 

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


          programm execution  on    15/12/2025    at   12:05:45

          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  2.50774438782917  2.85148787326445
                    2  2.52464905249644  2.87070970724970


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.46782   2.50774    721   2.85149   0.020643544
           2    714   2.48430   2.52465    721   2.87071   0.020652875

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



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

    1    0.000001  -25.999933    0.000000    -43.999856    0.000000    -45.999847   -0.000000
   31    0.000002  -25.999875    0.000000    -43.999733   -0.000000    -45.999715   -0.000000
   61    0.000003  -25.999768    0.000000    -43.999503   -0.000000    -45.999469   -0.000000
   91    0.000006  -25.999568    0.000000    -43.999075    0.000000    -45.999013   -0.000000
  121    0.000012  -25.999198    0.000000    -43.998279   -0.000000    -45.998163   -0.000000
  151    0.000022  -25.998509    0.000000    -43.996798   -0.000000    -45.996582   -0.000000
  181    0.000041  -25.997228    0.000000    -43.994043    0.000000    -45.993640   -0.000000
  211    0.000076  -25.994847    0.000000    -43.988917   -0.000000    -45.988165   -0.000000
  241    0.000142  -25.990421    0.000000    -43.979375   -0.000000    -45.977975   -0.000000
  271    0.000263  -25.982188    0.000000    -43.961612   -0.000000    -45.959000   -0.000000
  301    0.000489  -25.966870    0.000000    -43.928525   -0.000000    -45.923652   -0.000000
  331    0.000909  -25.938349    0.000000    -43.866834   -0.000000    -45.857735   -0.000000
  361    0.001689  -25.885174    0.000000    -43.751644   -0.000000    -45.734635   -0.000000
  391    0.003137  -25.785834    0.000000    -43.536163   -0.000000    -45.504337   -0.000000
  421    0.005827  -25.599791    0.000000    -43.132758   -0.000000    -45.073263   -0.000000
  451    0.010825  -25.251025    0.000000    -42.381489   -0.000000    -44.271236   -0.000000
  481    0.020109  -24.601954    0.000000    -41.014504   -0.000000    -42.815719   -0.000000
  511    0.037354  -23.431112    0.000000    -38.665643   -0.000000    -40.325819   -0.000000
  541    0.069391  -21.470710    0.000000    -34.960744   -0.000000    -36.412233   -0.000000
  571    0.128904  -18.511609    0.000000    -29.627559   -0.000000    -30.799717    0.000000
  601    0.239456  -14.458143    0.000000    -22.851425    0.000000    -23.692284    0.000000
  631    0.444823   -9.619309    0.000000    -15.586519    0.000000    -16.036330    0.000000
  661    0.826321   -5.180661   -0.000000     -8.581292    0.000000     -8.592814    0.000001
  691    1.535006   -1.811521    0.000000     -2.807840    0.000000     -2.659780    0.000001
  721    2.851488    0.070168   -0.000000     -0.135984   -0.000000      0.036732    0.000000
  721    2.851488    0.070168   -0.000000     -0.135984   -0.000000      0.036732    0.000000

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

    1    0.000001  -47.999837    0.000000    -25.999933    0.000000    -43.999856   -0.000000
   31    0.000002  -47.999696    0.000000    -25.999875   -0.000000    -43.999733    0.000000
   61    0.000003  -47.999435    0.000000    -25.999768   -0.000000    -43.999503   -0.000000
   91    0.000006  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074    0.000000
  121    0.000012  -47.998044   -0.000000    -25.999197   -0.000000    -43.998277    0.000000
  151    0.000022  -47.996359   -0.000000    -25.998507   -0.000000    -43.996794    0.000000
  181    0.000041  -47.993225   -0.000000    -25.997224   -0.000000    -43.994034    0.000000
  211    0.000076  -47.987390   -0.000000    -25.994838   -0.000000    -43.988895    0.000000
  241    0.000142  -47.976530   -0.000000    -25.990401   -0.000000    -43.979330    0.000000
  271    0.000263  -47.956305   -0.000000    -25.982146   -0.000000    -43.961518    0.000000
  301    0.000489  -47.918622   -0.000000    -25.966782   -0.000000    -43.928329    0.000000
  331    0.000909  -47.848341   -0.000000    -25.938168   -0.000000    -43.866430    0.000000
  361    0.001689  -47.717073   -0.000000    -25.884803   -0.000000    -43.750819    0.000000
  391    0.003137  -47.471472   -0.000000    -25.785080   -0.000000    -43.534487    0.000000
  421    0.005827  -47.011845   -0.000000    -25.598263   -0.000000    -43.129375    0.000000
  451    0.010825  -46.157538   -0.000000    -25.247949   -0.000000    -42.374773    0.000000
  481    0.020109  -44.611172   -0.000000    -24.595885   -0.000000    -41.001714    0.000000
  511    0.037354  -41.976872   -0.000000    -23.419770   -0.000000    -38.643167    0.000000
  541    0.069391  -37.848714   -0.000000    -21.451591   -0.000000    -34.924766    0.000000
  571    0.128904  -31.947042    0.000000    -18.482636    0.000000    -29.576200    0.000000
  601    0.239456  -24.490095    0.000000    -14.419461    0.000000    -22.788765   -0.000000
  631    0.444823  -16.410150    0.000001     -9.575962   -0.000000    -15.522119    0.000000
  661    0.826321   -8.519290    0.000002     -5.148024   -0.000000     -8.522478    0.000000
  691    1.535006   -2.490400    0.000002     -1.783615    0.000000     -2.767186    0.000000
  721    2.851488    0.203463    0.000001      0.098320    0.000000     -0.108415    0.000000
  721    2.851488    0.203463    0.000001      0.098320    0.000000     -0.108415    0.000000

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

    1    0.000001  -45.999847    0.000000    -47.999837    0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469   -0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998161    0.000000    -47.998042    0.000000
  151    0.000022  -45.996578    0.000000    -47.996354    0.000000
  181    0.000041  -45.993630    0.000000    -47.993214    0.000000
  211    0.000076  -45.988143    0.000000    -47.987366    0.000000
  241    0.000142  -45.977926    0.000000    -47.976478    0.000000
  271    0.000263  -45.958899    0.000000    -47.956196    0.000000
  301    0.000489  -45.923441    0.000000    -47.918396    0.000000
  331    0.000909  -45.857303    0.000000    -47.847877    0.000000
  361    0.001689  -45.733752    0.000000    -47.716125    0.000000
  391    0.003137  -45.502542    0.000000    -47.469547    0.000000
  421    0.005827  -45.069644    0.000000    -47.007965    0.000000
  451    0.010825  -44.264064    0.000000    -46.149864    0.000000
  481    0.020109  -42.802108    0.000000    -44.596663    0.000000
  511    0.037354  -40.302013    0.000000    -41.951594    0.000000
  541    0.069391  -36.374215    0.000000    -37.808392    0.000000
  571    0.128904  -30.745605   -0.000000    -31.889653   -0.000000
  601    0.239456  -23.626422   -0.000000    -24.420028   -0.000000
  631    0.444823  -15.967488   -0.000000    -16.335462   -0.000002
  661    0.826321   -8.529689   -0.000000     -8.450298   -0.000004
  691    1.535006   -2.619332   -0.000001     -2.447571   -0.000005
  721    2.851488    0.063792    0.000000      0.232291   -0.000001
  721    2.851488    0.063792    0.000000      0.232291   -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 2.8515  1   4                     1    1   1
                                               1 Al     3 0.33
                                               2 Ti     4 0.18
                                               3 V      5 0.23
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8707  1   4                     2    1   2
                                               5 Al     3 0.17
                                               6 Ti     4 0.32
                                               7 V      5 0.27
                                               8 Cr     6 0.24
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.5077  2.8515   1  0.325   1
     2  Ti_1    4   4  18   1   2.5077  2.8515   1  0.183   1
     3  V_1     4   5  18   1   2.5077  2.8515   1  0.234   1
     4  Cr_1    4   6  18   1   2.5077  2.8515   1  0.258   1
     5  Al_2    4   3  10   2   2.5246  2.8707   1  0.175   2
     6  Ti_2    4   4  18   2   2.5246  2.8707   1  0.317   2
     7  V_2     4   5  18   2   2.5246  2.8707   1  0.266   2
     8  Cr_2    4   6  18   2   2.5246  2.8707   1  0.242   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     :   -0.036976
          E_max     :    1.065504
          Im(E)     :    0.010000
          E_Fermi   :    0.698011
  

 *******************************************************************************
                                   <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_eta0.3.pot_new
          DOS       :  (10) AlTiVCr_eta0.3_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    -109.39302089    -0.99720450    -0.00000001
                -0.00000001  -109.39302090
   1   1s1/2  1/2  -1   1    -109.39302089     0.99720450     0.00000001
                 0.00000001  -109.39302088     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75482971    -0.99962120    -0.00000001
                -0.00000001    -6.75482972
   1   2s1/2  1/2  -1   1      -6.75482971     0.99962120     0.00000001
                 0.00000001    -6.75482970     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96563625    -0.99958036    -0.00000001
                -0.00000001    -3.96563626
   1   2p3/2 -1/2  -2   1      -3.96563625    -0.33319345    -0.00000000    -0.00000001
                -0.00000000    -3.96563625
                 0.00000000    -3.96563625
            ******************************
   1   2p1/2 -1/2   1   1      -3.99796783     0.33298183     0.00000000    -0.00000001
                 0.00000000    -3.99796783
                -0.00000000    -3.99796783
                -0.00000000    -3.99796783
   1   2p3/2  1/2  -2   1      -3.96563625     0.33319345     0.00000000    -0.00000001
                 0.00000000    -3.96563624
                 0.00000000    -3.96563624
                -0.00000000    -3.96563624
   1   2p1/2  1/2   1   1      -3.99796783    -0.33298183    -0.00000000    -0.00000001
                -0.00000000    -3.99796784
                -0.00000000    -3.99796784
                 0.00000000    -3.99796784
   1   2p3/2  3/2  -2   1      -3.96563625     0.99958036     0.00000001
                 0.00000001    -3.96563623     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    -109.39302090      -345272.575    -0.997
   1   1s1/2  1/2  -1   1    -109.39302088       345272.575     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75482972       -23341.049    -1.000
   1   2s1/2  1/2  -1   1      -6.75482970        23341.049     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96563626        -3544.822    -1.000
   1   2p3/2 -1/2  -2   3      -3.96563625        -1181.608    -0.333
   1   2p1/2 -1/2   1   6      -3.99796783        -6006.773     0.333
   1   2p3/2  1/2  -2   2      -3.96563624         1181.607     0.333
   1   2p1/2  1/2   1   2      -3.99796784         6006.775    -0.333
   1   2p3/2  3/2  -2   1      -3.96563623         3544.822     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   2   1s1/2 -1/2  -1   1    -355.63128994    -0.99175392     0.00000000
                 0.00000000  -355.63128993
   2   1s1/2  1/2  -1   1    -355.63128994     0.99175392    -0.00000000
                -0.00000000  -355.63128994     0.00000000
   2   2s1/2 -1/2  -1   1     -38.14244927    -0.99856830    -0.00000008
                -0.00000008   -38.14244935
   2   2s1/2  1/2  -1   1     -38.14244927     0.99856830     0.00000008
                 0.00000008   -38.14244919     0.00000000
   2   2p3/2 -3/2  -2   1     -31.27524036    -0.99832685    -0.00000006
                -0.00000006   -31.27524042
   2   2p3/2 -1/2  -2   1     -31.27524036    -0.33277562    -0.00000002    -0.00000006
                -0.00000002   -31.27524038
                 0.00000000   -31.27524038
            ******************************
   2   2p1/2 -1/2   1   1     -31.69823777     0.33192416     0.00000002    -0.00000006
                 0.00000002   -31.69823775
                -0.00000000   -31.69823775
                -0.00000000   -31.69823775
   2   2p3/2  1/2  -2   1     -31.27524036     0.33277562     0.00000002    -0.00000006
                 0.00000002   -31.27524034
                 0.00000000   -31.27524034
                -0.00000000   -31.27524034
   2   2p1/2  1/2   1   1     -31.69823777    -0.33192416    -0.00000002    -0.00000006
                -0.00000002   -31.69823779
                -0.00000000   -31.69823779
                 0.00000000   -31.69823779
   2   2p3/2  3/2  -2   1     -31.27524036     0.99832685     0.00000006
                 0.00000006   -31.27524030     0.00000000
   2   3s1/2 -1/2  -1   1      -3.37812930    -0.99970419    -0.00000023
                -0.00000023    -3.37812953
   2   3s1/2  1/2  -1   1      -3.37812930     0.99970419     0.00000023
                 0.00000023    -3.37812908     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64561208    -0.99970093    -0.00000022
                -0.00000022    -1.64561230
   2   3p3/2 -1/2  -2   1      -1.64561208    -0.33323364    -0.00000007    -0.00000021
                -0.00000007    -1.64561215
                 0.00000000    -1.64561215
            ******************************
   2   3p1/2 -1/2   1   1      -1.69375940     0.33308060     0.00000007    -0.00000021
                 0.00000007    -1.69375933
                -0.00000000    -1.69375933
                -0.00000000    -1.69375933
   2   3p3/2  1/2  -2   1      -1.64561208     0.33323364     0.00000007    -0.00000021
                 0.00000007    -1.64561200
                 0.00000000    -1.64561200
                -0.00000000    -1.64561200
   2   3p1/2  1/2   1   1      -1.69375940    -0.33308060    -0.00000007    -0.00000021
                -0.00000007    -1.69375947
                -0.00000000    -1.69375947
                 0.00000000    -1.69375947
   2   3p3/2  3/2  -2   1      -1.64561208     0.99970093     0.00000022
                 0.00000022    -1.64561186     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    -355.63128993     -1761355.008    -0.992
   2   1s1/2  1/2  -1   1    -355.63128994      1761355.008     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.14244935      -154129.518    -0.999
   2   2s1/2  1/2  -1   1     -38.14244919       154129.519     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27524042       -25846.296    -0.998
   2   2p3/2 -1/2  -2   3     -31.27524038        -8615.434    -0.333
   2   2p1/2 -1/2   1   6     -31.69823775       -45067.795     0.332
   2   2p3/2  1/2  -2   2     -31.27524034         8615.430     0.333
   2   2p1/2  1/2   1   2     -31.69823779        45067.799    -0.332
   2   2p3/2  3/2  -2   1     -31.27524030        25846.296     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37812953       -21231.836    -1.000
   2   3s1/2  1/2  -1   2      -3.37812908        21231.836     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64561230        -2968.833    -1.000
   2   3p3/2 -1/2  -2   3      -1.64561215         -989.619    -0.333
   2   3p1/2 -1/2   1   5      -1.69375933        -5191.312     0.333
   2   3p3/2  1/2  -2   2      -1.64561200          989.603     0.333
   2   3p1/2  1/2   1   2      -1.69375947         5191.327    -0.333
   2   3p3/2  3/2  -2   2      -1.64561186         2968.833     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.03894713    -0.99096564    -0.00000000
                -0.00000000  -392.03894713
   3   1s1/2  1/2  -1   1    -392.03894713     0.99096564     0.00000000
                 0.00000000  -392.03894713     0.00000000
   3   2s1/2 -1/2  -1   1     -42.99444446    -0.99840671    -0.00000038
                -0.00000038   -42.99444484
   3   2s1/2  1/2  -1   1     -42.99444446     0.99840671     0.00000038
                 0.00000038   -42.99444408     0.00000000
   3   2p3/2 -3/2  -2   1     -35.59848968    -0.99813538    -0.00000030
                -0.00000030   -35.59848997
   3   2p3/2 -1/2  -2   1     -35.59848968    -0.33271179    -0.00000010    -0.00000028
                -0.00000010   -35.59848977
                 0.00000000   -35.59848977
            ******************************
   3   2p1/2 -1/2   1   1     -36.11878125     0.33176164     0.00000010    -0.00000028
                 0.00000010   -36.11878115
                -0.00000000   -36.11878115
                -0.00000000   -36.11878115
   3   2p3/2  1/2  -2   1     -35.59848968     0.33271179     0.00000010    -0.00000028
                 0.00000010   -35.59848958
                 0.00000000   -35.59848958
                -0.00000000   -35.59848958
   3   2p1/2  1/2   1   1     -36.11878125    -0.33176164    -0.00000010    -0.00000028
                -0.00000010   -36.11878135
                -0.00000000   -36.11878135
                 0.00000000   -36.11878135
   3   2p3/2  3/2  -2   1     -35.59848968     0.99813538     0.00000030
                 0.00000030   -35.59848938     0.00000000
   3   3s1/2 -1/2  -1   1      -3.94020305    -0.99966316    -0.00000098
                -0.00000098    -3.94020403
   3   3s1/2  1/2  -1   1      -3.94020305     0.99966316     0.00000098
                 0.00000098    -3.94020207     0.00000000
   3   3p3/2 -3/2  -2   1      -2.02225258    -0.99965517    -0.00000096
                -0.00000096    -2.02225354
   3   3p3/2 -1/2  -2   1      -2.02225258    -0.33321839    -0.00000032    -0.00000091
                -0.00000032    -2.02225290
                 0.00000000    -2.02225290
            ******************************
   3   3p1/2 -1/2   1   1      -2.08371976     0.33304178     0.00000032    -0.00000091
                 0.00000032    -2.08371944
                -0.00000000    -2.08371944
                -0.00000000    -2.08371944
   3   3p3/2  1/2  -2   1      -2.02225258     0.33321839     0.00000032    -0.00000091
                 0.00000032    -2.02225226
                 0.00000000    -2.02225226
                -0.00000000    -2.02225226
   3   3p1/2  1/2   1   1      -2.08371976    -0.33304178    -0.00000032    -0.00000091
                -0.00000032    -2.08372008
                -0.00000000    -2.08372008
                 0.00000000    -2.08372008
   3   3p3/2  3/2  -2   1      -2.02225258     0.99965517     0.00000096
                 0.00000096    -2.02225162     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    -392.03894713     -2023733.408    -0.991
   3   1s1/2  1/2  -1   1    -392.03894713      2023733.409     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99444484      -180157.963    -0.998
   3   2s1/2  1/2  -1   2     -42.99444408       180157.967     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.59848997       -30276.068    -0.998
   3   2p3/2 -1/2  -2   3     -35.59848978       -10092.033    -0.333
   3   2p1/2 -1/2   1   5     -36.11878115       -53013.415     0.332
   3   2p3/2  1/2  -2   2     -35.59848958        10092.013     0.333
   3   2p1/2  1/2   1   2     -36.11878134        53013.433    -0.332
   3   2p3/2  3/2  -2   1     -35.59848938        30276.069     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94020403       -25395.420    -1.000
   3   3s1/2  1/2  -1   2      -3.94020207        25395.419     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.02225354        -3601.038    -1.000
   3   3p3/2 -1/2  -2   3      -2.02225290        -1200.378    -0.333
   3   3p1/2 -1/2   1   5      -2.08371944        -6325.162     0.333
   3   3p3/2  1/2  -2   2      -2.02225226         1200.314     0.333
   3   3p1/2  1/2   1   2      -2.08372008         6325.226    -0.333
   3   3p3/2  3/2  -2   2      -2.02225162         3601.038     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    -430.20889241    -0.99014032    -0.00000000
                -0.00000000  -430.20889241
   4   1s1/2  1/2  -1   1    -430.20889241     0.99014032     0.00000000
                 0.00000000  -430.20889241     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05393146    -0.99823631    -0.00000083
                -0.00000083   -48.05393229
   4   2s1/2  1/2  -1   1     -48.05393146     0.99823631     0.00000083
                 0.00000083   -48.05393063     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10858359    -0.99793364    -0.00000065
                -0.00000065   -40.10858424
   4   2p3/2 -1/2  -2   1     -40.10858359    -0.33264455    -0.00000022    -0.00000060
                -0.00000022   -40.10858381
                 0.00000000   -40.10858381
            ******************************
   4   2p1/2 -1/2   1   1     -40.74217833     0.33159014     0.00000021    -0.00000060
                 0.00000021   -40.74217811
                -0.00000000   -40.74217811
                -0.00000000   -40.74217811
   4   2p3/2  1/2  -2   1     -40.10858359     0.33264455     0.00000022    -0.00000060
                 0.00000022   -40.10858338
                 0.00000000   -40.10858338
                -0.00000000   -40.10858338
   4   2p1/2  1/2   1   1     -40.74217833    -0.33159014    -0.00000021    -0.00000060
                -0.00000021   -40.74217854
                -0.00000000   -40.74217854
                 0.00000000   -40.74217854
   4   2p3/2  3/2  -2   1     -40.10858359     0.99793364     0.00000065
                 0.00000065   -40.10858295    -0.00000000
   4   3s1/2 -1/2  -1   1      -4.49308516    -0.99962128    -0.00000197
                -0.00000197    -4.49308713
   4   3s1/2  1/2  -1   1      -4.49308516     0.99962128     0.00000197
                 0.00000197    -4.49308319     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38589593    -0.99960894    -0.00000193
                -0.00000193    -2.38589785
   4   3p3/2 -1/2  -2   1      -2.38589593    -0.33320298    -0.00000064    -0.00000182
                -0.00000064    -2.38589657
                 0.00000000    -2.38589657
            ******************************
   4   3p1/2 -1/2   1   1      -2.46262517     0.33300236     0.00000064    -0.00000182
                 0.00000064    -2.46262452
                -0.00000000    -2.46262452
                -0.00000000    -2.46262452
   4   3p3/2  1/2  -2   1      -2.38589593     0.33320298     0.00000064    -0.00000182
                 0.00000064    -2.38589528
                 0.00000000    -2.38589528
                -0.00000000    -2.38589528
   4   3p1/2  1/2   1   1      -2.46262517    -0.33300236    -0.00000064    -0.00000182
                -0.00000064    -2.46262581
                -0.00000000    -2.46262581
                 0.00000000    -2.46262581
   4   3p3/2  3/2  -2   1      -2.38589593     0.99960894     0.00000193
                 0.00000193    -2.38589400     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    -430.20889241     -2312160.332    -0.990
   4   1s1/2  1/2  -1   1    -430.20889241      2312160.333     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.05393229      -209109.497    -0.998
   4   2s1/2  1/2  -1   2     -48.05393063       209109.506     0.998
                                                      0.009    -0.000

   4   2p3/2 -3/2  -2   9     -40.10858424       -35186.627    -0.998
   4   2p3/2 -1/2  -2   3     -40.10858381       -11728.896    -0.333
   4   2p1/2 -1/2   1   5     -40.74217811       -61883.246     0.332
   4   2p3/2  1/2  -2   2     -40.10858338        11728.856     0.333
   4   2p1/2  1/2   1   2     -40.74217854        61883.285    -0.332
   4   2p3/2  3/2  -2   2     -40.10858294        35186.629     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49308713       -29943.393    -1.000
   4   3s1/2  1/2  -1   2      -4.49308319        29943.389     1.000
                                                     -0.004     0.000

   4   3p3/2 -3/2  -2  14      -2.38589785        -4285.358    -1.000
   4   3p3/2 -1/2  -2   3      -2.38589657        -1428.513    -0.333
   4   3p1/2 -1/2   1   5      -2.46262452        -7563.862     0.333
   4   3p3/2  1/2  -2   2      -2.38589529         1428.392     0.333
   4   3p1/2  1/2   1   2      -2.46262581         7563.984    -0.333
   4   3p3/2  3/2  -2   2      -2.38589400         4285.357     1.000
                                                     -0.000     0.000

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


          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    -109.40277739    -0.99720448    -0.00000000
                -0.00000000  -109.40277739
   5   1s1/2  1/2  -1   1    -109.40277739     0.99720448     0.00000000
                 0.00000000  -109.40277739     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76206151    -0.99962111     0.00000000
                 0.00000000    -6.76206151
   5   2s1/2  1/2  -1   1      -6.76206151     0.99962111    -0.00000000
                -0.00000000    -6.76206151     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97293980    -0.99958022    -0.00000000
                -0.00000000    -3.97293980
   5   2p3/2 -1/2  -2   1      -3.97293980    -0.33319341    -0.00000000    -0.00000000
                -0.00000000    -3.97293980
                 0.00000000    -3.97293980
            ******************************
   5   2p1/2 -1/2   1   1      -4.00528391     0.33298172     0.00000000    -0.00000000
                 0.00000000    -4.00528391
                -0.00000000    -4.00528391
                -0.00000000    -4.00528391
   5   2p3/2  1/2  -2   1      -3.97293980     0.33319341     0.00000000    -0.00000000
                 0.00000000    -3.97293980
                 0.00000000    -3.97293980
                -0.00000000    -3.97293980
   5   2p1/2  1/2   1   1      -4.00528391    -0.33298172    -0.00000000    -0.00000000
                -0.00000000    -4.00528391
                -0.00000000    -4.00528391
                 0.00000000    -4.00528391
   5   2p3/2  3/2  -2   1      -3.97293980     0.99958022     0.00000000
                 0.00000000    -3.97293980    -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    -109.40277739      -345274.060    -0.997
   5   1s1/2  1/2  -1   1    -109.40277739       345274.061     0.997
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1  12      -6.76206151       -23346.381    -1.000
   5   2s1/2  1/2  -1   1      -6.76206151        23346.381     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97293980        -3546.099    -1.000
   5   2p3/2 -1/2  -2   1      -3.97293980        -1182.033    -0.333
   5   2p1/2 -1/2   1   4      -4.00528391        -6008.914     0.333
   5   2p3/2  1/2  -2   1      -3.97293980         1182.033     0.333
   5   2p1/2  1/2   1   1      -4.00528391         6008.914    -0.333
   5   2p3/2  3/2  -2   1      -3.97293980         3546.099     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:  0.00000015

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.64118940    -0.99175392    -0.00000000
                -0.00000000  -355.64118941
   6   1s1/2  1/2  -1   1    -355.64118940     0.99175392     0.00000000
                 0.00000000  -355.64118940     0.00000000
   6   2s1/2 -1/2  -1   1     -38.15322497    -0.99856831    -0.00000000
                -0.00000000   -38.15322498
   6   2s1/2  1/2  -1   1     -38.15322497     0.99856831     0.00000000
                 0.00000000   -38.15322497     0.00000000
   6   2p3/2 -3/2  -2   1     -31.28592453    -0.99832686    -0.00000000
                -0.00000000   -31.28592453
   6   2p3/2 -1/2  -2   1     -31.28592453    -0.33277562    -0.00000000    -0.00000000
                -0.00000000   -31.28592453
                 0.00000000   -31.28592453
            ******************************
   6   2p1/2 -1/2   1   1     -31.70891734     0.33192416     0.00000000    -0.00000000
                 0.00000000   -31.70891734
                -0.00000000   -31.70891734
                -0.00000000   -31.70891734
   6   2p3/2  1/2  -2   1     -31.28592453     0.33277562     0.00000000    -0.00000000
                 0.00000000   -31.28592453
                 0.00000000   -31.28592453
                -0.00000000   -31.28592453
   6   2p1/2  1/2   1   1     -31.70891734    -0.33192416    -0.00000000    -0.00000000
                -0.00000000   -31.70891734
                -0.00000000   -31.70891734
                 0.00000000   -31.70891734
   6   2p3/2  3/2  -2   1     -31.28592453     0.99832686     0.00000000
                 0.00000000   -31.28592453    -0.00000000
   6   3s1/2 -1/2  -1   1      -3.38626809    -0.99970398    -0.00000005
                -0.00000005    -3.38626814
   6   3s1/2  1/2  -1   1      -3.38626809     0.99970398     0.00000005
                 0.00000005    -3.38626804     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65300072    -0.99970058    -0.00000005
                -0.00000005    -1.65300078
   6   3p3/2 -1/2  -2   1      -1.65300072    -0.33323353    -0.00000002    -0.00000005
                -0.00000002    -1.65300074
                 0.00000000    -1.65300074
            ******************************
   6   3p1/2 -1/2   1   1      -1.70121602     0.33308033     0.00000002    -0.00000005
                 0.00000002    -1.70121601
                -0.00000000    -1.70121601
                -0.00000000    -1.70121601
   6   3p3/2  1/2  -2   1      -1.65300072     0.33323353     0.00000002    -0.00000005
                 0.00000002    -1.65300071
                 0.00000000    -1.65300071
                -0.00000000    -1.65300071
   6   3p1/2  1/2   1   1      -1.70121602    -0.33308033    -0.00000002    -0.00000005
                -0.00000002    -1.70121604
                -0.00000000    -1.70121604
                 0.00000000    -1.70121604
   6   3p3/2  3/2  -2   1      -1.65300072     0.99970058     0.00000005
                 0.00000005    -1.65300067    -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    -355.64118941     -1761354.298    -0.992
   6   1s1/2  1/2  -1   1    -355.64118940      1761354.298     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15322498      -154129.080    -0.999
   6   2s1/2  1/2  -1   1     -38.15322497       154129.080     0.999
                                                      0.000    -0.000

   6   2p3/2 -3/2  -2  10     -31.28592453       -25846.067    -0.998
   6   2p3/2 -1/2  -2   1     -31.28592453        -8615.356    -0.333
   6   2p1/2 -1/2   1   4     -31.70891734       -45067.387     0.332
   6   2p3/2  1/2  -2   1     -31.28592453         8615.356     0.333
   6   2p1/2  1/2   1   1     -31.70891734        45067.387    -0.332
   6   2p3/2  3/2  -2   1     -31.28592453        25846.067     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38626814       -21246.356    -1.000
   6   3s1/2  1/2  -1   2      -3.38626804        21246.356     1.000
                                                     -0.000     0.000

   6   3p3/2 -3/2  -2  14      -1.65300078        -2972.170    -1.000
   6   3p3/2 -1/2  -2   2      -1.65300074         -990.723    -0.333
   6   3p1/2 -1/2   1   4      -1.70121601        -5197.009     0.333
   6   3p3/2  1/2  -2   2      -1.65300071          990.723     0.333
   6   3p1/2  1/2   1   2      -1.70121604         5197.009    -0.333
   6   3p3/2  3/2  -2   2      -1.65300067         2972.170     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:  0.00000026

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.04853883    -0.99096564    -0.00000000
                -0.00000000  -392.04853883
   7   1s1/2  1/2  -1   1    -392.04853883     0.99096564     0.00000000
                 0.00000000  -392.04853883     0.00000000
   7   2s1/2 -1/2  -1   1     -43.00430174    -0.99840671     0.00000016
                 0.00000016   -43.00430158
   7   2s1/2  1/2  -1   1     -43.00430174     0.99840671    -0.00000016
                -0.00000016   -43.00430190     0.00000000
   7   2p3/2 -3/2  -2   1     -35.60831399    -0.99813538     0.00000013
                 0.00000013   -35.60831386
   7   2p3/2 -1/2  -2   1     -35.60831399    -0.33271179     0.00000004     0.00000012
                 0.00000004   -35.60831395
                 0.00000000   -35.60831395
            ******************************
   7   2p1/2 -1/2   1   1     -36.12860428     0.33176164    -0.00000004     0.00000012
                -0.00000004   -36.12860432
                -0.00000000   -36.12860432
                 0.00000000   -36.12860432
   7   2p3/2  1/2  -2   1     -35.60831399     0.33271179    -0.00000004     0.00000012
                -0.00000004   -35.60831403
                 0.00000000   -35.60831403
                 0.00000000   -35.60831403
   7   2p1/2  1/2   1   1     -36.12860428    -0.33176164     0.00000004     0.00000012
                 0.00000004   -36.12860424
                -0.00000000   -36.12860424
                -0.00000000   -36.12860424
   7   2p3/2  3/2  -2   1     -35.60831399     0.99813538    -0.00000013
                -0.00000013   -35.60831411     0.00000000
   7   3s1/2 -1/2  -1   1      -3.94830170    -0.99966300     0.00000041
                 0.00000041    -3.94830129
   7   3s1/2  1/2  -1   1      -3.94830170     0.99966300    -0.00000041
                -0.00000041    -3.94830211     0.00000000
   7   3p3/2 -3/2  -2   1      -2.02982541    -0.99965490     0.00000040
                 0.00000040    -2.02982501
   7   3p3/2 -1/2  -2   1      -2.02982541    -0.33321830     0.00000013     0.00000038
                 0.00000013    -2.02982528
                 0.00000000    -2.02982528
            ******************************
   7   3p1/2 -1/2   1   1      -2.09134768     0.33304157    -0.00000013     0.00000038
                -0.00000013    -2.09134781
                -0.00000000    -2.09134781
                 0.00000000    -2.09134781
   7   3p3/2  1/2  -2   1      -2.02982541     0.33321830    -0.00000013     0.00000038
                -0.00000013    -2.02982554
                 0.00000000    -2.02982554
                 0.00000000    -2.02982554
   7   3p1/2  1/2   1   1      -2.09134768    -0.33304157     0.00000013     0.00000038
                 0.00000013    -2.09134754
                -0.00000000    -2.09134754
                -0.00000000    -2.09134754
   7   3p3/2  3/2  -2   1      -2.02982541     0.99965490    -0.00000040
                -0.00000040    -2.02982581     0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -392.04853883     -2023733.507    -0.991
   7   1s1/2  1/2  -1   1    -392.04853883      2023733.507     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00430158      -180158.018    -0.998
   7   2s1/2  1/2  -1   2     -43.00430190       180158.017     0.998
                                                     -0.002     0.000

   7   2p3/2 -3/2  -2   9     -35.60831386       -30276.012    -0.998
   7   2p3/2 -1/2  -2   3     -35.60831395       -10092.000    -0.333
   7   2p1/2 -1/2   1   5     -36.12860432       -53013.322     0.332
   7   2p3/2  1/2  -2   2     -35.60831403        10092.008     0.333
   7   2p1/2  1/2   1   2     -36.12860424        53013.314    -0.332
   7   2p3/2  3/2  -2   1     -35.60831411        30276.012     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94830129       -25406.498    -1.000
   7   3s1/2  1/2  -1   2      -3.94830211        25406.499     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02982501        -3603.728    -1.000
   7   3p3/2 -1/2  -2   3      -2.02982528        -1201.229    -0.333
   7   3p1/2 -1/2   1   5      -2.09134781        -6329.783     0.333
   7   3p3/2  1/2  -2   2      -2.02982554         1201.256     0.333
   7   3p1/2  1/2   1   2      -2.09134754         6329.757    -0.333
   7   3p3/2  3/2  -2   2      -2.02982581         3603.728     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.21523561    -0.99014032     0.00000001
                 0.00000001  -430.21523560
   8   1s1/2  1/2  -1   1    -430.21523561     0.99014032    -0.00000001
                -0.00000001  -430.21523562     0.00000000
   8   2s1/2 -1/2  -1   1     -48.05992039    -0.99823630     0.00000192
                 0.00000192   -48.05991847
   8   2s1/2  1/2  -1   1     -48.05992039     0.99823630    -0.00000192
                -0.00000192   -48.05992230     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11459682    -0.99793364     0.00000150
                 0.00000150   -40.11459532
   8   2p3/2 -1/2  -2   1     -40.11459682    -0.33264455     0.00000050     0.00000140
                 0.00000050   -40.11459632
                 0.00000000   -40.11459632
            ******************************
   8   2p1/2 -1/2   1   1     -40.74819416     0.33159013    -0.00000049     0.00000140
                -0.00000049   -40.74819464
                -0.00000000   -40.74819464
                 0.00000000   -40.74819464
   8   2p3/2  1/2  -2   1     -40.11459682     0.33264455    -0.00000050     0.00000140
                -0.00000050   -40.11459732
                 0.00000000   -40.11459732
                 0.00000000   -40.11459732
   8   2p1/2  1/2   1   1     -40.74819416    -0.33159013     0.00000049     0.00000140
                 0.00000049   -40.74819367
                -0.00000000   -40.74819367
                -0.00000000   -40.74819367
   8   2p3/2  3/2  -2   1     -40.11459682     0.99793364    -0.00000150
                -0.00000150   -40.11459832     0.00000000
   8   3s1/2 -1/2  -1   1      -4.49834983    -0.99962120     0.00000447
                 0.00000447    -4.49834536
   8   3s1/2  1/2  -1   1      -4.49834983     0.99962120    -0.00000447
                -0.00000447    -4.49835430     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39086252    -0.99960878     0.00000434
                 0.00000434    -2.39085818
   8   3p3/2 -1/2  -2   1      -2.39086252    -0.33320293     0.00000145     0.00000410
                 0.00000145    -2.39086107
                 0.00000000    -2.39086107
            ******************************
   8   3p1/2 -1/2   1   1      -2.46762597     0.33300224    -0.00000145     0.00000410
                -0.00000145    -2.46762743
                -0.00000000    -2.46762743
                 0.00000000    -2.46762743
   8   3p3/2  1/2  -2   1      -2.39086252     0.33320293    -0.00000145     0.00000410
                -0.00000145    -2.39086397
                 0.00000000    -2.39086397
                 0.00000000    -2.39086397
   8   3p1/2  1/2   1   1      -2.46762597    -0.33300224     0.00000145     0.00000410
                 0.00000145    -2.46762452
                -0.00000000    -2.46762452
                -0.00000000    -2.46762452
   8   3p3/2  3/2  -2   1      -2.39086252     0.99960878    -0.00000434
                -0.00000434    -2.39086686     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    -430.21523560     -2312161.434    -0.990
   8   1s1/2  1/2  -1   1    -430.21523562      2312161.434     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05991847      -209110.024    -0.998
   8   2s1/2  1/2  -1   2     -48.05992230       209110.003     0.998
                                                     -0.021     0.000

   8   2p3/2 -3/2  -2   9     -40.11459532       -35186.754    -0.998
   8   2p3/2 -1/2  -2   3     -40.11459632       -11728.871    -0.333
   8   2p1/2 -1/2   1   5     -40.74819464       -61883.529     0.332
   8   2p3/2  1/2  -2   7     -40.11459732        11728.964     0.333
   8   2p1/2  1/2   1   2     -40.74819366        61883.440    -0.332
   8   2p3/2  3/2  -2   2     -40.11459832        35186.751     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49834536       -29949.334    -1.000
   8   3s1/2  1/2  -1   3      -4.49835430        29949.344     1.000
                                                      0.010    -0.000

   8   3p3/2 -3/2  -2  14      -2.39085818        -4286.932    -1.000
   8   3p3/2 -1/2  -2   3      -2.39086107        -1428.841    -0.333
   8   3p1/2 -1/2   1   5      -2.46762743        -7566.723     0.333
   8   3p3/2  1/2  -2   3      -2.39086397         1429.114     0.333
   8   3p1/2  1/2   1   3      -2.46762452         7566.448    -0.333
   8   3p3/2  3/2  -2   3      -2.39086686         4286.934     1.000
                                                     -0.000    -0.000

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


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


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


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

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


 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

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

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

     NO thermal lattice vibrations NOR spin fluctuations to deal with

     setting of parameters and array dimensions

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


 497 E= 1.0589 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01124           0.00000          -0.00000           0.00001
 TOT  GF           5.08618           0.00001          -0.00000           0.00420
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01668           0.00000           0.00000           0.00001
 TOT  GF           7.54762           0.00001           0.00000           0.00338
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01112           0.00000           0.00000           0.00001
 TOT  GF           5.03282           0.00002           0.00000           0.00271
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00898           0.00000           0.00000           0.00000
 TOT  GF           4.06429           0.00002           0.00000           0.00118
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01224          -0.00000           0.00000          -0.00000
 TOT  GF           5.53965          -0.00000           0.00000          -0.00162
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01689           0.00000          -0.00000          -0.00000
 TOT  GF           7.64363           0.00000          -0.00000          -0.00204
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01170          -0.00000          -0.00000          -0.00000
 TOT  GF           5.29430          -0.00001          -0.00000          -0.00146
 -------------------------------------------------------------------------------

 497 E= 1.0589 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00971          -0.00000          -0.00000           0.00001
 TOT  GF           4.39478          -0.00004          -0.00000           0.00635
 ===============================================================================

 498 E= 1.0611 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02257           0.00000          -0.00000           0.00002
 TOT  GF           5.12726           0.00001          -0.00000           0.00391
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03311           0.00000           0.00000           0.00001
 TOT  GF           7.43737           0.00001           0.00000           0.00336
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02215           0.00000           0.00000           0.00001
 TOT  GF           4.99189           0.00002           0.00000           0.00266
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01792           0.00000           0.00000           0.00001
 TOT  GF           4.04691           0.00002           0.00000           0.00109
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02457          -0.00000           0.00000          -0.00001
 TOT  GF           5.58147          -0.00000           0.00000          -0.00158
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03356           0.00000          -0.00000          -0.00001
 TOT  GF           7.54823           0.00000          -0.00000          -0.00199
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02332          -0.00000          -0.00000          -0.00001
 TOT  GF           5.26098          -0.00001          -0.00000          -0.00139
 -------------------------------------------------------------------------------

 498 E= 1.0611 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01939          -0.00000          -0.00000           0.00003
 TOT  GF           4.38178          -0.00004          -0.00000           0.00657
 ===============================================================================

 499 E= 1.0633 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03398           0.00000          -0.00000           0.00003
 TOT  GF           5.16849           0.00001          -0.00000           0.00362
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04931           0.00000           0.00000           0.00002
 TOT  GF           7.33165           0.00001           0.00000           0.00335
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03309           0.00000           0.00000           0.00002
 TOT  GF           4.95291           0.00002           0.00000           0.00262
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02683           0.00000           0.00000           0.00001
 TOT  GF           4.03071           0.00002           0.00000           0.00100
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03700          -0.00000           0.00000          -0.00001
 TOT  GF           5.62350          -0.00000           0.00000          -0.00155
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05004           0.00000          -0.00000          -0.00001
 TOT  GF           7.45708           0.00000          -0.00000          -0.00194
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03487          -0.00000          -0.00000          -0.00001
 TOT  GF           5.22953          -0.00001          -0.00000          -0.00133
 -------------------------------------------------------------------------------

 499 E= 1.0633 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02905          -0.00000          -0.00000           0.00004
 TOT  GF           4.36998          -0.00004          -0.00000           0.00680
 ===============================================================================

 500 E= 1.0655 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               0.01032           0.00000          -0.00000           0.00003
 SUM               1.36839           0.00000          -0.00000           0.00000
 MJ= -1/2          0.68419          -0.68416           0.00003          -2.54716
 MJ=  1/2          0.68419           0.68416          -0.00003           2.54716

 500 E= 1.0655 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               0.01764           0.00000          -0.00000          -0.00000
 SUM               2.29460           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.38103          -0.38103          -0.38099          -0.14971
 MJ= -1/2          0.76626           0.00141          -0.38381          -0.30844
 MJ=  1/2          0.76626          -0.00141           0.38380           0.30844
 MJ=  3/2          0.38103           0.38103           0.38099           0.14971

 500 E= 1.0655 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               0.01056           0.00000          -0.00000          -0.00000
 SUM               1.38823           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.13030          -0.13030          -0.26059          -0.00273
 MJ= -3/2          0.30457          -0.04586          -0.43390          -0.00879
 MJ= -1/2          0.25925           0.08959          -0.17441          -0.00364
 MJ=  1/2          0.25925          -0.08958           0.17441           0.00364
 MJ=  3/2          0.30457           0.04586           0.43390           0.00879
 MJ=  5/2          0.13030           0.13030           0.26059           0.00273

 500 E= 1.0655 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               0.00121           0.00000           0.00000          -0.00000
 SUM               0.15858           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01151          -0.01151          -0.03453           0.00022
 MJ= -5/2          0.02292          -0.00009          -0.05726          -0.00008
 MJ= -3/2          0.02088           0.00217          -0.03241          -0.00005
 MJ= -1/2          0.02397          -0.00529          -0.00934           0.00004
 MJ=  1/2          0.02397           0.00529           0.00934          -0.00004
 MJ=  3/2          0.02088          -0.00217           0.03241           0.00005
 MJ=  5/2          0.02292           0.00009           0.05726           0.00008
 MJ=  7/2          0.01151           0.01151           0.03453          -0.00022

 500 E= 1.0655 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03974           0.00000          -0.00000           0.00003
 TOT  GF           5.20979           0.00001          -0.00000           0.00332
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.00224           0.00000          -0.00000           0.00003
 SUM               0.29368           0.00000          -0.00000           0.00000
 MJ= -1/2          0.14684          -0.14683           0.00001          -0.79306
 MJ=  1/2          0.14684           0.14683          -0.00001           0.79306

 500 E= 1.0655 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               0.00793           0.00000          -0.00000          -0.00000
 SUM               1.02604           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17038          -0.17037          -0.17034          -0.16959
 MJ= -1/2          0.34264           0.00064          -0.17161          -0.35135
 MJ=  1/2          0.34264          -0.00064           0.17161           0.35135
 MJ=  3/2          0.17038           0.17037           0.17034           0.16959

 500 E= 1.0655 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               0.04572           0.00000           0.00000           0.00000
 SUM               5.72644           0.00001           0.00000           0.00000
 MJ= -5/2          0.56364          -0.56362          -1.12691          -0.32459
 MJ= -3/2          1.18735          -0.08735          -1.73687          -0.67214
 MJ= -1/2          1.11223           0.15697          -0.63445          -0.23009
 MJ=  1/2          1.11223          -0.15697           0.63445           0.23009
 MJ=  3/2          1.18735           0.08735           1.73686           0.67214
 MJ=  5/2          0.56364           0.56362           1.12691           0.32459

 500 E= 1.0655 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               0.00141           0.00000           0.00000          -0.00000
 SUM               0.18413           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01354          -0.01354          -0.04062           0.00015
 MJ= -5/2          0.02639           0.00052          -0.06623          -0.00026
 MJ= -3/2          0.02385           0.00207          -0.03680          -0.00014
 MJ= -1/2          0.02829          -0.00658          -0.01086           0.00002
 MJ=  1/2          0.02829           0.00658           0.01086          -0.00002
 MJ=  3/2          0.02385          -0.00207           0.03680           0.00014
 MJ=  5/2          0.02639          -0.00052           0.06623           0.00026
 MJ=  7/2          0.01354           0.01354           0.04062          -0.00015

 500 E= 1.0655 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05729           0.00000           0.00000           0.00003
 TOT  GF           7.23029           0.00001           0.00000           0.00333
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.00255           0.00000          -0.00000           0.00002
 SUM               0.33561           0.00000          -0.00000           0.00000
 MJ= -1/2          0.16780          -0.16780           0.00001          -0.92247
 MJ=  1/2          0.16780           0.16780          -0.00001           0.92248

 500 E= 1.0655 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               0.00850          -0.00000          -0.00000          -0.00000
 SUM               1.10031          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18255          -0.18254          -0.18251          -0.16838
 MJ= -1/2          0.36761           0.00085          -0.18420          -0.35090
 MJ=  1/2          0.36761          -0.00085           0.18420           0.35090
 MJ=  3/2          0.18255           0.18254           0.18251           0.16838

 500 E= 1.0655 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               0.02614           0.00000           0.00000           0.00000
 SUM               3.30570           0.00002           0.00000           0.00000
 MJ= -5/2          0.32117          -0.32116          -0.64209          -0.24537
 MJ= -3/2          0.70046          -0.07696          -1.01187          -0.51962
 MJ= -1/2          0.63121           0.13947          -0.38524          -0.17986
 MJ=  1/2          0.63121          -0.13946           0.38523           0.17986
 MJ=  3/2          0.70046           0.07696           1.01186           0.51962
 MJ=  5/2          0.32118           0.32116           0.64209           0.24537

 500 E= 1.0655 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               0.00133           0.00000           0.00000          -0.00000
 SUM               0.17419           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01280          -0.01280          -0.03839           0.00017
 MJ= -5/2          0.02498           0.00045          -0.06267          -0.00021
 MJ= -3/2          0.02259           0.00197          -0.03487          -0.00011
 MJ= -1/2          0.02673          -0.00617          -0.01028           0.00002
 MJ=  1/2          0.02673           0.00617           0.01028          -0.00002
 MJ=  3/2          0.02259          -0.00197           0.03487           0.00011
 MJ=  5/2          0.02498          -0.00045           0.06267           0.00021
 MJ=  7/2          0.01280           0.01280           0.03839          -0.00017

 500 E= 1.0655 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03852           0.00000           0.00000           0.00002
 TOT  GF           4.91581           0.00002           0.00000           0.00258
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.00287           0.00000          -0.00000           0.00001
 SUM               0.37821           0.00000          -0.00000           0.00000
 MJ= -1/2          0.18911          -0.18910           0.00001          -1.06811
 MJ=  1/2          0.18911           0.18910          -0.00001           1.06811

 500 E= 1.0655 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               0.00896          -0.00000          -0.00000          -0.00000
 SUM               1.16114          -0.00000          -0.00000          -0.00000
 MJ= -3/2          0.19249          -0.19249          -0.19246          -0.16778
 MJ= -1/2          0.38808           0.00104          -0.19453          -0.35157
 MJ=  1/2          0.38808          -0.00104           0.19453           0.35157
 MJ=  3/2          0.19249           0.19249           0.19246           0.16778

 500 E= 1.0655 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               0.01817           0.00000           0.00000           0.00000
 SUM               2.31124           0.00002           0.00000           0.00000
 MJ= -5/2          0.22370          -0.22369          -0.44719          -0.21032
 MJ= -3/2          0.49356          -0.06093          -0.70959          -0.44823
 MJ= -1/2          0.43836           0.10961          -0.27390          -0.15573
 MJ=  1/2          0.43836          -0.10960           0.27390           0.15573
 MJ=  3/2          0.49356           0.06094           0.70958           0.44822
 MJ=  5/2          0.22370           0.22369           0.44720           0.21033

 500 E= 1.0655 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               0.00126           0.00000           0.00000          -0.00000
 SUM               0.16505           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01212          -0.01212          -0.03635           0.00018
 MJ= -5/2          0.02368           0.00041          -0.05939          -0.00017
 MJ= -3/2          0.02143           0.00188          -0.03308          -0.00009
 MJ= -1/2          0.02531          -0.00581          -0.00974           0.00003
 MJ=  1/2          0.02531           0.00581           0.00974          -0.00003
 MJ=  3/2          0.02143          -0.00188           0.03308           0.00009
 MJ=  5/2          0.02368          -0.00041           0.05939           0.00017
 MJ=  7/2          0.01212           0.01212           0.03635          -0.00018

 500 E= 1.0655 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03126           0.00000           0.00000           0.00001
 TOT  GF           4.01564           0.00002           0.00000           0.00092
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.01001          -0.00000           0.00000          -0.00001
 SUM               1.32023          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.66012          -0.66008           0.00003          -2.45416
 MJ=  1/2          0.66012           0.66008          -0.00003           2.45416

 500 E= 1.0655 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               0.01866          -0.00000           0.00000           0.00000
 SUM               2.42722          -0.00000           0.00000           0.00000
 MJ= -3/2          0.40313          -0.40312          -0.40308          -0.15673
 MJ= -1/2          0.81048           0.00142          -0.40592          -0.32268
 MJ=  1/2          0.81048          -0.00142           0.40592           0.32268
 MJ=  3/2          0.40313           0.40312           0.40308           0.15673

 500 E= 1.0655 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               0.01300          -0.00000          -0.00000           0.00000
 SUM               1.70953          -0.00000          -0.00000           0.00000
 MJ= -5/2          0.15922          -0.15922          -0.31844          -0.00331
 MJ= -3/2          0.37847          -0.06197          -0.53669          -0.01070
 MJ= -1/2          0.31708           0.12177          -0.21942          -0.00451
 MJ=  1/2          0.31708          -0.12177           0.21942           0.00451
 MJ=  3/2          0.37847           0.06197           0.53669           0.01070
 MJ=  5/2          0.15922           0.15922           0.31844           0.00331

 500 E= 1.0655 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               0.00159          -0.00000          -0.00000          -0.00000
 SUM               0.20864          -0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01436          -0.01436          -0.04307           0.00020
 MJ= -5/2          0.03131          -0.00283          -0.07686          -0.00024
 MJ= -3/2          0.02873           0.00543          -0.04580          -0.00022
 MJ= -1/2          0.02992          -0.00660          -0.01166           0.00003
 MJ=  1/2          0.02992           0.00660           0.01166          -0.00003
 MJ=  3/2          0.02873          -0.00543           0.04580           0.00022
 MJ=  5/2          0.03131           0.00283           0.07686           0.00024
 MJ=  7/2          0.01436           0.01436           0.04307          -0.00020

 500 E= 1.0655 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04325          -0.00000           0.00000          -0.00001
 TOT  GF           5.66562          -0.00000           0.00000          -0.00152
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.00266          -0.00000           0.00000          -0.00002
 SUM               0.34828          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.17414          -0.17413           0.00001          -0.92555
 MJ=  1/2          0.17414           0.17413          -0.00001           0.92555

 500 E= 1.0655 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               0.00832          -0.00000           0.00000           0.00000
 SUM               1.07745          -0.00000           0.00000           0.00000
 MJ= -3/2          0.17877          -0.17876          -0.17873          -0.17336
 MJ= -1/2          0.35996           0.00082          -0.18036          -0.35998
 MJ=  1/2          0.35996          -0.00082           0.18036           0.35998
 MJ=  3/2          0.17877           0.17876           0.17873           0.17336

 500 E= 1.0655 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               0.04537           0.00000          -0.00000          -0.00000
 SUM               5.70433           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.57614          -0.57612          -1.15190          -0.33528
 MJ= -3/2          1.13849          -0.01354          -1.70049          -0.66459
 MJ= -1/2          1.13754           0.01031          -0.57377          -0.22284
 MJ=  1/2          1.13753          -0.01031           0.57377           0.22284
 MJ=  3/2          1.13849           0.01354           1.70049           0.66459
 MJ=  5/2          0.57614           0.57612           1.15190           0.33528

 500 E= 1.0655 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               0.00183           0.00000          -0.00000          -0.00000
 SUM               0.23996           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01665          -0.01665          -0.04994           0.00012
 MJ= -5/2          0.03584          -0.00277          -0.08821          -0.00045
 MJ= -3/2          0.03272           0.00591          -0.05203          -0.00033
 MJ= -1/2          0.03477          -0.00794          -0.01342          -0.00000
 MJ=  1/2          0.03477           0.00794           0.01342           0.00000
 MJ=  3/2          0.03272          -0.00591           0.05203           0.00033
 MJ=  5/2          0.03584           0.00277           0.08821           0.00045
 MJ=  7/2          0.01665           0.01665           0.04994          -0.00012

 500 E= 1.0655 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05818           0.00000          -0.00000          -0.00002
 TOT  GF           7.37002           0.00000          -0.00000          -0.00190
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.00303          -0.00000           0.00000          -0.00001
 SUM               0.39638          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.19819          -0.19818           0.00001          -1.07500
 MJ=  1/2          0.19819           0.19818          -0.00001           1.07500

 500 E= 1.0655 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               0.00893          -0.00000           0.00000           0.00000
 SUM               1.15710          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19182          -0.19182          -0.19179          -0.17277
 MJ= -1/2          0.38673           0.00104          -0.19386          -0.36080
 MJ=  1/2          0.38673          -0.00104           0.19386           0.36080
 MJ=  3/2          0.19182           0.19182           0.19179           0.17277

 500 E= 1.0655 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               0.02693          -0.00000          -0.00000          -0.00000
 SUM               3.41956          -0.00001          -0.00000          -0.00000
 MJ= -5/2          0.33780          -0.33778          -0.67532          -0.25992
 MJ= -3/2          0.70758          -0.05155          -1.03524          -0.53511
 MJ= -1/2          0.66441           0.08922          -0.37670          -0.18298
 MJ=  1/2          0.66441          -0.08922           0.37670           0.18298
 MJ=  3/2          0.70758           0.05155           1.03524           0.53511
 MJ=  5/2          0.33779           0.33778           0.67532           0.25991

 500 E= 1.0655 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               0.00173           0.00000          -0.00000          -0.00000
 SUM               0.22682           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01574          -0.01574          -0.04723           0.00014
 MJ= -5/2          0.03386          -0.00258          -0.08335          -0.00039
 MJ= -3/2          0.03092           0.00553          -0.04914          -0.00029
 MJ= -1/2          0.03288          -0.00748          -0.01270           0.00001
 MJ=  1/2          0.03288           0.00748           0.01270          -0.00001
 MJ=  3/2          0.03092          -0.00553           0.04914           0.00029
 MJ=  5/2          0.03386           0.00258           0.08335           0.00039
 MJ=  7/2          0.01574           0.01574           0.04723          -0.00014

 500 E= 1.0655 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04062          -0.00000          -0.00000          -0.00001
 TOT  GF           5.19986          -0.00001          -0.00000          -0.00127
 -------------------------------------------------------------------------------

 500 E= 1.0655 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               0.00338           0.00000          -0.00000           0.00006
 SUM               0.44414           0.00000          -0.00000           0.00001
 MJ= -1/2          0.22207          -0.22206           0.00001          -1.23903
 MJ=  1/2          0.22207           0.22206          -0.00001           1.23903

 500 E= 1.0655 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               0.00941           0.00000          -0.00000          -0.00000
 SUM               1.21997           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20210          -0.20209          -0.20207          -0.17226
 MJ= -1/2          0.40789           0.00124          -0.20454          -0.36169
 MJ=  1/2          0.40789          -0.00124           0.20454           0.36169
 MJ=  3/2          0.20210           0.20210           0.20207           0.17226

 500 E= 1.0655 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               0.01943          -0.00000          -0.00000          -0.00000
 SUM               2.48071          -0.00004          -0.00000          -0.00000
 MJ= -5/2          0.24289          -0.24287          -0.48555          -0.22878
 MJ= -3/2          0.52110          -0.05120          -0.75574          -0.47791
 MJ= -1/2          0.47637           0.09016          -0.28317          -0.16471
 MJ=  1/2          0.47637          -0.09017           0.28318           0.16472
 MJ=  3/2          0.52110           0.05119           0.75575           0.47792
 MJ=  5/2          0.24288           0.24287           0.48553           0.22877

 500 E= 1.0655 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               0.00164           0.00000          -0.00000          -0.00000
 SUM               0.21449           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01490          -0.01490          -0.04470           0.00016
 MJ= -5/2          0.03200          -0.00240          -0.07880          -0.00033
 MJ= -3/2          0.02923           0.00519          -0.04643          -0.00026
 MJ= -1/2          0.03111          -0.00705          -0.01203           0.00001
 MJ=  1/2          0.03111           0.00705           0.01203          -0.00001
 MJ=  3/2          0.02923          -0.00519           0.04643           0.00026
 MJ=  5/2          0.03200           0.00240           0.07880           0.00033
 MJ=  7/2          0.01490           0.01490           0.04470          -0.00016

 500 E= 1.0655 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03386          -0.00000          -0.00000           0.00005
 TOT  GF           4.35932          -0.00004          -0.00000           0.00702
 -------------------------------------------------------------------------------
 TOT DOS          10.96856
     INT           0.08549           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    209.685 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        210.203 sec
                         WALL       210.399 sec

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

          program stopped regularly via STOP_REGULAR

