    0.198663    0.000001      0.102511    0.000000     -0.103591    0.000000

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

    1    0.000001  -45.999847   -0.000000    -47.999837   -0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998161    0.000000    -47.998041    0.000000
  151    0.000022  -45.996577    0.000000    -47.996354    0.000000
  181    0.000041  -45.993628    0.000000    -47.993212    0.000000
  211    0.000076  -45.988139    0.000000    -47.987362    0.000000
  241    0.000142  -45.977918    0.000000    -47.976469    0.000000
  271    0.000263  -45.958882    0.000000    -47.956178    0.000000
  301    0.000489  -45.923407    0.000000    -47.918359    0.000000
  331    0.000909  -45.857232    0.000000    -47.847801    0.000000
  361    0.001688  -45.733607    0.000000    -47.715969    0.000000
  391    0.003135  -45.502248    0.000000    -47.469231    0.000000
  421    0.005823  -45.069051    0.000000    -47.007330    0.000000
  451    0.010817  -44.262887    0.000000    -46.148606    0.000000
  481    0.020093  -42.799877    0.000000    -44.594285    0.000000
  511    0.037325  -40.298110    0.000000    -41.947452    0.000000
  541    0.069333  -36.367983    0.000000    -37.801788    0.000000
  571    0.128789  -30.736740   -0.000000    -31.880260   -0.000000
  601    0.239232  -23.615643   -0.000000    -24.408578   -0.000000
  631    0.444386  -15.956225   -0.000000    -16.323278   -0.000002
  661    0.825469   -8.519358   -0.000001     -8.439086   -0.000004
  691    1.533352   -2.612639   -0.000001     -2.440639   -0.000005
  721    2.848281    0.068365   -0.000000      0.236954   -0.000001
  721    2.848281    0.068365   -0.000000      0.236954   -0.000001
  

                   spin-polarized calculation

                   SELFENERGY applied:NONE      


   number of lattice sites (NQ):   2

   site NL mesh MGAM MTET MPHI   RWS  CPA NOQ IT ELMT VAL CONC QREP SYMG eq.sit.
     1   4   1     0    0    0 2.8483  1   4                     1    1   1
                                               1 Al     3 0.35
                                               2 Ti     4 0.16
                                               3 V      5 0.23
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8739  1   4                     2    1   2
                                               5 Al     3 0.15
                                               6 Ti     4 0.34
                                               7 V      5 0.27
                                               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   2.5049  2.8483   1  0.350   1
     2  Ti_1    4   4  18   1   2.5049  2.8483   1  0.161   1
     3  V_1     4   5  18   1   2.5049  2.8483   1  0.229   1
     4  Cr_1    4   6  18   1   2.5049  2.8483   1  0.261   1
     5  Al_2    4   3  10   2   2.5274  2.8739   1  0.150   2
     6  Ti_2    4   4  18   2   2.5274  2.8739   1  0.339   2
     7  V_2     4   5  18   2   2.5274  2.8739   1  0.271   2
     8  Cr_2    4   6  18   2   2.5274  2.8739   1  0.239   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     :   -0.036814
          E_max     :    1.065666
          Im(E)     :    0.010000
          E_Fermi   :    0.698173
  

 *******************************************************************************
                                   <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_eta0.4.pot_new
          DOS       :  (10) AlTiVCr_eta0.4_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    -109.39169340    -0.99720450    -0.00000001
                -0.00000001  -109.39169340
   1   1s1/2  1/2  -1   1    -109.39169340     0.99720450     0.00000001
                 0.00000001  -109.39169339     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75390495    -0.99962121    -0.00000001
                -0.00000001    -6.75390496
   1   2s1/2  1/2  -1   1      -6.75390495     0.99962121     0.00000001
                 0.00000001    -6.75390494     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96470004    -0.99958038    -0.00000001
                -0.00000001    -3.96470005
   1   2p3/2 -1/2  -2   1      -3.96470004    -0.33319346    -0.00000000    -0.00000001
                -0.00000000    -3.96470004
                 0.00000000    -3.96470004
            ******************************
   1   2p1/2 -1/2   1   1      -3.99702963     0.33298185     0.00000000    -0.00000001
                 0.00000000    -3.99702962
                -0.00000000    -3.99702962
                -0.00000000    -3.99702962
   1   2p3/2  1/2  -2   1      -3.96470004     0.33319346     0.00000000    -0.00000001
                 0.00000000    -3.96470003
                 0.00000000    -3.96470003
                -0.00000000    -3.96470003
   1   2p1/2  1/2   1   1      -3.99702963    -0.33298185    -0.00000000    -0.00000001
                -0.00000000    -3.99702963
                -0.00000000    -3.99702963
                 0.00000000    -3.99702963
   1   2p3/2  3/2  -2   1      -3.96470004     0.99958038     0.00000001
                 0.00000001    -3.96470003     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    -109.39169340      -345272.340    -0.997
   1   1s1/2  1/2  -1   1    -109.39169339       345272.340     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75390496       -23340.199    -1.000
   1   2s1/2  1/2  -1   1      -6.75390494        23340.199     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96470005        -3544.619    -1.000
   1   2p3/2 -1/2  -2   3      -3.96470004        -1181.540    -0.333
   1   2p1/2 -1/2   1   6      -3.99702962        -6006.432     0.333
   1   2p3/2  1/2  -2   2      -3.96470003         1181.539     0.333
   1   2p1/2  1/2   1   2      -3.99702963         6006.433    -0.333
   1   2p3/2  3/2  -2   1      -3.96470003         3544.619     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    -355.62937453    -0.99175392     0.00000000
                 0.00000000  -355.62937452
   2   1s1/2  1/2  -1   1    -355.62937453     0.99175392    -0.00000000
                -0.00000000  -355.62937453     0.00000000
   2   2s1/2 -1/2  -1   1     -38.14040108    -0.99856830    -0.00000009
                -0.00000009   -38.14040118
   2   2s1/2  1/2  -1   1     -38.14040108     0.99856830     0.00000009
                 0.00000009   -38.14040099     0.00000000
   2   2p3/2 -3/2  -2   1     -31.27320607    -0.99832685    -0.00000007
                -0.00000007   -31.27320614
   2   2p3/2 -1/2  -2   1     -31.27320607    -0.33277562    -0.00000002    -0.00000007
                -0.00000002   -31.27320609
                 0.00000000   -31.27320609
            ******************************
   2   2p1/2 -1/2   1   1     -31.69620417     0.33192415     0.00000002    -0.00000007
                 0.00000002   -31.69620415
                -0.00000000   -31.69620415
                -0.00000000   -31.69620415
   2   2p3/2  1/2  -2   1     -31.27320607     0.33277562     0.00000002    -0.00000007
                 0.00000002   -31.27320605
                 0.00000000   -31.27320605
                -0.00000000   -31.27320605
   2   2p1/2  1/2   1   1     -31.69620417    -0.33192415    -0.00000002    -0.00000007
                -0.00000002   -31.69620420
                -0.00000000   -31.69620420
                 0.00000000   -31.69620420
   2   2p3/2  3/2  -2   1     -31.27320607     0.99832685     0.00000007
                 0.00000007   -31.27320600    -0.00000000
   2   3s1/2 -1/2  -1   1      -3.37650189    -0.99970423    -0.00000028
                -0.00000028    -3.37650217
   2   3s1/2  1/2  -1   1      -3.37650189     0.99970423     0.00000028
                 0.00000028    -3.37650162     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64410866    -0.99970098    -0.00000027
                -0.00000027    -1.64410893
   2   3p3/2 -1/2  -2   1      -1.64410866    -0.33323366    -0.00000009    -0.00000026
                -0.00000009    -1.64410875
                 0.00000000    -1.64410875
            ******************************
   2   3p1/2 -1/2   1   1      -1.69224478     0.33308065     0.00000009    -0.00000026
                 0.00000009    -1.69224469
                -0.00000000    -1.69224469
                -0.00000000    -1.69224469
   2   3p3/2  1/2  -2   1      -1.64410866     0.33323366     0.00000009    -0.00000026
                 0.00000009    -1.64410857
                 0.00000000    -1.64410857
                -0.00000000    -1.64410857
   2   3p1/2  1/2   1   1      -1.69224478    -0.33308065    -0.00000009    -0.00000026
                -0.00000009    -1.69224487
                -0.00000000    -1.69224487
                 0.00000000    -1.69224487
   2   3p3/2  3/2  -2   1      -1.64410866     0.99970098     0.00000027
                 0.00000027    -1.64410839     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    -355.62937452     -1761355.115    -0.992
   2   1s1/2  1/2  -1   1    -355.62937453      1761355.115     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14040118      -154129.583    -0.999
   2   2s1/2  1/2  -1   1     -38.14040099       154129.584     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27320614       -25846.331    -0.998
   2   2p3/2 -1/2  -2   3     -31.27320610        -8615.446    -0.333
   2   2p1/2 -1/2   1   6     -31.69620415       -45067.857     0.332
   2   2p3/2  1/2  -2   2     -31.27320605         8615.441     0.333
   2   2p1/2  1/2   1   2     -31.69620420        45067.862    -0.332
   2   2p3/2  3/2  -2   1     -31.27320600        25846.331     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37650217       -21229.492    -1.000
   2   3s1/2  1/2  -1   2      -3.37650162        21229.492     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64410893        -2968.291    -1.000
   2   3p3/2 -1/2  -2   3      -1.64410875         -989.440    -0.333
   2   3p1/2 -1/2   1   5      -1.69224469        -5190.387     0.333
   2   3p3/2  1/2  -2   2      -1.64410857          989.421     0.333
   2   3p1/2  1/2   1   2      -1.69224487         5190.406    -0.333
   2   3p3/2  3/2  -2   2      -1.64410839         2968.291     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    -392.03722124    -0.99096564    -0.00000000
                -0.00000000  -392.03722124
   3   1s1/2  1/2  -1   1    -392.03722124     0.99096564     0.00000000
                 0.00000000  -392.03722123     0.00000000
   3   2s1/2 -1/2  -1   1     -42.99268176    -0.99840671    -0.00000034
                -0.00000034   -42.99268210
   3   2s1/2  1/2  -1   1     -42.99268176     0.99840671     0.00000034
                 0.00000034   -42.99268142     0.00000000
   3   2p3/2 -3/2  -2   1     -35.59673178    -0.99813538    -0.00000026
                -0.00000026   -35.59673205
   3   2p3/2 -1/2  -2   1     -35.59673178    -0.33271179    -0.00000009    -0.00000025
                -0.00000009   -35.59673187
                 0.00000000   -35.59673187
            ******************************
   3   2p1/2 -1/2   1   1     -36.11702354     0.33176164     0.00000009    -0.00000025
                 0.00000009   -36.11702345
                -0.00000000   -36.11702345
                -0.00000000   -36.11702345
   3   2p3/2  1/2  -2   1     -35.59673178     0.33271179     0.00000009    -0.00000025
                 0.00000009   -35.59673170
                 0.00000000   -35.59673170
                -0.00000000   -35.59673170
   3   2p1/2  1/2   1   1     -36.11702354    -0.33176164    -0.00000009    -0.00000025
                -0.00000009   -36.11702362
                -0.00000000   -36.11702362
                 0.00000000   -36.11702362
   3   2p3/2  3/2  -2   1     -35.59673178     0.99813538     0.00000026
                 0.00000026   -35.59673152     0.00000000
   3   3s1/2 -1/2  -1   1      -3.93871256    -0.99966318    -0.00000087
                -0.00000087    -3.93871343
   3   3s1/2  1/2  -1   1      -3.93871256     0.99966318     0.00000087
                 0.00000087    -3.93871168     0.00000000
   3   3p3/2 -3/2  -2   1      -2.02084763    -0.99965521    -0.00000085
                -0.00000085    -2.02084849
   3   3p3/2 -1/2  -2   1      -2.02084763    -0.33321840    -0.00000028    -0.00000081
                -0.00000028    -2.02084792
                 0.00000000    -2.02084792
            ******************************
   3   3p1/2 -1/2   1   1      -2.08230589     0.33304181     0.00000029    -0.00000081
                 0.00000029    -2.08230561
                -0.00000000    -2.08230561
                -0.00000000    -2.08230561
   3   3p3/2  1/2  -2   1      -2.02084763     0.33321840     0.00000028    -0.00000081
                 0.00000028    -2.02084735
                 0.00000000    -2.02084735
                -0.00000000    -2.02084735
   3   3p1/2  1/2   1   1      -2.08230589    -0.33304181    -0.00000029    -0.00000081
                -0.00000029    -2.08230618
                -0.00000000    -2.08230618
                 0.00000000    -2.08230618
   3   3p3/2  3/2  -2   1      -2.02084763     0.99965521     0.00000085
                 0.00000085    -2.02084678     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    -392.03722124     -2023733.385    -0.991
   3   1s1/2  1/2  -1   1    -392.03722123      2023733.385     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99268210      -180157.956    -0.998
   3   2s1/2  1/2  -1   2     -42.99268142       180157.960     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59673205       -30276.076    -0.998
   3   2p3/2 -1/2  -2   3     -35.59673187       -10092.034    -0.333
   3   2p1/2 -1/2   1   5     -36.11702345       -53013.431     0.332
   3   2p3/2  1/2  -2   2     -35.59673170        10092.017     0.333
   3   2p1/2  1/2   1   2     -36.11702362        53013.447    -0.332
   3   2p3/2  3/2  -2   1     -35.59673152        30276.077     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.93871343       -25393.661    -1.000
   3   3s1/2  1/2  -1   2      -3.93871168        25393.660     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02084849        -3600.609    -1.000
   3   3p3/2 -1/2  -2   3      -2.02084792        -1200.231    -0.333
   3   3p1/2 -1/2   1   5      -2.08230561        -6324.437     0.333
   3   3p3/2  1/2  -2   2      -2.02084735         1200.175     0.333
   3   3p1/2  1/2   1   2      -2.08230618         6324.493    -0.333
   3   3p3/2  3/2  -2   2      -2.02084678         3600.609     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000000

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.20785642    -0.99014032    -0.00000000
                -0.00000000  -430.20785642
   4   1s1/2  1/2  -1   1    -430.20785642     0.99014032     0.00000000
                 0.00000000  -430.20785641     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05296748    -0.99823631    -0.00000100
                -0.00000100   -48.05296847
   4   2s1/2  1/2  -1   1     -48.05296748     0.99823631     0.00000100
                 0.00000100   -48.05296648     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10761414    -0.99793365    -0.00000078
                -0.00000078   -40.10761492
   4   2p3/2 -1/2  -2   1     -40.10761414    -0.33264455    -0.00000026    -0.00000073
                -0.00000026   -40.10761440
                 0.00000000   -40.10761440
            ******************************
   4   2p1/2 -1/2   1   1     -40.74120833     0.33159014     0.00000025    -0.00000073
                 0.00000025   -40.74120808
                -0.00000000   -40.74120808
                -0.00000000   -40.74120808
   4   2p3/2  1/2  -2   1     -40.10761414     0.33264455     0.00000026    -0.00000073
                 0.00000026   -40.10761388
                 0.00000000   -40.10761388
                -0.00000000   -40.10761388
   4   2p1/2  1/2   1   1     -40.74120833    -0.33159014    -0.00000025    -0.00000073
                -0.00000025   -40.74120859
                -0.00000000   -40.74120859
                 0.00000000   -40.74120859
   4   2p3/2  3/2  -2   1     -40.10761414     0.99793365     0.00000078
                 0.00000078   -40.10761336    -0.00000000
   4   3s1/2 -1/2  -1   1      -4.49223028    -0.99962129    -0.00000236
                -0.00000236    -4.49223264
   4   3s1/2  1/2  -1   1      -4.49223028     0.99962129     0.00000236
                 0.00000236    -4.49222792     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38508790    -0.99960896    -0.00000230
                -0.00000230    -2.38509021
   4   3p3/2 -1/2  -2   1      -2.38508790    -0.33320299    -0.00000077    -0.00000218
                -0.00000077    -2.38508867
                 0.00000000    -2.38508867
            ******************************
   4   3p1/2 -1/2   1   1      -2.46181180     0.33300238     0.00000077    -0.00000218
                 0.00000077    -2.46181103
                -0.00000000    -2.46181103
                -0.00000000    -2.46181103
   4   3p3/2  1/2  -2   1      -2.38508790     0.33320299     0.00000077    -0.00000218
                 0.00000077    -2.38508714
                 0.00000000    -2.38508714
                -0.00000000    -2.38508714
   4   3p1/2  1/2   1   1      -2.46181180    -0.33300238    -0.00000077    -0.00000218
                -0.00000077    -2.46181257
                -0.00000000    -2.46181257
                 0.00000000    -2.46181257
   4   3p3/2  3/2  -2   1      -2.38508790     0.99960896     0.00000230
                 0.00000230    -2.38508560     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    -430.20785642     -2312160.134    -0.990
   4   1s1/2  1/2  -1   1    -430.20785641      2312160.134     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05296847      -209109.394    -0.998
   4   2s1/2  1/2  -1   2     -48.05296648       209109.406     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10761492       -35186.601    -0.998
   4   2p3/2 -1/2  -2   3     -40.10761440       -11728.892    -0.333
   4   2p1/2 -1/2   1   5     -40.74120808       -61883.197     0.332
   4   2p3/2  1/2  -2   2     -40.10761388        11728.843     0.333
   4   2p1/2  1/2   1   2     -40.74120859        61883.243    -0.332
   4   2p3/2  3/2  -2   2     -40.10761336        35186.603     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49223264       -29942.490    -1.000
   4   3s1/2  1/2  -1   2      -4.49222792        29942.486     1.000
                                                     -0.004     0.000

   4   3p3/2 -3/2  -2  14      -2.38509020        -4285.118    -1.000
   4   3p3/2 -1/2  -2   3      -2.38508867        -1428.445    -0.333
   4   3p1/2 -1/2   1   5      -2.46181103        -7563.444     0.333
   4   3p3/2  1/2  -2   2      -2.38508714         1428.300     0.333
   4   3p1/2  1/2   1   2      -2.46181257         7563.590    -0.333
   4   3p3/2  3/2  -2   2      -2.38508560         4285.117     1.000
                                                     -0.000     0.000

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


          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    -109.40468990    -0.99720448     0.00000000
                 0.00000000  -109.40468989
   5   1s1/2  1/2  -1   1    -109.40468990     0.99720448    -0.00000000
                -0.00000000  -109.40468990     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76353106    -0.99962109     0.00000000
                 0.00000000    -6.76353105
   5   2s1/2  1/2  -1   1      -6.76353106     0.99962109    -0.00000000
                -0.00000000    -6.76353106     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97442207    -0.99958020     0.00000000
                 0.00000000    -3.97442207
   5   2p3/2 -1/2  -2   1      -3.97442207    -0.33319340     0.00000000     0.00000000
                 0.00000000    -3.97442207
                 0.00000000    -3.97442207
            ******************************
   5   2p1/2 -1/2   1   1      -4.00676836     0.33298170    -0.00000000     0.00000000
                -0.00000000    -4.00676836
                -0.00000000    -4.00676836
                 0.00000000    -4.00676836
   5   2p3/2  1/2  -2   1      -3.97442207     0.33319340    -0.00000000     0.00000000
                -0.00000000    -3.97442207
                 0.00000000    -3.97442207
                 0.00000000    -3.97442207
   5   2p1/2  1/2   1   1      -4.00676836    -0.33298170     0.00000000     0.00000000
                 0.00000000    -4.00676836
                -0.00000000    -4.00676836
                -0.00000000    -4.00676836
   5   2p3/2  3/2  -2   1      -3.97442207     0.99958020    -0.00000000
                -0.00000000    -3.97442208    -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    -109.40468989      -345274.323    -0.997
   5   1s1/2  1/2  -1   1    -109.40468990       345274.323     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76353105       -23347.313    -1.000
   5   2s1/2  1/2  -1   1      -6.76353106        23347.313     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97442207        -3546.322    -1.000
   5   2p3/2 -1/2  -2   1      -3.97442207        -1182.107    -0.333
   5   2p1/2 -1/2   1   4      -4.00676836        -6009.288     0.333
   5   2p3/2  1/2  -2   1      -3.97442207         1182.107     0.333
   5   2p1/2  1/2   1   1      -4.00676836         6009.288    -0.333
   5   2p3/2  3/2  -2   1      -3.97442208         3546.322     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:  0.00000014

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.64270482    -0.99175392    -0.00000000
                -0.00000000  -355.64270482
   6   1s1/2  1/2  -1   1    -355.64270482     0.99175392     0.00000000
                 0.00000000  -355.64270482     0.00000000
   6   2s1/2 -1/2  -1   1     -38.15489537    -0.99856831    -0.00000003
                -0.00000003   -38.15489540
   6   2s1/2  1/2  -1   1     -38.15489537     0.99856831     0.00000003
                 0.00000003   -38.15489534     0.00000000
   6   2p3/2 -3/2  -2   1     -31.28757873    -0.99832687    -0.00000003
                -0.00000003   -31.28757875
   6   2p3/2 -1/2  -2   1     -31.28757873    -0.33277562    -0.00000001    -0.00000002
                -0.00000001   -31.28757873
                 0.00000000   -31.28757873
            ******************************
   6   2p1/2 -1/2   1   1     -31.71057072     0.33192417     0.00000001    -0.00000002
                 0.00000001   -31.71057071
                -0.00000000   -31.71057071
                -0.00000000   -31.71057071
   6   2p3/2  1/2  -2   1     -31.28757873     0.33277562     0.00000001    -0.00000002
                 0.00000001   -31.28757872
                 0.00000000   -31.28757872
                -0.00000000   -31.28757872
   6   2p1/2  1/2   1   1     -31.71057072    -0.33192417    -0.00000001    -0.00000002
                -0.00000001   -31.71057072
                -0.00000000   -31.71057072
                 0.00000000   -31.71057072
   6   2p3/2  3/2  -2   1     -31.28757873     0.99832687     0.00000003
                 0.00000003   -31.28757870    -0.00000000
   6   3s1/2 -1/2  -1   1      -3.38749160    -0.99970394    -0.00000010
                -0.00000010    -3.38749170
   6   3s1/2  1/2  -1   1      -3.38749160     0.99970394     0.00000010
                 0.00000010    -3.38749151     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65409885    -0.99970052    -0.00000010
                -0.00000010    -1.65409895
   6   3p3/2 -1/2  -2   1      -1.65409885    -0.33323351    -0.00000003    -0.00000009
                -0.00000003    -1.65409889
                 0.00000000    -1.65409889
            ******************************
   6   3p1/2 -1/2   1   1      -1.70232553     0.33308028     0.00000003    -0.00000009
                 0.00000003    -1.70232550
                -0.00000000    -1.70232550
                -0.00000000    -1.70232550
   6   3p3/2  1/2  -2   1      -1.65409885     0.33323351     0.00000003    -0.00000009
                 0.00000003    -1.65409882
                 0.00000000    -1.65409882
                -0.00000000    -1.65409882
   6   3p1/2  1/2   1   1      -1.70232553    -0.33308028    -0.00000003    -0.00000009
                -0.00000003    -1.70232556
                -0.00000000    -1.70232556
                 0.00000000    -1.70232556
   6   3p3/2  3/2  -2   1      -1.65409885     0.99970052     0.00000010
                 0.00000010    -1.65409876    -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    -355.64270482     -1761354.171    -0.992
   6   1s1/2  1/2  -1   1    -355.64270482      1761354.171     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15489540      -154128.999    -0.999
   6   2s1/2  1/2  -1   1     -38.15489534       154128.999     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28757875       -25846.026    -0.998
   6   2p3/2 -1/2  -2   3     -31.28757873        -8615.343    -0.333
   6   2p1/2 -1/2   1   6     -31.71057071       -45067.313     0.332
   6   2p3/2  1/2  -2   2     -31.28757872         8615.341     0.333
   6   2p1/2  1/2   1   2     -31.71057072        45067.314    -0.332
   6   2p3/2  3/2  -2   1     -31.28757870        25846.026     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.38749170       -21248.817    -1.000
   6   3s1/2  1/2  -1   2      -3.38749151        21248.817     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65409895        -2972.736    -1.000
   6   3p3/2 -1/2  -2   3      -1.65409889         -990.915    -0.333
   6   3p1/2 -1/2   1   5      -1.70232550        -5197.972     0.333
   6   3p3/2  1/2  -2   6      -1.65409882          990.909     0.333
   6   3p1/2  1/2   1   2      -1.70232556         5197.979    -0.333
   6   3p3/2  3/2  -2   2      -1.65409876         2972.736     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.05008190    -0.99096564    -0.00000000
                -0.00000000  -392.05008190
   7   1s1/2  1/2  -1   1    -392.05008190     0.99096564     0.00000000
                 0.00000000  -392.05008190     0.00000000
   7   2s1/2 -1/2  -1   1     -43.00589200    -0.99840671     0.00000027
                 0.00000027   -43.00589173
   7   2s1/2  1/2  -1   1     -43.00589200     0.99840671    -0.00000027
                -0.00000027   -43.00589228     0.00000000
   7   2p3/2 -3/2  -2   1     -35.60989846    -0.99813538     0.00000021
                 0.00000021   -35.60989824
   7   2p3/2 -1/2  -2   1     -35.60989846    -0.33271179     0.00000007     0.00000020
                 0.00000007   -35.60989839
                 0.00000000   -35.60989839
            ******************************
   7   2p1/2 -1/2   1   1     -36.13018852     0.33176164    -0.00000007     0.00000020
                -0.00000007   -36.13018859
                -0.00000000   -36.13018859
                 0.00000000   -36.13018859
   7   2p3/2  1/2  -2   1     -35.60989846     0.33271179    -0.00000007     0.00000020
                -0.00000007   -35.60989853
                 0.00000000   -35.60989853
                 0.00000000   -35.60989853
   7   2p1/2  1/2   1   1     -36.13018852    -0.33176164     0.00000007     0.00000020
                 0.00000007   -36.13018845
                -0.00000000   -36.13018845
                -0.00000000   -36.13018845
   7   2p3/2  3/2  -2   1     -35.60989846     0.99813538    -0.00000021
                -0.00000021   -35.60989867     0.00000000
   7   3s1/2 -1/2  -1   1      -3.94959170    -0.99966298     0.00000071
                 0.00000071    -3.94959099
   7   3s1/2  1/2  -1   1      -3.94959170     0.99966298    -0.00000071
                -0.00000071    -3.94959241     0.00000000
   7   3p3/2 -3/2  -2   1      -2.03102730    -0.99965486     0.00000069
                 0.00000069    -2.03102661
   7   3p3/2 -1/2  -2   1      -2.03102730    -0.33321829     0.00000023     0.00000065
                 0.00000023    -2.03102707
                 0.00000000    -2.03102707
            ******************************
   7   3p1/2 -1/2   1   1      -2.09255882     0.33304153    -0.00000023     0.00000065
                -0.00000023    -2.09255905
                -0.00000000    -2.09255905
                 0.00000000    -2.09255905
   7   3p3/2  1/2  -2   1      -2.03102730     0.33321829    -0.00000023     0.00000065
                -0.00000023    -2.03102753
                 0.00000000    -2.03102753
                 0.00000000    -2.03102753
   7   3p1/2  1/2   1   1      -2.09255882    -0.33304153     0.00000023     0.00000065
                 0.00000023    -2.09255859
                -0.00000000    -2.09255859
                -0.00000000    -2.09255859
   7   3p3/2  3/2  -2   1      -2.03102730     0.99965486    -0.00000069
                -0.00000069    -2.03102800    -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    -392.05008190     -2023733.522    -0.991
   7   1s1/2  1/2  -1   1    -392.05008190      2023733.522     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00589173      -180158.028    -0.998
   7   2s1/2  1/2  -1   2     -43.00589228       180158.025     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60989824       -30276.002    -0.998
   7   2p3/2 -1/2  -2   3     -35.60989839       -10091.994    -0.333
   7   2p1/2 -1/2   1   5     -36.13018859       -53013.306     0.332
   7   2p3/2  1/2  -2   2     -35.60989853        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.13018845        53013.293    -0.332
   7   2p3/2  3/2  -2   1     -35.60989867        30276.002     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94959099       -25408.377    -1.000
   7   3s1/2  1/2  -1   2      -3.94959241        25408.378     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.03102661        -3604.185    -1.000
   7   3p3/2 -1/2  -2   3      -2.03102707        -1201.372    -0.333
   7   3p1/2 -1/2   1   5      -2.09255905        -6330.570     0.333
   7   3p3/2  1/2  -2   2      -2.03102753         1201.418     0.333
   7   3p1/2  1/2   1   2      -2.09255859         6330.525    -0.333
   7   3p3/2  3/2  -2   2      -2.03102799         3604.185     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    -430.21632597    -0.99014032     0.00000001
                 0.00000001  -430.21632596
   8   1s1/2  1/2  -1   1    -430.21632597     0.99014032    -0.00000001
                -0.00000001  -430.21632598     0.00000000
   8   2s1/2 -1/2  -1   1     -48.06095768    -0.99823630     0.00000188
                 0.00000188   -48.06095580
   8   2s1/2  1/2  -1   1     -48.06095768     0.99823630    -0.00000188
                -0.00000188   -48.06095957     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11563742    -0.99793364     0.00000147
                 0.00000147   -40.11563594
   8   2p3/2 -1/2  -2   1     -40.11563742    -0.33264455     0.00000049     0.00000138
                 0.00000049   -40.11563693
                 0.00000000   -40.11563693
            ******************************
   8   2p1/2 -1/2   1   1     -40.74923513     0.33159013    -0.00000048     0.00000138
                -0.00000048   -40.74923561
                -0.00000000   -40.74923561
                 0.00000000   -40.74923561
   8   2p3/2  1/2  -2   1     -40.11563742     0.33264455    -0.00000049     0.00000138
                -0.00000049   -40.11563791
                 0.00000000   -40.11563791
                 0.00000000   -40.11563791
   8   2p1/2  1/2   1   1     -40.74923513    -0.33159013     0.00000048     0.00000138
                 0.00000048   -40.74923465
                -0.00000000   -40.74923465
                -0.00000000   -40.74923465
   8   2p3/2  3/2  -2   1     -40.11563742     0.99793364    -0.00000147
                -0.00000147   -40.11563889    -0.00000000
   8   3s1/2 -1/2  -1   1      -4.49926746    -0.99962118     0.00000440
                 0.00000440    -4.49926307
   8   3s1/2  1/2  -1   1      -4.49926746     0.99962118    -0.00000440
                -0.00000440    -4.49927186     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39172976    -0.99960876     0.00000427
                 0.00000427    -2.39172549
   8   3p3/2 -1/2  -2   1      -2.39172976    -0.33320292     0.00000142     0.00000403
                 0.00000142    -2.39172834
                 0.00000000    -2.39172834
            ******************************
   8   3p1/2 -1/2   1   1      -2.46849899     0.33300222    -0.00000143     0.00000403
                -0.00000143    -2.46850042
                -0.00000000    -2.46850042
                 0.00000000    -2.46850042
   8   3p3/2  1/2  -2   1      -2.39172976     0.33320292    -0.00000142     0.00000403
                -0.00000142    -2.39173119
                 0.00000000    -2.39173119
                 0.00000000    -2.39173119
   8   3p1/2  1/2   1   1      -2.46849899    -0.33300222     0.00000143     0.00000403
                 0.00000143    -2.46849756
                -0.00000000    -2.46849756
                -0.00000000    -2.46849756
   8   3p3/2  3/2  -2   1      -2.39172976     0.99960876    -0.00000427
                -0.00000427    -2.39173403     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    -430.21632596     -2312161.613    -0.990
   8   1s1/2  1/2  -1   1    -430.21632598      2312161.612     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06095580      -209110.098    -0.998
   8   2s1/2  1/2  -1   2     -48.06095957       209110.077     0.998
                                                     -0.021     0.000

   8   2p3/2 -3/2  -2   9     -40.11563594       -35186.772    -0.998
   8   2p3/2 -1/2  -2   3     -40.11563692       -11728.878    -0.333
   8   2p1/2 -1/2   1   5     -40.74923561       -61883.560     0.332
   8   2p3/2  1/2  -2   7     -40.11563791        11728.969     0.333
   8   2p1/2  1/2   1   2     -40.74923465        61883.472    -0.332
   8   2p3/2  3/2  -2   2     -40.11563889        35186.769     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49926307       -29950.346    -1.000
   8   3s1/2  1/2  -1   3      -4.49927186        29950.355     1.000
                                                      0.009    -0.000

   8   3p3/2 -3/2  -2  14      -2.39172550        -4287.202    -1.000
   8   3p3/2 -1/2  -2   3      -2.39172834        -1428.934    -0.333
   8   3p1/2 -1/2   1   5      -2.46850042        -7567.177     0.333
   8   3p3/2  1/2  -2   3      -2.39173118         1429.202     0.333
   8   3p1/2  1/2   1   3      -2.46849757         7566.906    -0.333
   8   3p3/2  3/2  -2   3      -2.39173403         4287.204     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.012
                                      (S)            -0.012
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00000001


 *******************************************************************************
                                 <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= 1.0590 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01108           0.00000          -0.00000           0.00001
 TOT  GF           5.01574           0.00001          -0.00000           0.00475
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01661           0.00000           0.00000           0.00001
 TOT  GF           7.51901           0.00001           0.00000           0.00344
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01099           0.00000           0.00000           0.00001
 TOT  GF           4.97227           0.00002           0.00000           0.00309
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00883           0.00000           0.00000           0.00000
 TOT  GF           3.99474           0.00002           0.00000           0.00079
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01243          -0.00000           0.00000          -0.00000
 TOT  GF           5.62427          -0.00000           0.00000          -0.00145
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01686           0.00000           0.00000          -0.00000
 TOT  GF           7.63143           0.00001           0.00000          -0.00201
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01174          -0.00000          -0.00000          -0.00000
 TOT  GF           5.31429          -0.00001          -0.00000          -0.00073
 -------------------------------------------------------------------------------

 497 E= 1.0590 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00979          -0.00000          -0.00000           0.00001
 TOT  GF           4.43119          -0.00004          -0.00000           0.00654
 ===============================================================================

 498 E= 1.0612 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02225           0.00000          -0.00000           0.00002
 TOT  GF           5.05696           0.00001          -0.00000           0.00444
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03297           0.00000           0.00000           0.00002
 TOT  GF           7.40460           0.00001           0.00000           0.00342
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02188           0.00000           0.00000           0.00001
 TOT  GF           4.92952           0.00002           0.00000           0.00305
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01761           0.00000           0.00000           0.00000
 TOT  GF           3.97636           0.00002           0.00000           0.00069
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02495          -0.00000           0.00000          -0.00001
 TOT  GF           5.66724          -0.00000           0.00000          -0.00146
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03351           0.00000           0.00000          -0.00001
 TOT  GF           7.53733           0.00001           0.00000          -0.00195
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02341          -0.00000          -0.00000          -0.00000
 TOT  GF           5.28195          -0.00001          -0.00000          -0.00064
 -------------------------------------------------------------------------------

 498 E= 1.0612 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01955          -0.00000          -0.00000           0.00003
 TOT  GF           4.41883          -0.00004          -0.00000           0.00678
 ===============================================================================

 499 E= 1.0635 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03352           0.00000          -0.00000           0.00003
 TOT  GF           5.09837           0.00001          -0.00000           0.00413
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04909           0.00000           0.00000           0.00002
 TOT  GF           7.29485           0.00001           0.00000           0.00341
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03268           0.00000           0.00000           0.00002
 TOT  GF           4.88878           0.00002           0.00000           0.00302
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02636           0.00000           0.00000           0.00000
 TOT  GF           3.95917           0.00002           0.00000           0.00059
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03756          -0.00000           0.00000          -0.00001
 TOT  GF           5.71046          -0.00000           0.00000          -0.00147
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04997           0.00000           0.00000          -0.00001
 TOT  GF           7.44756           0.00001           0.00000          -0.00190
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03501          -0.00000          -0.00000          -0.00000
 TOT  GF           5.25153          -0.00001          -0.00000          -0.00055
 -------------------------------------------------------------------------------

 499 E= 1.0635 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02929          -0.00000          -0.00000           0.00004
 TOT  GF           4.40771          -0.00004          -0.00000           0.00701
 ===============================================================================

 500 E= 1.0657 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               0.01045           0.00000          -0.00000           0.00003
 SUM               1.38693           0.00000          -0.00000           0.00000
 MJ= -1/2          0.69346          -0.69343           0.00003          -2.58306
 MJ=  1/2          0.69347           0.69343          -0.00003           2.58307

 500 E= 1.0657 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               0.01744           0.00000          -0.00000          -0.00000
 SUM               2.26692           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.37640          -0.37639          -0.37635          -0.14820
 MJ= -1/2          0.75706           0.00144          -0.37922          -0.30542
 MJ=  1/2          0.75706          -0.00144           0.37922           0.30542
 MJ=  3/2          0.37640           0.37639           0.37635           0.14820

 500 E= 1.0657 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               0.01016           0.00000          -0.00000          -0.00000
 SUM               1.33603           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.12547          -0.12547          -0.25093          -0.00263
 MJ= -3/2          0.29294          -0.04388          -0.41746          -0.00847
 MJ= -1/2          0.24960           0.08563          -0.16761          -0.00351
 MJ=  1/2          0.24960          -0.08563           0.16761           0.00351
 MJ=  3/2          0.29294           0.04388           0.41746           0.00847
 MJ=  5/2          0.12547           0.12547           0.25093           0.00263

 500 E= 1.0657 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               0.00115           0.00000           0.00000          -0.00000
 SUM               0.15000           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01097          -0.01097          -0.03292           0.00022
 MJ= -5/2          0.02156           0.00020          -0.05400          -0.00005
 MJ= -3/2          0.01961           0.00179          -0.03030          -0.00003
 MJ= -1/2          0.02286          -0.00509          -0.00889           0.00004
 MJ=  1/2          0.02286           0.00509           0.00889          -0.00004
 MJ=  3/2          0.01961          -0.00179           0.03030           0.00003
 MJ=  5/2          0.02156          -0.00020           0.05400           0.00005
 MJ=  7/2          0.01097           0.01097           0.03292          -0.00022

 500 E= 1.0657 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03920           0.00000          -0.00000           0.00003
 TOT  GF           5.13988           0.00001          -0.00000           0.00380
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.00216           0.00000          -0.00000           0.00003
 SUM               0.28382           0.00000          -0.00000           0.00000
 MJ= -1/2          0.14191          -0.14190           0.00001          -0.76858
 MJ=  1/2          0.14191           0.14191          -0.00001           0.76858

 500 E= 1.0657 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               0.00786           0.00000          -0.00000          -0.00000
 SUM               1.01658           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.16883          -0.16883          -0.16880          -0.16879
 MJ= -1/2          0.33946           0.00061          -0.17001          -0.34954
 MJ=  1/2          0.33946          -0.00061           0.17001           0.34954
 MJ=  3/2          0.16883           0.16883           0.16880           0.16879

 500 E= 1.0657 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               0.04568           0.00000           0.00000           0.00000
 SUM               5.71468           0.00001           0.00000           0.00000
 MJ= -5/2          0.55990          -0.55988          -1.11943          -0.32179
 MJ= -3/2          1.19277          -0.10025          -1.73855          -0.67152
 MJ= -1/2          1.10467           0.18254          -0.64346          -0.23069
 MJ=  1/2          1.10467          -0.18254           0.64346           0.23069
 MJ=  3/2          1.19277           0.10025           1.73855           0.67152
 MJ=  5/2          0.55990           0.55988           1.11943           0.32179

 500 E= 1.0657 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               0.00134           0.00000           0.00000          -0.00000
 SUM               0.17453           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01294          -0.01294          -0.03883           0.00016
 MJ= -5/2          0.02486           0.00087          -0.06258          -0.00023
 MJ= -3/2          0.02240           0.00163          -0.03442          -0.00011
 MJ= -1/2          0.02706          -0.00635          -0.01035           0.00002
 MJ=  1/2          0.02706           0.00636           0.01035          -0.00002
 MJ=  3/2          0.02240          -0.00163           0.03442           0.00011
 MJ=  5/2          0.02486          -0.00087           0.06258           0.00023
 MJ=  7/2          0.01294           0.01294           0.03883          -0.00016

 500 E= 1.0657 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05703           0.00000           0.00000           0.00003
 TOT  GF           7.18961           0.00001           0.00000           0.00339
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.00247           0.00000          -0.00000           0.00002
 SUM               0.32480           0.00000          -0.00000           0.00000
 MJ= -1/2          0.16240          -0.16239           0.00001          -0.89492
 MJ=  1/2          0.16240           0.16239          -0.00001           0.89492

 500 E= 1.0657 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               0.00842          -0.00000          -0.00000          -0.00000
 SUM               1.08975           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18082          -0.18081          -0.18079          -0.16746
 MJ= -1/2          0.36406           0.00082          -0.18241          -0.34885
 MJ=  1/2          0.36406          -0.00082           0.18241           0.34885
 MJ=  3/2          0.18082           0.18081           0.18079           0.16746

 500 E= 1.0657 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               0.02589           0.00000           0.00000           0.00000
 SUM               3.27033           0.00001           0.00000           0.00000
 MJ= -5/2          0.31676          -0.31675          -0.63327          -0.24164
 MJ= -3/2          0.69598          -0.08111          -1.00306          -0.51441
 MJ= -1/2          0.62242           0.14770          -0.38496          -0.17845
 MJ=  1/2          0.62242          -0.14769           0.38495           0.17845
 MJ=  3/2          0.69598           0.08112           1.00306           0.51441
 MJ=  5/2          0.31676           0.31675           0.63327           0.24165

 500 E= 1.0657 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               0.00126           0.00000           0.00000          -0.00000
 SUM               0.16511           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01223          -0.01223          -0.03670           0.00017
 MJ= -5/2          0.02353           0.00078          -0.05922          -0.00018
 MJ= -3/2          0.02123           0.00156          -0.03262          -0.00008
 MJ= -1/2          0.02556          -0.00596          -0.00980           0.00003
 MJ=  1/2          0.02556           0.00596           0.00980          -0.00003
 MJ=  3/2          0.02123          -0.00156           0.03262           0.00008
 MJ=  5/2          0.02353          -0.00078           0.05922           0.00018
 MJ=  7/2          0.01223           0.01223           0.03670          -0.00017

 500 E= 1.0657 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03804           0.00000           0.00000           0.00002
 TOT  GF           4.84998           0.00002           0.00000           0.00298
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.00278           0.00000          -0.00000           0.00000
 SUM               0.36665           0.00000          -0.00000           0.00000
 MJ= -1/2          0.18333          -0.18332           0.00001          -1.03783
 MJ=  1/2          0.18333           0.18332          -0.00001           1.03783

 500 E= 1.0657 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               0.00888          -0.00000          -0.00000          -0.00000
 SUM               1.15013          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.19069          -0.19068          -0.19066          -0.16684
 MJ= -1/2          0.38438           0.00101          -0.19267          -0.34949
 MJ=  1/2          0.38438          -0.00101           0.19267           0.34949
 MJ=  3/2          0.19069           0.19068           0.19066           0.16684

 500 E= 1.0657 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               0.01786           0.00000           0.00000           0.00000
 SUM               2.26986           0.00002           0.00000           0.00000
 MJ= -5/2          0.21920          -0.21919          -0.43820          -0.20597
 MJ= -3/2          0.48627          -0.06238          -0.69793          -0.44067
 MJ= -1/2          0.42946           0.11255          -0.27093          -0.15334
 MJ=  1/2          0.42946          -0.11254           0.27092           0.15334
 MJ=  3/2          0.48627           0.06239           0.69792           0.44067
 MJ=  5/2          0.21920           0.21919           0.43821           0.20598

 500 E= 1.0657 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               0.00120           0.00000           0.00000          -0.00000
 SUM               0.15649           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01159          -0.01159          -0.03476           0.00019
 MJ= -5/2          0.02231           0.00071          -0.05614          -0.00014
 MJ= -3/2          0.02015           0.00150          -0.03097          -0.00006
 MJ= -1/2          0.02420          -0.00562          -0.00929           0.00003
 MJ=  1/2          0.02420           0.00562           0.00929          -0.00003
 MJ=  3/2          0.02015          -0.00150           0.03097           0.00006
 MJ=  5/2          0.02231          -0.00071           0.05614           0.00014
 MJ=  7/2          0.01159           0.01159           0.03476          -0.00019

 500 E= 1.0657 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03071           0.00000           0.00000           0.00001
 TOT  GF           3.94314           0.00002           0.00000           0.00050
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.01004          -0.00000           0.00000          -0.00001
 SUM               1.32455          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.66227          -0.66224           0.00003          -2.46244
 MJ=  1/2          0.66227           0.66224          -0.00003           2.46244

 500 E= 1.0657 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               0.01878          -0.00000           0.00000           0.00000
 SUM               2.44321          -0.00000           0.00000           0.00000
 MJ= -3/2          0.40577          -0.40576          -0.40572          -0.15753
 MJ= -1/2          0.81584           0.00145          -0.40861          -0.32435
 MJ=  1/2          0.81584          -0.00145           0.40861           0.32435
 MJ=  3/2          0.40577           0.40576           0.40572           0.15753

 500 E= 1.0657 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               0.01344          -0.00000          -0.00000           0.00000
 SUM               1.76889          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.16439          -0.16439          -0.32878          -0.00342
 MJ= -3/2          0.39266          -0.06585          -0.55604          -0.01106
 MJ= -1/2          0.32739           0.12951          -0.22844          -0.00469
 MJ=  1/2          0.32739          -0.12951           0.22844           0.00469
 MJ=  3/2          0.39266           0.06585           0.55604           0.01106
 MJ=  5/2          0.16439           0.16439           0.32878           0.00342

 500 E= 1.0657 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               0.00166           0.00000          -0.00000          -0.00000
 SUM               0.21716           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01475          -0.01475          -0.04426           0.00019
 MJ= -5/2          0.03287          -0.00361          -0.08038          -0.00026
 MJ= -3/2          0.03018           0.00631          -0.04842          -0.00025
 MJ= -1/2          0.03077          -0.00685          -0.01196           0.00003
 MJ=  1/2          0.03077           0.00685           0.01196          -0.00003
 MJ=  3/2          0.03018          -0.00631           0.04842           0.00025
 MJ=  5/2          0.03287           0.00361           0.08038           0.00026
 MJ=  7/2          0.01475           0.01475           0.04426          -0.00019

 500 E= 1.0657 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04392          -0.00000           0.00000          -0.00001
 TOT  GF           5.75380          -0.00000           0.00000          -0.00149
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.00271          -0.00000           0.00000          -0.00002
 SUM               0.35453          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.17727          -0.17726           0.00001          -0.93988
 MJ=  1/2          0.17727           0.17726          -0.00001           0.93988

 500 E= 1.0657 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               0.00838          -0.00000           0.00000           0.00000
 SUM               1.08523          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18003          -0.18003          -0.18000          -0.17385
 MJ= -1/2          0.36258           0.00085          -0.18169          -0.36113
 MJ=  1/2          0.36258          -0.00085           0.18169           0.36113
 MJ=  3/2          0.18003           0.18003           0.18000           0.17385

 500 E= 1.0657 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               0.04511           0.00000          -0.00000          -0.00000
 SUM               5.67277           0.00001          -0.00000          -0.00000
 MJ= -5/2          0.57526          -0.57524          -1.15014          -0.33531
 MJ= -3/2          1.12526          -0.00199          -1.68643          -0.66009
 MJ= -1/2          1.13586          -0.01259          -0.56148          -0.22059
 MJ=  1/2          1.13586           0.01259           0.56148           0.22059
 MJ=  3/2          1.12526           0.00200           1.68643           0.66009
 MJ=  5/2          0.57526           0.57524           1.15014           0.33531

 500 E= 1.0657 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               0.00190           0.00000          -0.00000          -0.00000
 SUM               0.24941           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01707          -0.01707          -0.05120           0.00012
 MJ= -5/2          0.03760          -0.00370          -0.09215          -0.00047
 MJ= -3/2          0.03437           0.00694          -0.05501          -0.00037
 MJ= -1/2          0.03567          -0.00820          -0.01373          -0.00000
 MJ=  1/2          0.03567           0.00820           0.01373           0.00000
 MJ=  3/2          0.03437          -0.00694           0.05501           0.00037
 MJ=  5/2          0.03760           0.00370           0.09215           0.00047
 MJ=  7/2          0.01707           0.01707           0.05120          -0.00012

 500 E= 1.0657 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05810           0.00000           0.00000          -0.00001
 TOT  GF           7.36194           0.00001           0.00000          -0.00185
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.00308          -0.00000           0.00000          -0.00000
 SUM               0.40359          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.20180          -0.20179           0.00001          -1.09242
 MJ=  1/2          0.20180           0.20179          -0.00001           1.09242

 500 E= 1.0657 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               0.00899          -0.00000           0.00000           0.00000
 SUM               1.16553          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19319          -0.19319          -0.19316          -0.17334
 MJ= -1/2          0.38957           0.00107          -0.19530          -0.36212
 MJ=  1/2          0.38957          -0.00107           0.19530           0.36212
 MJ=  3/2          0.19319           0.19319           0.19316           0.17334

 500 E= 1.0657 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               0.02691          -0.00000          -0.00000          -0.00000
 SUM               3.41811          -0.00001          -0.00000          -0.00000
 MJ= -5/2          0.33846          -0.33844          -0.67665          -0.26068
 MJ= -3/2          0.70482          -0.04749          -1.03313          -0.53451
 MJ= -1/2          0.66578           0.08123          -0.37339          -0.18245
 MJ=  1/2          0.66577          -0.08124           0.37339           0.18245
 MJ=  3/2          0.70482           0.04748           1.03313           0.53451
 MJ=  5/2          0.33846           0.33844           0.67664           0.26068

 500 E= 1.0657 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               0.00180           0.00000          -0.00000          -0.00000
 SUM               0.23570           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01614          -0.01614          -0.04843           0.00014
 MJ= -5/2          0.03551          -0.00344          -0.08705          -0.00041
 MJ= -3/2          0.03246           0.00649          -0.05194          -0.00033
 MJ= -1/2          0.03374          -0.00773          -0.01300           0.00000
 MJ=  1/2          0.03374           0.00773           0.01300          -0.00000
 MJ=  3/2          0.03246          -0.00649           0.05194           0.00033
 MJ=  5/2          0.03551           0.00344           0.08705           0.00041
 MJ=  7/2          0.01614           0.01614           0.04843          -0.00014

 500 E= 1.0657 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04078          -0.00000          -0.00000          -0.00000
 TOT  GF           5.22293          -0.00001          -0.00000          -0.00047
 -------------------------------------------------------------------------------

 500 E= 1.0657 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               0.00345           0.00000          -0.00000           0.00006
 SUM               0.45217           0.00000          -0.00000           0.00001
 MJ= -1/2          0.22609          -0.22608           0.00001          -1.25927
 MJ=  1/2          0.22609           0.22608          -0.00001           1.25928

 500 E= 1.0657 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               0.00948           0.00000          -0.00000          -0.00000
 SUM               1.22861           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20350          -0.20350          -0.20347          -0.17284
 MJ= -1/2          0.41080           0.00128          -0.20601          -0.36304
 MJ=  1/2          0.41080          -0.00127           0.20601           0.36304
 MJ=  3/2          0.20350           0.20350           0.20347           0.17284

 500 E= 1.0657 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               0.01952          -0.00000          -0.00000          -0.00000
 SUM               2.49420          -0.00004          -0.00000          -0.00000
 MJ= -5/2          0.24457          -0.24456          -0.48891          -0.23037
 MJ= -3/2          0.52281          -0.04964          -0.75909          -0.48001
 MJ= -1/2          0.47973           0.08710          -0.28332          -0.16527
 MJ=  1/2          0.47973          -0.08711           0.28333           0.16527
 MJ=  3/2          0.52281           0.04962           0.75909           0.48001
 MJ=  5/2          0.24456           0.24455           0.48890           0.23037

 500 E= 1.0657 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               0.00170           0.00000          -0.00000          -0.00000
 SUM               0.22280           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01528          -0.01528          -0.04583           0.00016
 MJ= -5/2          0.03354          -0.00320          -0.08225          -0.00035
 MJ= -3/2          0.03067           0.00608          -0.04903          -0.00029
 MJ= -1/2          0.03192          -0.00729          -0.01231           0.00001
 MJ=  1/2          0.03192           0.00729           0.01231          -0.00001
 MJ=  3/2          0.03067          -0.00608           0.04903           0.00029
 MJ=  5/2          0.03354           0.00320           0.08225           0.00035
 MJ=  7/2          0.01528           0.01528           0.04583          -0.00016

 500 E= 1.0657 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03415          -0.00000          -0.00000           0.00005
 TOT  GF           4.39778          -0.00004          -0.00000           0.00725
 -------------------------------------------------------------------------------
 TOT DOS          10.92188
     INT           0.08513           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    207.901 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        208.417 sec
                         WALL       208.486 sec

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

          program stopped regularly via STOP_REGULAR

