 

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


          programm execution  on    15/12/2025    at   12:12:13

          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  2.49099102334535  2.83218586418056
                    2  2.54140241698025  2.88950218331152


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.45128   2.49099    721   2.83219   0.020634110
           2    714   2.50040   2.54140    721   2.88950   0.020661937

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



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

    1    0.000001  -25.999933    0.000000    -43.999856   -0.000000    -45.999847    0.000000
   31    0.000002  -25.999875    0.000000    -43.999733   -0.000000    -45.999715    0.000000
   61    0.000003  -25.999768    0.000000    -43.999503    0.000000    -45.999470    0.000000
   91    0.000006  -25.999569    0.000000    -43.999076    0.000000    -45.999014    0.000000
  121    0.000012  -25.999199    0.000000    -43.998281    0.000000    -45.998165    0.000000
  151    0.000022  -25.998511    0.000000    -43.996803    0.000000    -45.996587    0.000000
  181    0.000041  -25.997233    0.000000    -43.994053    0.000000    -45.993651    0.000000
  211    0.000076  -25.994857    0.000000    -43.988937    0.000000    -45.988188    0.000000
  241    0.000141  -25.990441    0.000000    -43.979420    0.000000    -45.978023    0.000000
  271    0.000263  -25.982231    0.000000    -43.961706    0.000000    -45.959102    0.000000
  301    0.000488  -25.966961    0.000000    -43.928720    0.000000    -45.923862    0.000000
  331    0.000906  -25.938535    0.000000    -43.867237    0.000000    -45.858169    0.000000
  361    0.001683  -25.885553    0.000000    -43.752467    0.000000    -45.735521    0.000000
  391    0.003125  -25.786604    0.000000    -43.537837    0.000000    -45.506137    0.000000
  421    0.005804  -25.601349    0.000000    -43.136136    0.000000    -45.076894    0.000000
  451    0.010779  -25.254158    0.000000    -42.388198    0.000000    -44.278435    0.000000
  481    0.020018  -24.608129    0.000000    -41.027286    0.000000    -42.829380    0.000000
  511    0.037175  -23.442653    0.000000    -38.688105    0.000000    -40.349720    0.000000
  541    0.069038  -21.490200    0.000000    -34.996668    0.000000    -36.450401    0.000000
  571    0.128212  -18.541234    0.000000    -29.678754    0.000000    -30.854034    0.000000
  601    0.238105  -14.497948    0.000000    -22.913631    0.000000    -23.758359    0.000000
  631    0.442188   -9.664547    0.000000    -15.649548    0.000000    -16.105044    0.000000
  661    0.821192   -5.216178   -0.000000     -8.636692    0.000000     -8.654848    0.000001
  691    1.525047   -1.843179    0.000000     -2.840476    0.000001     -2.696279    0.000002
  721    2.832186    0.037380   -0.000000     -0.152436    0.000000      0.015743    0.000001
  721    2.832186    0.037380   -0.000000     -0.152436    0.000000      0.015743    0.000001

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

    1    0.000001  -47.999837    0.000000    -25.999933    0.000000    -43.999856    0.000000
   31    0.000002  -47.999697    0.000000    -25.999875   -0.000000    -43.999733    0.000000
   61    0.000003  -47.999435    0.000000    -25.999768   -0.000000    -43.999502    0.000000
   91    0.000006  -47.998950    0.000000    -25.999568   -0.000000    -43.999074    0.000000
  121    0.000012  -47.998046    0.000000    -25.999196   -0.000000    -43.998276    0.000000
  151    0.000022  -47.996364    0.000000    -25.998505   -0.000000    -43.996790    0.000000
  181    0.000041  -47.993236   -0.000000    -25.997220   -0.000000    -43.994024    0.000000
  211    0.000076  -47.987415    0.000000    -25.994829   -0.000000    -43.988875    0.000000
  241    0.000141  -47.976582    0.000000    -25.990382   -0.000000    -43.979286    0.000000
  271    0.000263  -47.956415    0.000000    -25.982105   -0.000000    -43.961425    0.000000
  301    0.000488  -47.918850    0.000000    -25.966698   -0.000000    -43.928137    0.000000
  331    0.000906  -47.848810    0.000000    -25.937994   -0.000000    -43.866036    0.000000
  361    0.001683  -47.718028    0.000000    -25.884447   -0.000000    -43.750014    0.000000
  391    0.003125  -47.473411    0.000000    -25.784354   -0.000000    -43.532851    0.000000
  421    0.005804  -47.015752    0.000000    -25.596790   -0.000000    -43.126073    0.000000
  451    0.010779  -46.165266    0.000000    -25.244983   -0.000000    -42.368216    0.000000
  481    0.020018  -44.625784    0.000000    -24.590029   -0.000000    -40.989228    0.000000
  511    0.037175  -42.002341    0.000000    -23.408829   -0.000000    -38.621233    0.000000
  541    0.069038  -37.889364    0.000000    -21.433178   -0.000000    -34.889667    0.000000
  571    0.128212  -32.004960    0.000000    -18.454815    0.000000    -29.526126    0.000000
  601    0.238105  -24.560969    0.000000    -14.382553    0.000000    -22.727738    0.000000
  631    0.442188  -16.485842    0.000001     -9.535175   -0.000000    -15.459315    0.000000
  661    0.821192   -8.589393    0.000001     -5.118584   -0.000000     -8.464857    0.000000
  691    1.525047   -2.533115    0.000002     -1.759192    0.000000     -2.726242    0.000000
  721    2.832186    0.175927    0.000000      0.121480    0.000000     -0.079750    0.000000
  721    2.832186    0.175927    0.000000      0.121480    0.000000     -0.079750    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  -45.999011    0.000000    -47.998947    0.000000
  121    0.000012  -45.998159    0.000000    -47.998040    0.000000
  151    0.000022  -45.996573   -0.000000    -47.996350    0.000000
  181    0.000041  -45.993620    0.000000    -47.993203    0.000000
  211    0.000076  -45.988121    0.000000    -47.987342    0.000000
  241    0.000141  -45.977879    0.000000    -47.976427    0.000000
  271    0.000263  -45.958800    0.000000    -47.956090    0.000000
  301    0.000488  -45.923237    0.000000    -47.918176    0.000000
  331    0.000906  -45.856881    0.000000    -47.847425    0.000000
  361    0.001683  -45.732891    0.000000    -47.715201    0.000000
  391    0.003125  -45.500793    0.000000    -47.467670    0.000000
  421    0.005804  -45.066115    0.000000    -47.004184    0.000000
  451    0.010779  -44.257067    0.000000    -46.142382    0.000000
  481    0.020018  -42.788834    0.000000    -44.582521    0.000000
  511    0.037175  -40.278805    0.000000    -41.926965    0.000000
  541    0.069038  -36.337165    0.000000    -37.769124    0.000000
  571    0.128212  -30.692913    0.000000    -31.833816   -0.000000
  601    0.238105  -23.562386    0.000000    -24.351978   -0.000000
  631    0.442188  -15.900569    0.000000    -16.263040   -0.000003
  661    0.821192   -8.468315    0.000000     -8.383704   -0.000005
  691    1.525047   -2.579558    0.000000     -2.406558   -0.000007
  721    2.832186    0.090554    0.000000      0.259213   -0.000001
  721    2.832186    0.090554    0.000000      0.259213   -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 2.8322  1   4                     1    1   1
                                               1 Al     3 0.47
                                               2 Ti     4 0.05
                                               3 V      5 0.20
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8895  1   4                     2    1   2
                                               5 Al     3 0.03
                                               6 Ti     4 0.45
                                               7 V      5 0.30
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4910  2.8322   1  0.475   1
     2  Ti_1    4   4  18   1   2.4910  2.8322   1  0.049   1
     3  V_1     4   5  18   1   2.4910  2.8322   1  0.202   1
     4  Cr_1    4   6  18   1   2.4910  2.8322   1  0.274   1
     5  Al_2    4   3  10   2   2.5414  2.8895   1  0.025   2
     6  Ti_2    4   4  18   2   2.5414  2.8895   1  0.451   2
     7  V_2     4   5  18   2   2.5414  2.8895   1  0.298   2
     8  Cr_2    4   6  18   2   2.5414  2.8895   1  0.226   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     :   -0.034117
          E_max     :    1.068363
          Im(E)     :    0.010000
          E_Fermi   :    0.700869
  

 *******************************************************************************
                                   <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_eta0.9.pot_new
          DOS       :  (10) AlTiVCr_eta0.9_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    -109.38633749    -0.99720451    -0.00000001
                -0.00000001  -109.38633750
   1   1s1/2  1/2  -1   1    -109.38633749     0.99720451     0.00000001
                 0.00000001  -109.38633748     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75048052    -0.99962128    -0.00000000
                -0.00000000    -6.75048052
   1   2s1/2  1/2  -1   1      -6.75048052     0.99962128     0.00000000
                 0.00000000    -6.75048052     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96122050    -0.99958049    -0.00000000
                -0.00000000    -3.96122050
   1   2p3/2 -1/2  -2   1      -3.96122050    -0.33319350    -0.00000000    -0.00000000
                -0.00000000    -3.96122050
                 0.00000000    -3.96122050
            ******************************
   1   2p1/2 -1/2   1   1      -3.99354050     0.33298194     0.00000000    -0.00000000
                 0.00000000    -3.99354050
                -0.00000000    -3.99354050
                -0.00000000    -3.99354050
   1   2p3/2  1/2  -2   1      -3.96122050     0.33319350     0.00000000    -0.00000000
                 0.00000000    -3.96122050
                 0.00000000    -3.96122050
                -0.00000000    -3.96122050
   1   2p1/2  1/2   1   1      -3.99354050    -0.33298194    -0.00000000    -0.00000000
                -0.00000000    -3.99354051
                -0.00000000    -3.99354051
                 0.00000000    -3.99354051
   1   2p3/2  3/2  -2   1      -3.96122050     0.99958049     0.00000000
                 0.00000000    -3.96122049     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    -109.38633750      -345271.215    -0.997
   1   1s1/2  1/2  -1   1    -109.38633748       345271.215     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75048052       -23336.121    -1.000
   1   2s1/2  1/2  -1   1      -6.75048052        23336.121     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96122050        -3543.645    -1.000
   1   2p3/2 -1/2  -2   1      -3.96122050        -1181.215    -0.333
   1   2p1/2 -1/2   1   4      -3.99354050        -6004.799     0.333
   1   2p3/2  1/2  -2   1      -3.96122050         1181.215     0.333
   1   2p1/2  1/2   1   1      -3.99354050         6004.799    -0.333
   1   2p3/2  3/2  -2   1      -3.96122049         3543.645     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:  0.00000006

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.61634933    -0.99175391    -0.00000000
                -0.00000000  -355.61634933
   2   1s1/2  1/2  -1   1    -355.61634933     0.99175391     0.00000000
                 0.00000000  -355.61634932     0.00000000
   2   2s1/2 -1/2  -1   1     -38.12670291    -0.99856830    -0.00000012
                -0.00000012   -38.12670303
   2   2s1/2  1/2  -1   1     -38.12670291     0.99856830     0.00000012
                 0.00000012   -38.12670279     0.00000000
   2   2p3/2 -3/2  -2   1     -31.25957976    -0.99832684    -0.00000010
                -0.00000010   -31.25957986
   2   2p3/2 -1/2  -2   1     -31.25957976    -0.33277561    -0.00000003    -0.00000009
                -0.00000003   -31.25957979
                 0.00000000   -31.25957979
            ******************************
   2   2p1/2 -1/2   1   1     -31.68258174     0.33192415     0.00000003    -0.00000009
                 0.00000003   -31.68258171
                -0.00000000   -31.68258171
                -0.00000000   -31.68258171
   2   2p3/2  1/2  -2   1     -31.25957976     0.33277561     0.00000003    -0.00000009
                 0.00000003   -31.25957973
                 0.00000000   -31.25957973
                -0.00000000   -31.25957973
   2   2p1/2  1/2   1   1     -31.68258174    -0.33192415    -0.00000003    -0.00000009
                -0.00000003   -31.68258178
                -0.00000000   -31.68258178
                 0.00000000   -31.68258178
   2   2p3/2  3/2  -2   1     -31.25957976     0.99832684     0.00000010
                 0.00000010   -31.25957967     0.00000000
   2   3s1/2 -1/2  -1   1      -3.36466163    -0.99970440    -0.00000035
                -0.00000035    -3.36466199
   2   3s1/2  1/2  -1   1      -3.36466163     0.99970440     0.00000035
                 0.00000035    -3.36466128     0.00000000
   2   3p3/2 -3/2  -2   1      -1.63289496    -0.99970127    -0.00000035
                -0.00000035    -1.63289531
   2   3p3/2 -1/2  -2   1      -1.63289496    -0.33323376    -0.00000012    -0.00000033
                -0.00000012    -1.63289507
                 0.00000000    -1.63289507
            ******************************
   2   3p1/2 -1/2   1   1      -1.68097503     0.33308086     0.00000012    -0.00000033
                 0.00000012    -1.68097491
                -0.00000000    -1.68097491
                -0.00000000    -1.68097491
   2   3p3/2  1/2  -2   1      -1.63289496     0.33323376     0.00000012    -0.00000033
                 0.00000012    -1.63289484
                 0.00000000    -1.63289484
                -0.00000000    -1.63289484
   2   3p1/2  1/2   1   1      -1.68097503    -0.33308086    -0.00000012    -0.00000033
                -0.00000012    -1.68097515
                -0.00000000    -1.68097515
                 0.00000000    -1.68097515
   2   3p3/2  3/2  -2   1      -1.63289496     0.99970127     0.00000035
                 0.00000035    -1.63289460    -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    -355.61634933     -1761355.708    -0.992
   2   1s1/2  1/2  -1   1    -355.61634932      1761355.708     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12670303      -154130.095    -0.999
   2   2s1/2  1/2  -1   1     -38.12670279       154130.097     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25957986       -25846.529    -0.998
   2   2p3/2 -1/2  -2   3     -31.25957979        -8615.513    -0.333
   2   2p1/2 -1/2   1   6     -31.68258171       -45068.208     0.332
   2   2p3/2  1/2  -2   2     -31.25957973         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.68258177        45068.215    -0.332
   2   2p3/2  3/2  -2   1     -31.25957967        25846.529     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36466199       -21218.277    -1.000
   2   3s1/2  1/2  -1   2      -3.36466128        21218.277     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.63289531        -2965.631    -1.000
   2   3p3/2 -1/2  -2   3      -1.63289507         -988.556    -0.333
   2   3p1/2 -1/2   1   5      -1.68097491        -5185.860     0.333
   2   3p3/2  1/2  -2   2      -1.63289484          988.531     0.333
   2   3p1/2  1/2   1   2      -1.68097515         5185.885    -0.333
   2   3p3/2  3/2  -2   2      -1.63289461         2965.631     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.02701011    -0.99096564    -0.00000001
                -0.00000001  -392.02701012
   3   1s1/2  1/2  -1   1    -392.02701011     0.99096564     0.00000001
                 0.00000001  -392.02701011     0.00000000
   3   2s1/2 -1/2  -1   1     -42.98231177    -0.99840671    -0.00000042
                -0.00000042   -42.98231219
   3   2s1/2  1/2  -1   1     -42.98231177     0.99840671     0.00000042
                 0.00000042   -42.98231135     0.00000000
   3   2p3/2 -3/2  -2   1     -35.58638471    -0.99813538    -0.00000033
                -0.00000033   -35.58638504
   3   2p3/2 -1/2  -2   1     -35.58638471    -0.33271179    -0.00000011    -0.00000031
                -0.00000011   -35.58638482
                 0.00000000   -35.58638482
            ******************************
   3   2p1/2 -1/2   1   1     -36.10667747     0.33176164     0.00000011    -0.00000031
                 0.00000011   -36.10667736
                -0.00000000   -36.10667736
                -0.00000000   -36.10667736
   3   2p3/2  1/2  -2   1     -35.58638471     0.33271179     0.00000011    -0.00000031
                 0.00000011   -35.58638460
                 0.00000000   -35.58638460
                -0.00000000   -35.58638460
   3   2p1/2  1/2   1   1     -36.10667747    -0.33176164    -0.00000011    -0.00000031
                -0.00000011   -36.10667758
                -0.00000000   -36.10667758
                 0.00000000   -36.10667758
   3   2p3/2  3/2  -2   1     -35.58638471     0.99813538     0.00000033
                 0.00000033   -35.58638438    -0.00000000
   3   3s1/2 -1/2  -1   1      -3.92948235    -0.99966330    -0.00000108
                -0.00000108    -3.92948343
   3   3s1/2  1/2  -1   1      -3.92948235     0.99966330     0.00000108
                 0.00000108    -3.92948126     0.00000000
   3   3p3/2 -3/2  -2   1      -2.01202869    -0.99965541    -0.00000106
                -0.00000106    -2.01202976
   3   3p3/2 -1/2  -2   1      -2.01202869    -0.33321847    -0.00000035    -0.00000101
                -0.00000035    -2.01202905
                 0.00000000    -2.01202905
            ******************************
   3   3p1/2 -1/2   1   1      -2.07344463     0.33304197     0.00000036    -0.00000101
                 0.00000036    -2.07344428
                -0.00000000    -2.07344428
                -0.00000000    -2.07344428
   3   3p3/2  1/2  -2   1      -2.01202869     0.33321847     0.00000035    -0.00000101
                 0.00000035    -2.01202834
                 0.00000000    -2.01202834
                -0.00000000    -2.01202834
   3   3p1/2  1/2   1   1      -2.07344463    -0.33304197    -0.00000036    -0.00000101
                -0.00000036    -2.07344499
                -0.00000000    -2.07344499
                 0.00000000    -2.07344499
   3   3p3/2  3/2  -2   1      -2.01202869     0.99965541     0.00000106
                 0.00000106    -2.01202763     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    -392.02701012     -2023733.261    -0.991
   3   1s1/2  1/2  -1   1    -392.02701011      2023733.261     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98231219      -180158.020    -0.998
   3   2s1/2  1/2  -1   2     -42.98231135       180158.025     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58638504       -30276.124    -0.998
   3   2p3/2 -1/2  -2   3     -35.58638482       -10092.052    -0.333
   3   2p1/2 -1/2   1   5     -36.10667736       -53013.515     0.332
   3   2p3/2  1/2  -2   2     -35.58638460        10092.031     0.333
   3   2p1/2  1/2   1   2     -36.10667758        53013.536    -0.332
   3   2p3/2  3/2  -2   1     -35.58638438        30276.125     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92948343       -25385.631    -1.000
   3   3s1/2  1/2  -1   2      -3.92948126        25385.630     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01202976        -3598.619    -1.000
   3   3p3/2 -1/2  -2   3      -2.01202905        -1199.574    -0.333
   3   3p1/2 -1/2   1   5      -2.07344428        -6321.051     0.333
   3   3p3/2  1/2  -2   2      -2.01202834         1199.504     0.333
   3   3p1/2  1/2   1   2      -2.07344499         6321.122    -0.333
   3   3p3/2  3/2  -2   2      -2.01202763         3598.618     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.20253818    -0.99014033    -0.00000001
                -0.00000001  -430.20253819
   4   1s1/2  1/2  -1   1    -430.20253818     0.99014033     0.00000001
                 0.00000001  -430.20253817     0.00000000
   4   2s1/2 -1/2  -1   1     -48.04810020    -0.99823631    -0.00000058
                -0.00000058   -48.04810078
   4   2s1/2  1/2  -1   1     -48.04810020     0.99823631     0.00000058
                 0.00000058   -48.04809962     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10271001    -0.99793365    -0.00000046
                -0.00000046   -40.10271047
   4   2p3/2 -1/2  -2   1     -40.10271001    -0.33264455    -0.00000015    -0.00000043
                -0.00000015   -40.10271017
                 0.00000000   -40.10271017
            ******************************
   4   2p1/2 -1/2   1   1     -40.73630089     0.33159014     0.00000015    -0.00000043
                 0.00000015   -40.73630074
                -0.00000000   -40.73630074
                -0.00000000   -40.73630074
   4   2p3/2  1/2  -2   1     -40.10271001     0.33264455     0.00000015    -0.00000043
                 0.00000015   -40.10270986
                 0.00000000   -40.10270986
                -0.00000000   -40.10270986
   4   2p1/2  1/2   1   1     -40.73630089    -0.33159014    -0.00000015    -0.00000043
                -0.00000015   -40.73630104
                -0.00000000   -40.73630104
                 0.00000000   -40.73630104
   4   2p3/2  3/2  -2   1     -40.10271001     0.99793365     0.00000046
                 0.00000046   -40.10270956     0.00000000
   4   3s1/2 -1/2  -1   1      -4.48777672    -0.99962134    -0.00000137
                -0.00000137    -4.48777809
   4   3s1/2  1/2  -1   1      -4.48777672     0.99962134     0.00000137
                 0.00000137    -4.48777535     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38084374    -0.99960906    -0.00000133
                -0.00000133    -2.38084508
   4   3p3/2 -1/2  -2   1      -2.38084375    -0.33320302    -0.00000044    -0.00000126
                -0.00000044    -2.38084419
                 0.00000000    -2.38084419
            ******************************
   4   3p1/2 -1/2   1   1      -2.45754415     0.33300245     0.00000045    -0.00000126
                 0.00000045    -2.45754371
                -0.00000000    -2.45754371
                -0.00000000    -2.45754371
   4   3p3/2  1/2  -2   1      -2.38084375     0.33320302     0.00000044    -0.00000126
                 0.00000044    -2.38084330
                 0.00000000    -2.38084330
                -0.00000000    -2.38084330
   4   3p1/2  1/2   1   1      -2.45754415    -0.33300245    -0.00000045    -0.00000126
                -0.00000045    -2.45754460
                -0.00000000    -2.45754460
                 0.00000000    -2.45754460
   4   3p3/2  3/2  -2   1      -2.38084374     0.99960906     0.00000133
                 0.00000133    -2.38084241     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    -430.20253819     -2312159.035    -0.990
   4   1s1/2  1/2  -1   1    -430.20253817      2312159.035     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810078      -209108.810    -0.998
   4   2s1/2  1/2  -1   2     -48.04809962       209108.817     0.998
                                                      0.006    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271047       -35186.444    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271017       -11728.829    -0.333
   4   2p1/2 -1/2   1   5     -40.73630074       -61882.927     0.332
   4   2p3/2  1/2  -2   2     -40.10270986        11728.801     0.333
   4   2p1/2  1/2   1   2     -40.73630103        61882.954    -0.332
   4   2p3/2  3/2  -2   1     -40.10270955        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777809       -29938.783    -1.000
   4   3s1/2  1/2  -1   2      -4.48777535        29938.780     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  13      -2.38084508        -4284.108    -1.000
   4   3p3/2 -1/2  -2   3      -2.38084419        -1428.078    -0.333
   4   3p1/2 -1/2   1   5      -2.45754371        -7561.773     0.333
   4   3p3/2  1/2  -2   2      -2.38084330         1427.994     0.333
   4   3p1/2  1/2   1   2      -2.45754460         7561.857    -0.333
   4   3p3/2  3/2  -2   2      -2.38084241         4284.107     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -109.41524738    -0.99720447     0.00000000
                 0.00000000  -109.41524738
   5   1s1/2  1/2  -1   1    -109.41524738     0.99720447    -0.00000000
                -0.00000000  -109.41524738     0.00000000
   5   2s1/2 -1/2  -1   1      -6.77173774    -0.99962101     0.00000001
                 0.00000001    -6.77173773
   5   2s1/2  1/2  -1   1      -6.77173774     0.99962101    -0.00000001
                -0.00000001    -6.77173775     0.00000000
   5   2p3/2 -3/2  -2   1      -3.98269821    -0.99958007     0.00000001
                 0.00000001    -3.98269820
   5   2p3/2 -1/2  -2   1      -3.98269821    -0.33319336     0.00000000     0.00000001
                 0.00000000    -3.98269821
                 0.00000000    -3.98269821
            ******************************
   5   2p1/2 -1/2   1   1      -4.01505602     0.33298159    -0.00000000     0.00000001
                -0.00000000    -4.01505602
                -0.00000000    -4.01505602
                 0.00000000    -4.01505602
   5   2p3/2  1/2  -2   1      -3.98269821     0.33319336    -0.00000000     0.00000001
                -0.00000000    -3.98269821
                 0.00000000    -3.98269821
                 0.00000000    -3.98269821
   5   2p1/2  1/2   1   1      -4.01505602    -0.33298159     0.00000000     0.00000001
                 0.00000000    -4.01505601
                -0.00000000    -4.01505601
                -0.00000000    -4.01505601
   5   2p3/2  3/2  -2   1      -3.98269821     0.99958007    -0.00000001
                -0.00000001    -3.98269822     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    -109.41524738      -345275.720    -0.997
   5   1s1/2  1/2  -1   1    -109.41524738       345275.720     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.77173773       -23352.227    -1.000
   5   2s1/2  1/2  -1   1      -6.77173775        23352.227     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.98269820        -3547.498    -1.000
   5   2p3/2 -1/2  -2   1      -3.98269821        -1182.499    -0.333
   5   2p1/2 -1/2   1   4      -4.01505602        -6011.261     0.333
   5   2p3/2  1/2  -2   1      -3.98269821         1182.499     0.333
   5   2p1/2  1/2   1   1      -4.01505601         6011.261    -0.333
   5   2p3/2  3/2  -2   1      -3.98269822         3547.498     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:  0.00000017

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.65000022    -0.99175393    -0.00000000
                -0.00000000  -355.65000022
   6   1s1/2  1/2  -1   1    -355.65000022     0.99175393     0.00000000
                 0.00000000  -355.65000021     0.00000000
   6   2s1/2 -1/2  -1   1     -38.16295534    -0.99856831    -0.00000003
                -0.00000003   -38.16295536
   6   2s1/2  1/2  -1   1     -38.16295534     0.99856831     0.00000003
                 0.00000003   -38.16295531     0.00000000
   6   2p3/2 -3/2  -2   1     -31.29555853    -0.99832687    -0.00000002
                -0.00000002   -31.29555856
   6   2p3/2 -1/2  -2   1     -31.29555853    -0.33277562    -0.00000001    -0.00000002
                -0.00000001   -31.29555854
                 0.00000000   -31.29555854
            ******************************
   6   2p1/2 -1/2   1   1     -31.71854647     0.33192417     0.00000001    -0.00000002
                 0.00000001   -31.71854647
                -0.00000000   -31.71854647
                -0.00000000   -31.71854647
   6   2p3/2  1/2  -2   1     -31.29555853     0.33277562     0.00000001    -0.00000002
                 0.00000001   -31.29555853
                 0.00000000   -31.29555853
                -0.00000000   -31.29555853
   6   2p1/2  1/2   1   1     -31.71854647    -0.33192417    -0.00000001    -0.00000002
                -0.00000001   -31.71854648
                -0.00000000   -31.71854648
                 0.00000000   -31.71854648
   6   2p3/2  3/2  -2   1     -31.29555853     0.99832687     0.00000002
                 0.00000002   -31.29555851    -0.00000000
   6   3s1/2 -1/2  -1   1      -3.39335136    -0.99970376    -0.00000008
                -0.00000008    -3.39335145
   6   3s1/2  1/2  -1   1      -3.39335136     0.99970376     0.00000008
                 0.00000008    -3.39335128     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65934231    -0.99970023    -0.00000008
                -0.00000008    -1.65934240
   6   3p3/2 -1/2  -2   1      -1.65934231    -0.33323341    -0.00000003    -0.00000008
                -0.00000003    -1.65934234
                 0.00000000    -1.65934234
            ******************************
   6   3p1/2 -1/2   1   1      -1.70762493     0.33308005     0.00000003    -0.00000008
                 0.00000003    -1.70762490
                -0.00000000    -1.70762490
                -0.00000000    -1.70762490
   6   3p3/2  1/2  -2   1      -1.65934231     0.33323341     0.00000003    -0.00000008
                 0.00000003    -1.65934229
                 0.00000000    -1.65934229
                -0.00000000    -1.65934229
   6   3p1/2  1/2   1   1      -1.70762493    -0.33308005    -0.00000003    -0.00000008
                -0.00000003    -1.70762496
                -0.00000000    -1.70762496
                 0.00000000    -1.70762496
   6   3p3/2  3/2  -2   1      -1.65934231     0.99970023     0.00000008
                 0.00000008    -1.65934223     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    -355.65000022     -1761353.556    -0.992
   6   1s1/2  1/2  -1   1    -355.65000021      1761353.556     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.16295536      -154128.600    -0.999
   6   2s1/2  1/2  -1   1     -38.16295531       154128.600     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.29555856       -25845.823    -0.998
   6   2p3/2 -1/2  -2   3     -31.29555854        -8615.275    -0.333
   6   2p1/2 -1/2   1   6     -31.71854647       -45066.950     0.332
   6   2p3/2  1/2  -2   2     -31.29555853         8615.274     0.333
   6   2p1/2  1/2   1   2     -31.71854648        45066.952    -0.332
   6   2p3/2  3/2  -2   1     -31.29555851        25845.823     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39335145       -21260.957    -1.000
   6   3s1/2  1/2  -1   2      -3.39335128        21260.957     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65934240        -2975.537    -1.000
   6   3p3/2 -1/2  -2   3      -1.65934234         -991.849    -0.333
   6   3p1/2 -1/2   1   5      -1.70762490        -5202.748     0.333
   6   3p3/2  1/2  -2   6      -1.65934229          991.843     0.333
   6   3p1/2  1/2   1   2      -1.70762496         5202.754    -0.333
   6   3p3/2  3/2  -2   2      -1.65934223         2975.537     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    -392.05756622    -0.99096564    -0.00000000
                -0.00000000  -392.05756623
   7   1s1/2  1/2  -1   1    -392.05756622     0.99096564     0.00000000
                 0.00000000  -392.05756622     0.00000000
   7   2s1/2 -1/2  -1   1     -43.01357103    -0.99840671    -0.00000002
                -0.00000002   -43.01357105
   7   2s1/2  1/2  -1   1     -43.01357103     0.99840671     0.00000002
                 0.00000002   -43.01357101     0.00000000
   7   2p3/2 -3/2  -2   1     -35.61755228    -0.99813538    -0.00000002
                -0.00000002   -35.61755230
   7   2p3/2 -1/2  -2   1     -35.61755228    -0.33271179    -0.00000001    -0.00000001
                -0.00000001   -35.61755229
                 0.00000000   -35.61755229
            ******************************
   7   2p1/2 -1/2   1   1     -36.13784146     0.33176164     0.00000001    -0.00000001
                 0.00000001   -36.13784146
                -0.00000000   -36.13784146
                -0.00000000   -36.13784146
   7   2p3/2  1/2  -2   1     -35.61755228     0.33271179     0.00000001    -0.00000001
                 0.00000001   -35.61755228
                 0.00000000   -35.61755228
                -0.00000000   -35.61755228
   7   2p1/2  1/2   1   1     -36.13784146    -0.33176164    -0.00000001    -0.00000001
                -0.00000001   -36.13784147
                -0.00000000   -36.13784147
                 0.00000000   -36.13784147
   7   2p3/2  3/2  -2   1     -35.61755228     0.99813538     0.00000002
                 0.00000002   -35.61755227    -0.00000000
   7   3s1/2 -1/2  -1   1      -3.95583741    -0.99966285    -0.00000005
                -0.00000005    -3.95583746
   7   3s1/2  1/2  -1   1      -3.95583741     0.99966285     0.00000005
                 0.00000005    -3.95583736     0.00000000
   7   3p3/2 -3/2  -2   1      -2.03684785    -0.99965464    -0.00000005
                -0.00000005    -2.03684790
   7   3p3/2 -1/2  -2   1      -2.03684785    -0.33321821    -0.00000002    -0.00000005
                -0.00000002    -2.03684787
                 0.00000000    -2.03684787
            ******************************
   7   3p1/2 -1/2   1   1      -2.09842393     0.33304136     0.00000002    -0.00000005
                 0.00000002    -2.09842391
                -0.00000000    -2.09842391
                -0.00000000    -2.09842391
   7   3p3/2  1/2  -2   1      -2.03684785     0.33321821     0.00000002    -0.00000005
                 0.00000002    -2.03684783
                 0.00000000    -2.03684783
                -0.00000000    -2.03684783
   7   3p1/2  1/2   1   1      -2.09842393    -0.33304136    -0.00000002    -0.00000005
                -0.00000002    -2.09842395
                -0.00000000    -2.09842395
                 0.00000000    -2.09842395
   7   3p3/2  3/2  -2   1      -2.03684785     0.99965464     0.00000005
                 0.00000005    -2.03684780    -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    -392.05756623     -2023733.664    -0.991
   7   1s1/2  1/2  -1   1    -392.05756622      2023733.664     0.991
                                                      0.000    -0.000

   7   2s1/2 -1/2  -1   7     -43.01357105      -180158.105    -0.998
   7   2s1/2  1/2  -1   1     -43.01357101       180158.105     0.998
                                                      0.000    -0.000

   7   2p3/2 -3/2  -2   9     -35.61755230       -30275.964    -0.998
   7   2p3/2 -1/2  -2   1     -35.61755229       -10091.988    -0.333
   7   2p1/2 -1/2   1   4     -36.13784145       -53013.228     0.332
   7   2p3/2  1/2  -2   1     -35.61755228        10091.988     0.333
   7   2p1/2  1/2   1   1     -36.13784146        53013.228    -0.332
   7   2p3/2  3/2  -2   1     -35.61755227        30275.964     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.95583746       -25417.397    -1.000
   7   3s1/2  1/2  -1   2      -3.95583736        25417.397     1.000
                                                     -0.000     0.000

   7   3p3/2 -3/2  -2  14      -2.03684790        -3606.390    -1.000
   7   3p3/2 -1/2  -2   2      -2.03684787        -1202.130    -0.333
   7   3p1/2 -1/2   1   4      -2.09842391        -6334.296     0.333
   7   3p3/2  1/2  -2   2      -2.03684783         1202.130     0.333
   7   3p1/2  1/2   1   2      -2.09842395         6334.296    -0.333
   7   3p3/2  3/2  -2   2      -2.03684780         3606.390     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000026

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.22150213    -0.99014031     0.00000001
                 0.00000001  -430.22150212
   8   1s1/2  1/2  -1   1    -430.22150213     0.99014031    -0.00000001
                -0.00000001  -430.22150214     0.00000000
   8   2s1/2 -1/2  -1   1     -48.06581610    -0.99823630     0.00000250
                 0.00000250   -48.06581360
   8   2s1/2  1/2  -1   1     -48.06581610     0.99823630    -0.00000250
                -0.00000250   -48.06581860     0.00000000
   8   2p3/2 -3/2  -2   1     -40.12051623    -0.99793363     0.00000195
                 0.00000195   -40.12051428
   8   2p3/2 -1/2  -2   1     -40.12051623    -0.33264454     0.00000065     0.00000182
                 0.00000065   -40.12051558
                 0.00000000   -40.12051558
            ******************************
   8   2p1/2 -1/2   1   1     -40.75411607     0.33159013    -0.00000064     0.00000182
                -0.00000064   -40.75411671
                -0.00000000   -40.75411671
                 0.00000000   -40.75411671
   8   2p3/2  1/2  -2   1     -40.12051623     0.33264454    -0.00000065     0.00000182
                -0.00000065   -40.12051688
                 0.00000000   -40.12051688
                 0.00000000   -40.12051688
   8   2p1/2  1/2   1   1     -40.75411607    -0.33159013     0.00000064     0.00000182
                 0.00000064   -40.75411544
                -0.00000000   -40.75411544
                -0.00000000   -40.75411544
   8   2p3/2  3/2  -2   1     -40.12051623     0.99793363    -0.00000195
                -0.00000195   -40.12051818     0.00000000
   8   3s1/2 -1/2  -1   1      -4.50366557    -0.99962112     0.00000585
                 0.00000585    -4.50365972
   8   3s1/2  1/2  -1   1      -4.50366557     0.99962112    -0.00000585
                -0.00000585    -4.50367142     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39589710    -0.99960864     0.00000569
                 0.00000569    -2.39589141
   8   3p3/2 -1/2  -2   1      -2.39589710    -0.33320288     0.00000190     0.00000538
                 0.00000190    -2.39589521
                 0.00000000    -2.39589521
            ******************************
   8   3p1/2 -1/2   1   1      -2.47269232     0.33300213    -0.00000190     0.00000538
                -0.00000190    -2.47269422
                -0.00000000    -2.47269422
                 0.00000000    -2.47269422
   8   3p3/2  1/2  -2   1      -2.39589710     0.33320288    -0.00000190     0.00000538
                -0.00000190    -2.39589900
                 0.00000000    -2.39589900
                 0.00000000    -2.39589900
   8   3p1/2  1/2   1   1      -2.47269232    -0.33300213     0.00000190     0.00000538
                 0.00000190    -2.47269042
                -0.00000000    -2.47269042
                -0.00000000    -2.47269042
   8   3p3/2  3/2  -2   1      -2.39589710     0.99960864    -0.00000569
                -0.00000569    -2.39590279     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    -430.22150212     -2312162.606    -0.990
   8   1s1/2  1/2  -1   1    -430.22150214      2312162.605     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.06581360      -209110.477    -0.998
   8   2s1/2  1/2  -1   2     -48.06581860       209110.449     0.998
                                                     -0.028     0.000

   8   2p3/2 -3/2  -2   9     -40.12051427       -35186.873    -0.998
   8   2p3/2 -1/2  -2   3     -40.12051558       -11728.896    -0.333
   8   2p1/2 -1/2   1   5     -40.75411671       -61883.753     0.332
   8   2p3/2  1/2  -2   6     -40.12051688        11729.018     0.333
   8   2p1/2  1/2   1   2     -40.75411544        61883.636    -0.332
   8   2p3/2  3/2  -2   2     -40.12051819        35186.869     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.50365972       -29954.724    -1.000
   8   3s1/2  1/2  -1   3      -4.50367142        29954.736     1.000
                                                      0.012    -0.000

   8   3p3/2 -3/2  -2  14      -2.39589142        -4288.402    -1.000
   8   3p3/2 -1/2  -2   3      -2.39589521        -1429.289    -0.333
   8   3p1/2 -1/2   1   5      -2.47269422        -7569.245     0.333
   8   3p3/2  1/2  -2   3      -2.39589900         1429.646     0.333
   8   3p1/2  1/2   1   3      -2.47269042         7568.885    -0.333
   8   3p3/2  3/2  -2   3      -2.39590279         4288.404     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          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= 1.0617 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01007           0.00000          -0.00000           0.00003
 TOT  GF           4.55799           0.00001          -0.00000           0.01163
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01642           0.00000           0.00000           0.00001
 TOT  GF           7.43045           0.00001           0.00000           0.00247
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01013           0.00000           0.00000           0.00000
 TOT  GF           4.58461           0.00002           0.00000           0.00198
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00786           0.00000           0.00000           0.00000
 TOT  GF           3.55940           0.00001           0.00000           0.00209
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01347           0.00000           0.00000           0.00001
 TOT  GF           6.09486           0.00000           0.00000           0.00486
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01598           0.00000           0.00000           0.00000
 TOT  GF           7.23111           0.00001           0.00000           0.00103
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01144           0.00000           0.00000           0.00000
 TOT  GF           5.17572           0.00000           0.00000           0.00148
 -------------------------------------------------------------------------------

 497 E= 1.0617 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00978          -0.00000          -0.00000           0.00003
 TOT  GF           4.42741          -0.00005          -0.00000           0.01477
 ===============================================================================

 498 E= 1.0639 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02022           0.00000          -0.00000           0.00005
 TOT  GF           4.59438           0.00001          -0.00000           0.01184
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03248           0.00000           0.00000           0.00001
 TOT  GF           7.27081           0.00001           0.00000           0.00252
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02012           0.00000           0.00000           0.00001
 TOT  GF           4.52234           0.00002           0.00000           0.00203
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01566           0.00000           0.00000           0.00001
 TOT  GF           3.52885           0.00001           0.00000           0.00215
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02707           0.00000           0.00000           0.00002
 TOT  GF           6.15897           0.00000           0.00000           0.00452
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03174           0.00000           0.00000           0.00001
 TOT  GF           7.13425           0.00001           0.00000           0.00125
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02280           0.00000           0.00000           0.00001
 TOT  GF           5.14409           0.00000           0.00000           0.00173
 -------------------------------------------------------------------------------

 498 E= 1.0639 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01954          -0.00000          -0.00000           0.00007
 TOT  GF           4.41548          -0.00004          -0.00000           0.01533
 ===============================================================================

 499 E= 1.0662 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03046           0.00000          -0.00000           0.00008
 TOT  GF           4.63230           0.00001          -0.00000           0.01201
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04820           0.00000           0.00000           0.00002
 TOT  GF           7.11693           0.00001           0.00000           0.00258
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02998           0.00000           0.00000           0.00001
 TOT  GF           4.46253           0.00002           0.00000           0.00208
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02339           0.00000           0.00000           0.00001
 TOT  GF           3.49968           0.00001           0.00000           0.00222
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04083           0.00000           0.00000           0.00003
 TOT  GF           6.22510           0.00000           0.00000           0.00408
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04730           0.00000           0.00000           0.00001
 TOT  GF           7.04302           0.00001           0.00000           0.00147
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03410           0.00000           0.00000           0.00001
 TOT  GF           5.11540           0.00000           0.00000           0.00198
 -------------------------------------------------------------------------------

 499 E= 1.0662 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02927          -0.00000          -0.00000           0.00010
 TOT  GF           4.40575          -0.00004          -0.00000           0.01592
 ===============================================================================

 500 E= 1.0684 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               0.01088           0.00000          -0.00000           0.00009
 SUM               1.45408           0.00000          -0.00000           0.00001
 MJ= -1/2          0.72704          -0.72701           0.00003          -2.72157
 MJ=  1/2          0.72704           0.72701          -0.00003           2.72158

 500 E= 1.0684 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               0.01598           0.00000          -0.00000          -0.00000
 SUM               2.07080           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.34343          -0.34342          -0.34339          -0.13694
 MJ= -1/2          0.69197           0.00172          -0.34681          -0.28309
 MJ=  1/2          0.69197          -0.00172           0.34681           0.28309
 MJ=  3/2          0.34343           0.34342           0.34339           0.13694

 500 E= 1.0684 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               0.00797           0.00000           0.00000          -0.00000
 SUM               1.04495           0.00000           0.00000          -0.00000
 MJ= -5/2          0.09830          -0.09830          -0.19660          -0.00206
 MJ= -3/2          0.22889          -0.03411          -0.32626          -0.00668
 MJ= -1/2          0.19528           0.06608          -0.13068          -0.00276
 MJ=  1/2          0.19528          -0.06608           0.13068           0.00276
 MJ=  3/2          0.22889           0.03411           0.32626           0.00668
 MJ=  5/2          0.09830           0.09830           0.19660           0.00206

 500 E= 1.0684 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               0.00078           0.00000           0.00000          -0.00000
 SUM               0.10189           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00793          -0.00793          -0.02378           0.00025
 MJ= -5/2          0.01399           0.00170          -0.03582           0.00011
 MJ= -3/2          0.01250          -0.00020          -0.01865           0.00012
 MJ= -1/2          0.01653          -0.00388          -0.00632           0.00006
 MJ=  1/2          0.01653           0.00388           0.00632          -0.00006
 MJ=  3/2          0.01250           0.00020           0.01865          -0.00012
 MJ=  5/2          0.01399          -0.00170           0.03582          -0.00011
 MJ=  7/2          0.00793           0.00793           0.02378          -0.00025

 500 E= 1.0684 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03562           0.00000          -0.00000           0.00009
 TOT  GF           4.67171           0.00001          -0.00000           0.01214
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.00178           0.00000          -0.00000           0.00002
 SUM               0.23299           0.00000          -0.00000           0.00000
 MJ= -1/2          0.11650          -0.11649           0.00001          -0.63979
 MJ=  1/2          0.11650           0.11649          -0.00001           0.63980

 500 E= 1.0684 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               0.00744          -0.00000          -0.00000          -0.00000
 SUM               0.95764          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.15918          -0.15918          -0.15915          -0.16269
 MJ= -1/2          0.31964           0.00044          -0.16001          -0.33612
 MJ=  1/2          0.31964          -0.00044           0.16001           0.33612
 MJ=  3/2          0.15918           0.15918           0.15915           0.16269

 500 E= 1.0684 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               0.04576           0.00000           0.00000           0.00000
 SUM               5.65774           0.00001           0.00000           0.00000
 MJ= -5/2          0.54057          -0.54055          -1.08080          -0.30671
 MJ= -3/2          1.22341          -0.17026          -1.74950          -0.66747
 MJ= -1/2          1.06488           0.31986          -0.69223          -0.23354
 MJ=  1/2          1.06488          -0.31986           0.69223           0.23355
 MJ=  3/2          1.22341           0.17026           1.74950           0.66747
 MJ=  5/2          0.54057           0.54055           1.08080           0.30672

 500 E= 1.0684 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               0.00092           0.00000           0.00000          -0.00000
 SUM               0.12045           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00953          -0.00953          -0.02858           0.00019
 MJ= -5/2          0.01634           0.00259          -0.04213          -0.00003
 MJ= -3/2          0.01440          -0.00065          -0.02128           0.00006
 MJ= -1/2          0.01996          -0.00502          -0.00747           0.00004
 MJ=  1/2          0.01996           0.00502           0.00747          -0.00004
 MJ=  3/2          0.01440           0.00065           0.02128          -0.00006
 MJ=  5/2          0.01634          -0.00259           0.04213           0.00003
 MJ=  7/2          0.00953           0.00953           0.02858          -0.00019

 500 E= 1.0684 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05590           0.00000           0.00000           0.00002
 TOT  GF           6.96882           0.00001           0.00000           0.00264
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.00205           0.00000          -0.00000           0.00001
 SUM               0.26860           0.00000          -0.00000           0.00000
 MJ= -1/2          0.13430          -0.13429           0.00001          -0.74950
 MJ=  1/2          0.13430           0.13430          -0.00001           0.74950

 500 E= 1.0684 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               0.00795          -0.00000          -0.00000          -0.00000
 SUM               1.02336          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.16992          -0.16992          -0.16989          -0.16060
 MJ= -1/2          0.34176           0.00065          -0.17118          -0.33391
 MJ=  1/2          0.34176          -0.00065           0.17118           0.33391
 MJ=  3/2          0.16992           0.16992           0.16989           0.16059

 500 E= 1.0684 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               0.02398           0.00000           0.00000           0.00000
 SUM               2.99922           0.00002           0.00000           0.00000
 MJ= -5/2          0.28577          -0.28576          -0.57132          -0.21600
 MJ= -3/2          0.65322          -0.09917          -0.92992          -0.47284
 MJ= -1/2          0.56061           0.18316          -0.37179          -0.16588
 MJ=  1/2          0.56061          -0.18315           0.37179           0.16588
 MJ=  3/2          0.65322           0.09918           0.92992           0.47284
 MJ=  5/2          0.28578           0.28576           0.57132           0.21601

 500 E= 1.0684 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               0.00087           0.00000           0.00000          -0.00000
 SUM               0.11400           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00900          -0.00900          -0.02700           0.00020
 MJ= -5/2          0.01548           0.00239          -0.03989           0.00001
 MJ= -3/2          0.01367          -0.00058          -0.02021           0.00007
 MJ= -1/2          0.01885          -0.00470          -0.00707           0.00005
 MJ=  1/2          0.01885           0.00470           0.00707          -0.00005
 MJ=  3/2          0.01367           0.00058           0.02021          -0.00007
 MJ=  5/2          0.01548          -0.00239           0.03989          -0.00001
 MJ=  7/2          0.00900           0.00900           0.02700          -0.00020

 500 E= 1.0684 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03485           0.00000           0.00000           0.00002
 TOT  GF           4.40517           0.00002           0.00000           0.00215
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.00233           0.00000          -0.00000           0.00002
 SUM               0.30602           0.00000          -0.00000           0.00000
 MJ= -1/2          0.15301          -0.15300           0.00001          -0.87732
 MJ=  1/2          0.15301           0.15300          -0.00001           0.87732

 500 E= 1.0684 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               0.00839          -0.00000          -0.00000          -0.00000
 SUM               1.08025          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17921          -0.17921          -0.17918          -0.15989
 MJ= -1/2          0.36092           0.00084          -0.18086          -0.33440
 MJ=  1/2          0.36092          -0.00084           0.18086           0.33440
 MJ=  3/2          0.17921           0.17921           0.17918           0.15989

 500 E= 1.0684 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               0.01569           0.00000           0.00000           0.00000
 SUM               1.97745           0.00001           0.00000           0.00000
 MJ= -5/2          0.18870          -0.18869          -0.37722          -0.17645
 MJ= -3/2          0.43087          -0.06630          -0.61291          -0.38545
 MJ= -1/2          0.36915           0.12077          -0.24489          -0.13520
 MJ=  1/2          0.36915          -0.12076           0.24489           0.13520
 MJ=  3/2          0.43087           0.06630           0.61291           0.38545
 MJ=  5/2          0.18870           0.18869           0.37723           0.17645

 500 E= 1.0684 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               0.00083           0.00000           0.00000          -0.00000
 SUM               0.10819           0.00000           0.00000          -0.00000
 MJ= -7/2          0.00853          -0.00853          -0.02559           0.00022
 MJ= -5/2          0.01471           0.00223          -0.03788           0.00004
 MJ= -3/2          0.01300          -0.00052          -0.01924           0.00009
 MJ= -1/2          0.01786          -0.00443          -0.00671           0.00005
 MJ=  1/2          0.01786           0.00443           0.00671          -0.00005
 MJ=  3/2          0.01300           0.00052           0.01924          -0.00009
 MJ=  5/2          0.01471          -0.00223           0.03788          -0.00004
 MJ=  7/2          0.00853           0.00853           0.02559          -0.00022

 500 E= 1.0684 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02723           0.00000           0.00000           0.00002
 TOT  GF           3.47191           0.00001           0.00000           0.00229
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.01069           0.00000          -0.00000           0.00003
 SUM               1.43257           0.00000          -0.00000           0.00000
 MJ= -1/2          0.71629          -0.71625           0.00003          -2.67133
 MJ=  1/2          0.71629           0.71625          -0.00003           2.67133

 500 E= 1.0684 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               0.01891          -0.00000           0.00000           0.00000
 SUM               2.45343          -0.00000           0.00000           0.00000
 MJ= -3/2          0.40725          -0.40724          -0.40721          -0.15734
 MJ= -1/2          0.81946           0.00167          -0.41053          -0.32428
 MJ=  1/2          0.81946          -0.00167           0.41053           0.32428
 MJ=  3/2          0.40725           0.40724           0.40721           0.15734

 500 E= 1.0684 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               0.01621          -0.00000          -0.00000           0.00000
 SUM               2.14945          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.19638          -0.19638          -0.39275          -0.00409
 MJ= -3/2          0.48731          -0.09694          -0.68246          -0.01337
 MJ= -1/2          0.39104           0.19115          -0.29108          -0.00591
 MJ=  1/2          0.39104          -0.19115           0.29108           0.00591
 MJ=  3/2          0.48731           0.09694           0.68246           0.01337
 MJ=  5/2          0.19638           0.19638           0.39275           0.00409

 500 E= 1.0684 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               0.00196           0.00000          -0.00000          -0.00000
 SUM               0.25745           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01602          -0.01602          -0.04806           0.00018
 MJ= -5/2          0.04123          -0.00951          -0.09832          -0.00035
 MJ= -3/2          0.03786           0.01282          -0.06320          -0.00045
 MJ= -1/2          0.03361          -0.00839          -0.01261           0.00003
 MJ=  1/2          0.03361           0.00839           0.01261          -0.00003
 MJ=  3/2          0.03786          -0.01282           0.06320           0.00045
 MJ=  5/2          0.04123           0.00951           0.09832           0.00035
 MJ=  7/2          0.01602           0.01602           0.04806          -0.00018

 500 E= 1.0684 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04778           0.00000           0.00000           0.00003
 TOT  GF           6.29290           0.00000          -0.00000           0.00352
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.00268           0.00000          -0.00000           0.00001
 SUM               0.34788           0.00000          -0.00000           0.00000
 MJ= -1/2          0.17394          -0.17393           0.00001          -0.91324
 MJ=  1/2          0.17394           0.17393          -0.00001           0.91324

 500 E= 1.0684 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               0.00863          -0.00000           0.00000           0.00000
 SUM               1.11378          -0.00000           0.00000           0.00000
 MJ= -3/2          0.18461          -0.18461          -0.18458          -0.17464
 MJ= -1/2          0.37228           0.00103          -0.18663          -0.36360
 MJ=  1/2          0.37228          -0.00103           0.18663           0.36361
 MJ=  3/2          0.18461           0.18461           0.18458           0.17464

 500 E= 1.0684 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               0.04144           0.00000           0.00000          -0.00000
 SUM               5.20190           0.00001           0.00000          -0.00000
 MJ= -5/2          0.53828          -0.53826          -1.07620          -0.31628
 MJ= -3/2          0.99964           0.05137          -1.52473          -0.60141
 MJ= -1/2          1.06303          -0.11765          -0.47254          -0.19752
 MJ=  1/2          1.06303           0.11765           0.47254           0.19752
 MJ=  3/2          0.99964          -0.05137           1.52473           0.60141
 MJ=  5/2          0.53828           0.53826           1.07621           0.31628

 500 E= 1.0684 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               0.00224           0.00000          -0.00000          -0.00000
 SUM               0.29381           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01831          -0.01831          -0.05493           0.00010
 MJ= -5/2          0.04702          -0.01072          -0.11219          -0.00058
 MJ= -3/2          0.04311           0.01456          -0.07194          -0.00061
 MJ= -1/2          0.03846          -0.00972          -0.01437          -0.00000
 MJ=  1/2          0.03846           0.00972           0.01437           0.00000
 MJ=  3/2          0.04311          -0.01456           0.07194           0.00061
 MJ=  5/2          0.04702           0.01072           0.11219           0.00058
 MJ=  7/2          0.01831           0.01831           0.05493          -0.00010

 500 E= 1.0684 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05498           0.00000           0.00000           0.00001
 TOT  GF           6.95737           0.00001           0.00000           0.00168
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.00305           0.00000          -0.00000           0.00001
 SUM               0.39846           0.00000          -0.00000           0.00000
 MJ= -1/2          0.19923          -0.19922           0.00001          -1.07074
 MJ=  1/2          0.19923           0.19922          -0.00001           1.07075

 500 E= 1.0684 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               0.00925          -0.00000           0.00000           0.00000
 SUM               1.19423          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19779          -0.19778          -0.19775          -0.17422
 MJ= -1/2          0.39933           0.00126          -0.20027          -0.36479
 MJ=  1/2          0.39933          -0.00127           0.20027           0.36479
 MJ=  3/2          0.19779           0.19778           0.19775           0.17422

 500 E= 1.0684 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               0.02530           0.00000           0.00000           0.00000
 SUM               3.21976           0.00001           0.00000           0.00000
 MJ= -5/2          0.32232          -0.32230          -0.64437          -0.24921
 MJ= -3/2          0.65331          -0.02736          -0.96596          -0.50159
 MJ= -1/2          0.63425           0.04235          -0.33820          -0.16983
 MJ=  1/2          0.63425          -0.04235           0.33819           0.16983
 MJ=  3/2          0.65331           0.02736           0.96596           0.50159
 MJ=  5/2          0.32232           0.32230           0.64437           0.24921

 500 E= 1.0684 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               0.00211           0.00000          -0.00000          -0.00000
 SUM               0.27720           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01732          -0.01732          -0.05197           0.00013
 MJ= -5/2          0.04429          -0.00994          -0.10575          -0.00051
 MJ= -3/2          0.04059           0.01358          -0.06767          -0.00055
 MJ= -1/2          0.03639          -0.00919          -0.01360           0.00001
 MJ=  1/2          0.03639           0.00919           0.01360          -0.00001
 MJ=  3/2          0.04059          -0.01358           0.06767           0.00055
 MJ=  5/2          0.04429           0.00994           0.10575           0.00051
 MJ=  7/2          0.01732           0.01732           0.05197          -0.00013

 500 E= 1.0684 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03972           0.00000           0.00000           0.00001
 TOT  GF           5.08966           0.00000           0.00000           0.00223
 -------------------------------------------------------------------------------

 500 E= 1.0684 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               0.00343           0.00000          -0.00000           0.00012
 SUM               0.44820           0.00000          -0.00000           0.00002
 MJ= -1/2          0.22410          -0.22409           0.00001          -1.24094
 MJ=  1/2          0.22410           0.22409          -0.00001           1.24096

 500 E= 1.0684 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               0.00973           0.00000          -0.00000          -0.00000
 SUM               1.25644           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20794          -0.20794          -0.20791          -0.17366
 MJ= -1/2          0.42028           0.00148          -0.21085          -0.36559
 MJ=  1/2          0.42028          -0.00147           0.21085           0.36558
 MJ=  3/2          0.20794           0.20794           0.20791           0.17366

 500 E= 1.0684 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               0.01898          -0.00000          -0.00000          -0.00000
 SUM               2.43230          -0.00005          -0.00000          -0.00000
 MJ= -5/2          0.23986          -0.23985          -0.47950          -0.22561
 MJ= -3/2          0.50557          -0.04150          -0.73731          -0.46543
 MJ= -1/2          0.47073           0.07173          -0.27114          -0.15966
 MJ=  1/2          0.47073          -0.07175           0.27115           0.15966
 MJ=  3/2          0.50557           0.04148           0.73732           0.46543
 MJ=  5/2          0.23985           0.23984           0.47948           0.22560

 500 E= 1.0684 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               0.00199           0.00000           0.00000          -0.00000
 SUM               0.26131           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01637          -0.01637          -0.04912           0.00015
 MJ= -5/2          0.04169          -0.00922          -0.09961          -0.00044
 MJ= -3/2          0.03820           0.01265          -0.06362          -0.00050
 MJ= -1/2          0.03439          -0.00867          -0.01286           0.00002
 MJ=  1/2          0.03439           0.00867           0.01286          -0.00002
 MJ=  3/2          0.03820          -0.01265           0.06362           0.00050
 MJ=  5/2          0.04169           0.00922           0.09961           0.00044
 MJ=  7/2          0.01637           0.01637           0.04912          -0.00015

 500 E= 1.0684 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03413          -0.00000          -0.00000           0.00012
 TOT  GF           4.39825          -0.00004          -0.00000           0.01652
 -------------------------------------------------------------------------------
 TOT DOS          10.20755
     INT           0.07970           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    206.390 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        206.878 sec
                         WALL       207.068 sec

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

          program stopped regularly via STOP_REGULAR

