 

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


          programm execution  on    15/12/2025    at   12:04:35

          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  2.51054396669101  2.85468900252084
                    2  2.52184947363460  2.86754426686513


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.47057   2.51054    721   2.85469   0.020645102
           2    714   2.48158   2.52185    721   2.86754   0.020651342

          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    -45.996581   -0.000000
  181    0.000041  -25.997228    0.000000    -43.994042    0.000000    -45.993639   -0.000000
  211    0.000076  -25.994846    0.000000    -43.988913    0.000000    -45.988162   -0.000000
  241    0.000142  -25.990417    0.000000    -43.979368    0.000000    -45.977966   -0.000000
  271    0.000264  -25.982181    0.000000    -43.961596    0.000000    -45.958983   -0.000000
  301    0.000490  -25.966856    0.000000    -43.928492    0.000000    -45.923617   -0.000000
  331    0.000909  -25.938319    0.000000    -43.866767    0.000000    -45.857663   -0.000000
  361    0.001690  -25.885112    0.000000    -43.751507    0.000000    -45.734488   -0.000000
  391    0.003139  -25.785708    0.000000    -43.535884    0.000000    -45.504038   -0.000000
  421    0.005831  -25.599535    0.000000    -43.132195    0.000000    -45.072660   -0.000000
  451    0.010832  -25.250510    0.000000    -42.380371    0.000000    -44.270041   -0.000000
  481    0.020124  -24.600938    0.000000    -41.012375    0.000000    -42.813451   -0.000000
  511    0.037384  -23.429212    0.000000    -38.661901    0.000000    -40.321851   -0.000000
  541    0.069449  -21.467506    0.000000    -34.954753   -0.000000    -36.405896   -0.000000
  571    0.129018  -18.506748    0.000000    -29.619007   -0.000000    -30.790696    0.000000
  601    0.239680  -14.451635    0.000000    -22.840995    0.000000    -23.681300    0.000000
  631    0.445260   -9.611973    0.000000    -15.575822    0.000000    -16.024856    0.000001
  661    0.827172   -5.175038   -0.000000     -8.571583    0.000000     -8.582318    0.000001
  691    1.536658   -1.806620    0.000000     -2.801311    0.000000     -2.653164    0.000002
  721    2.854689    0.075218   -0.000000     -0.131713   -0.000000      0.041074    0.000000
  721    2.854689    0.075218   -0.000000     -0.131713   -0.000000      0.041074    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  -47.998043   -0.000000    -25.999197   -0.000000    -43.998278   -0.000000
  151    0.000022  -47.996359   -0.000000    -25.998507   -0.000000    -43.996795   -0.000000
  181    0.000041  -47.993223   -0.000000    -25.997225   -0.000000    -43.994035   -0.000000
  211    0.000076  -47.987386   -0.000000    -25.994840   -0.000000    -43.988899   -0.000000
  241    0.000142  -47.976521   -0.000000    -25.990404   -0.000000    -43.979338   -0.000000
  271    0.000264  -47.956287   -0.000000    -25.982153   -0.000000    -43.961533   -0.000000
  301    0.000490  -47.918584   -0.000000    -25.966797   -0.000000    -43.928361   -0.000000
  331    0.000909  -47.848264   -0.000000    -25.938198   -0.000000    -43.866497   -0.000000
  361    0.001690  -47.716915   -0.000000    -25.884864   -0.000000    -43.750955   -0.000000
  391    0.003139  -47.471151   -0.000000    -25.785203   -0.000000    -43.534763   -0.000000
  421    0.005831  -47.011198   -0.000000    -25.598513   -0.000000    -43.129932   -0.000000
  451    0.010832  -46.156258   -0.000000    -25.248452   -0.000000    -42.375879   -0.000000
  481    0.020124  -44.608752   -0.000000    -24.596879   -0.000000    -41.003820    0.000000
  511    0.037384  -41.972655   -0.000000    -23.421627   -0.000000    -38.646866    0.000000
  541    0.069449  -37.841987   -0.000000    -21.454718   -0.000000    -34.930688    0.000000
  571    0.129018  -31.937463    0.000000    -18.487369   -0.000000    -29.584651    0.000000
  601    0.239680  -24.478387    0.000000    -14.425762   -0.000000    -22.799073   -0.000000
  631    0.445260  -16.397657    0.000002     -9.582978   -0.000000    -15.532724   -0.000000
  661    0.827172   -8.507728    0.000004     -5.153205   -0.000000     -8.532196   -0.000000
  691    1.536658   -2.483232    0.000006     -1.787970   -0.000000     -2.774031   -0.000000
  721    2.854689    0.208295    0.000001      0.093985    0.000001     -0.113217    0.000001
  721    2.854689    0.208295    0.000001      0.093985    0.000001     -0.113217    0.000001

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

    1    0.000001  -45.999847   -0.000000    -47.999837    0.000000
   31    0.000002  -45.999715   -0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998162    0.000000    -47.998042    0.000000
  151    0.000022  -45.996578    0.000000    -47.996355    0.000000
  181    0.000041  -45.993632    0.000000    -47.993215    0.000000
  211    0.000076  -45.988146    0.000000    -47.987370    0.000000
  241    0.000142  -45.977934    0.000000    -47.976486    0.000000
  271    0.000264  -45.958916    0.000000    -47.956214    0.000000
  301    0.000490  -45.923476    0.000000    -47.918433    0.000000
  331    0.000909  -45.857374    0.000000    -47.847953    0.000000
  361    0.001690  -45.733897    0.000000    -47.716280    0.000000
  391    0.003139  -45.502837    0.000000    -47.469863    0.000000
  421    0.005831  -45.070240    0.000000    -47.008603    0.000000
  451    0.010832  -44.265244    0.000000    -46.151126    0.000000
  481    0.020124  -42.804348    0.000000    -44.599048    0.000000
  511    0.037384  -40.305929    0.000000    -41.955749    0.000000
  541    0.069449  -36.380467    0.000000    -37.815019    0.000000
  571    0.129018  -30.754501   -0.000000    -31.899079   -0.000000
  601    0.239680  -23.637243   -0.000000    -24.431524   -0.000000
  631    0.445260  -15.978797   -0.000000    -16.347702   -0.000004
  661    0.827172   -8.540064   -0.000001     -8.461572   -0.000007
  691    1.536658   -2.626046   -0.000001     -2.454558   -0.000009
  721    2.854689    0.059202    0.000000      0.227566   -0.000001
  721    2.854689    0.059202    0.000000      0.227566   -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 2.8547  1   4                     1    1   1
                                               1 Al     3 0.30
                                               2 Ti     4 0.21
                                               3 V      5 0.24
                                               4 Cr     6 0.26
     2   4   2     0    0    0 2.8675  1   4                     2    1   2
                                               5 Al     3 0.20
                                               6 Ti     4 0.29
                                               7 V      5 0.26
                                               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   2.5105  2.8547   1  0.300   1
     2  Ti_1    4   4  18   1   2.5105  2.8547   1  0.205   1
     3  V_1     4   5  18   1   2.5105  2.8547   1  0.239   1
     4  Cr_1    4   6  18   1   2.5105  2.8547   1  0.255   1
     5  Al_2    4   3  10   2   2.5218  2.8675   1  0.200   2
     6  Ti_2    4   4  18   2   2.5218  2.8675   1  0.295   2
     7  V_2     4   5  18   2   2.5218  2.8675   1  0.261   2
     8  Cr_2    4   6  18   2   2.5218  2.8675   1  0.245   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     :   -0.037082
          E_max     :    1.065398
          Im(E)     :    0.010000
          E_Fermi   :    0.697904
  

 *******************************************************************************
                                   <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_eta0.2.pot_new
          DOS       :  (10) AlTiVCr_eta0.2_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    -109.39443510    -0.99720449    -0.00000001
                -0.00000001  -109.39443511
   1   1s1/2  1/2  -1   1    -109.39443510     0.99720449     0.00000001
                 0.00000001  -109.39443509     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75583624    -0.99962118    -0.00000001
                -0.00000001    -6.75583625
   1   2s1/2  1/2  -1   1      -6.75583624     0.99962118     0.00000001
                 0.00000001    -6.75583623     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96665434    -0.99958034    -0.00000001
                -0.00000001    -3.96665436
   1   2p3/2 -1/2  -2   1      -3.96665434    -0.33319345    -0.00000000    -0.00000001
                -0.00000000    -3.96665435
                 0.00000000    -3.96665435
                 0.00000000    -3.96665435
   1   2p1/2 -1/2   1   1      -3.99898795     0.33298182     0.00000000    -0.00000001
                 0.00000000    -3.99898795
                -0.00000000    -3.99898795
                -0.00000000    -3.99898795
   1   2p3/2  1/2  -2   1      -3.96665434     0.33319345     0.00000000    -0.00000001
                 0.00000000    -3.96665434
                 0.00000000    -3.96665434
            ******************************
   1   2p1/2  1/2   1   1      -3.99898795    -0.33298182    -0.00000000    -0.00000001
                -0.00000000    -3.99898796
                -0.00000000    -3.99898796
                 0.00000000    -3.99898796
   1   2p3/2  3/2  -2   1      -3.96665434     0.99958034     0.00000001
                 0.00000001    -3.96665433     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    -109.39443511      -345272.814    -0.997
   1   1s1/2  1/2  -1   1    -109.39443509       345272.814     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75583625       -23341.911    -1.000
   1   2s1/2  1/2  -1   1      -6.75583623        23341.911     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96665436        -3545.029    -1.000
   1   2p3/2 -1/2  -2   3      -3.96665435        -1181.677    -0.333
   1   2p1/2 -1/2   1   6      -3.99898795        -6007.119     0.333
   1   2p3/2  1/2  -2   2      -3.96665434         1181.675     0.333
   1   2p1/2  1/2   1   2      -3.99898796         6007.120    -0.333
   1   2p3/2  3/2  -2   1      -3.96665433         3545.029     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    -355.63309486    -0.99175392     0.00000000
                 0.00000000  -355.63309486
   2   1s1/2  1/2  -1   1    -355.63309486     0.99175392    -0.00000000
                -0.00000000  -355.63309487     0.00000000
   2   2s1/2 -1/2  -1   1     -38.14439224    -0.99856830    -0.00000006
                -0.00000006   -38.14439230
   2   2s1/2  1/2  -1   1     -38.14439224     0.99856830     0.00000006
                 0.00000006   -38.14439218     0.00000000
   2   2p3/2 -3/2  -2   1     -31.27716895    -0.99832686    -0.00000005
                -0.00000005   -31.27716900
   2   2p3/2 -1/2  -2   1     -31.27716895    -0.33277562    -0.00000002    -0.00000004
                -0.00000002   -31.27716897
                 0.00000000   -31.27716897
                 0.00000000   -31.27716897
   2   2p1/2 -1/2   1   1     -31.70016563     0.33192416     0.00000002    -0.00000004
                 0.00000002   -31.70016562
                -0.00000000   -31.70016562
                -0.00000000   -31.70016562
   2   2p3/2  1/2  -2   1     -31.27716895     0.33277562     0.00000002    -0.00000004
                 0.00000002   -31.27716893
                 0.00000000   -31.27716893
            ******************************
   2   2p1/2  1/2   1   1     -31.70016563    -0.33192416    -0.00000002    -0.00000004
                -0.00000002   -31.70016565
                -0.00000000   -31.70016565
                 0.00000000   -31.70016565
   2   2p3/2  3/2  -2   1     -31.27716895     0.99832686     0.00000005
                 0.00000005   -31.27716890    -0.00000000
   2   3s1/2 -1/2  -1   1      -3.37964400    -0.99970416    -0.00000018
                -0.00000018    -3.37964418
   2   3s1/2  1/2  -1   1      -3.37964400     0.99970416     0.00000018
                 0.00000018    -3.37964383     0.00000000
   2   3p3/2 -3/2  -2   1      -1.64700243    -0.99970087    -0.00000017
                -0.00000017    -1.64700260
   2   3p3/2 -1/2  -2   1      -1.64700243    -0.33323362    -0.00000006    -0.00000016
                -0.00000006    -1.64700249
                 0.00000000    -1.64700249
                 0.00000000    -1.64700249
   2   3p1/2 -1/2   1   1      -1.69516100     0.33308056     0.00000006    -0.00000016
                 0.00000006    -1.69516095
                -0.00000000    -1.69516095
                -0.00000000    -1.69516095
   2   3p3/2  1/2  -2   1      -1.64700243     0.33323362     0.00000006    -0.00000016
                 0.00000006    -1.64700238
                 0.00000000    -1.64700238
            ******************************
   2   3p1/2  1/2   1   1      -1.69516100    -0.33308056    -0.00000006    -0.00000016
                -0.00000006    -1.69516106
                -0.00000000    -1.69516106
                 0.00000000    -1.69516106
   2   3p3/2  3/2  -2   1      -1.64700243     0.99970087     0.00000017
                 0.00000017    -1.64700226     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    -355.63309486     -1761354.897    -0.992
   2   1s1/2  1/2  -1   1    -355.63309487      1761354.897     0.992
                                                     -0.000     0.000

   2   2s1/2 -1/2  -1   8     -38.14439230      -154129.450    -0.999
   2   2s1/2  1/2  -1   1     -38.14439218       154129.450     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.27716900       -25846.260    -0.998
   2   2p3/2 -1/2  -2   3     -31.27716897        -8615.422    -0.333
   2   2p1/2 -1/2   1   6     -31.70016562       -45067.731     0.332
   2   2p3/2  1/2  -2   2     -31.27716893         8615.418     0.333
   2   2p1/2  1/2   1   2     -31.70016565        45067.735    -0.332
   2   2p3/2  3/2  -2   1     -31.27716890        25846.260     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.37964418       -21234.209    -1.000
   2   3s1/2  1/2  -1   2      -3.37964383        21234.209     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.64700260        -2969.379    -1.000
   2   3p3/2 -1/2  -2   3      -1.64700249         -989.799    -0.333
   2   3p1/2 -1/2   1   5      -1.69516095        -5192.245     0.333
   2   3p3/2  1/2  -2   6      -1.64700238          989.787     0.333
   2   3p1/2  1/2   1   2      -1.69516106         5192.257    -0.333
   2   3p3/2  3/2  -2   2      -1.64700226         2969.379     1.000
                                                     -0.000     0.000

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


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.04061743    -0.99096564    -0.00000000
                -0.00000000  -392.04061744
   3   1s1/2  1/2  -1   1    -392.04061743     0.99096564     0.00000000
                 0.00000000  -392.04061743     0.00000000
   3   2s1/2 -1/2  -1   1     -42.99615543    -0.99840671    -0.00000051
                -0.00000051   -42.99615594
   3   2s1/2  1/2  -1   1     -42.99615543     0.99840671     0.00000051
                 0.00000051   -42.99615492     0.00000000
   3   2p3/2 -3/2  -2   1     -35.60019548    -0.99813538    -0.00000040
                -0.00000040   -35.60019588
   3   2p3/2 -1/2  -2   1     -35.60019548    -0.33271179    -0.00000013    -0.00000037
                -0.00000013   -35.60019562
                 0.00000000   -35.60019562
                 0.00000000   -35.60019562
   3   2p1/2 -1/2   1   1     -36.12048686     0.33176164     0.00000013    -0.00000037
                 0.00000013   -36.12048672
                -0.00000000   -36.12048672
                -0.00000000   -36.12048672
   3   2p3/2  1/2  -2   1     -35.60019548     0.33271179     0.00000013    -0.00000037
                 0.00000013   -35.60019535
                 0.00000000   -35.60019535
            ******************************
   3   2p1/2  1/2   1   1     -36.12048686    -0.33176164    -0.00000013    -0.00000037
                -0.00000013   -36.12048699
                -0.00000000   -36.12048699
                 0.00000000   -36.12048699
   3   2p3/2  3/2  -2   1     -35.60019548     0.99813538     0.00000040
                 0.00000040   -35.60019508     0.00000000
   3   3s1/2 -1/2  -1   1      -3.94163328    -0.99966313    -0.00000132
                -0.00000132    -3.94163460
   3   3s1/2  1/2  -1   1      -3.94163328     0.99966313     0.00000132
                 0.00000132    -3.94163195     0.00000000
   3   3p3/2 -3/2  -2   1      -2.02359637    -0.99965513    -0.00000130
                -0.00000130    -2.02359766
   3   3p3/2 -1/2  -2   1      -2.02359637    -0.33321838    -0.00000043    -0.00000122
                -0.00000043    -2.02359680
                 0.00000000    -2.02359680
                 0.00000000    -2.02359680
   3   3p1/2 -1/2   1   1      -2.08507257     0.33304174     0.00000043    -0.00000122
                 0.00000043    -2.08507214
                -0.00000000    -2.08507214
                -0.00000000    -2.08507214
   3   3p3/2  1/2  -2   1      -2.02359637     0.33321838     0.00000043    -0.00000122
                 0.00000043    -2.02359593
                 0.00000000    -2.02359593
            ******************************
   3   3p1/2  1/2   1   1      -2.08507257    -0.33304174    -0.00000043    -0.00000122
                -0.00000043    -2.08507300
                -0.00000000    -2.08507300
                 0.00000000    -2.08507300
   3   3p3/2  3/2  -2   1      -2.02359637     0.99965513     0.00000130
                 0.00000130    -2.02359507     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    -392.04061744     -2023733.427    -0.991
   3   1s1/2  1/2  -1   1    -392.04061743      2023733.428     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.99615594      -180157.969    -0.998
   3   2s1/2  1/2  -1   2     -42.99615492       180157.975     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.60019589       -30276.059    -0.998
   3   2p3/2 -1/2  -2   3     -35.60019562       -10092.033    -0.333
   3   2p1/2 -1/2   1   5     -36.12048672       -53013.395     0.332
   3   2p3/2  1/2  -2   2     -35.60019535        10092.007     0.333
   3   2p1/2  1/2   1   2     -36.12048699        53013.420    -0.332
   3   2p3/2  3/2  -2   1     -35.60019508        30276.060     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.94163460       -25397.215    -1.000
   3   3s1/2  1/2  -1   2      -3.94163195        25397.214     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.02359766        -3601.475    -1.000
   3   3p3/2 -1/2  -2   3      -2.02359680        -1200.534    -0.333
   3   3p1/2 -1/2   1   5      -2.08507214        -6325.894     0.333
   3   3p3/2  1/2  -2   2      -2.02359593         1200.449     0.333
   3   3p1/2  1/2   1   2      -2.08507300         6325.980    -0.333
   3   3p3/2  3/2  -2   2      -2.02359507         3601.474     1.000
                                                     -0.000     0.000

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


          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    -430.20992862    -0.99014032    -0.00000001
                -0.00000001  -430.20992863
   4   1s1/2  1/2  -1   1    -430.20992862     0.99014032     0.00000001
                 0.00000001  -430.20992861     0.00000000
   4   2s1/2 -1/2  -1   1     -48.05490191    -0.99823631    -0.00000205
                -0.00000205   -48.05490396
   4   2s1/2  1/2  -1   1     -48.05490191     0.99823631     0.00000205
                 0.00000205   -48.05489986     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10955886    -0.99793364    -0.00000160
                -0.00000160   -40.10956046
   4   2p3/2 -1/2  -2   1     -40.10955886    -0.33264455    -0.00000053    -0.00000149
                -0.00000053   -40.10955939
                 0.00000000   -40.10955939
                 0.00000000   -40.10955939
   4   2p1/2 -1/2   1   1     -40.74315408     0.33159014     0.00000052    -0.00000149
                 0.00000052   -40.74315355
                -0.00000000   -40.74315355
                -0.00000000   -40.74315355
   4   2p3/2  1/2  -2   1     -40.10955886     0.33264455     0.00000053    -0.00000149
                 0.00000053   -40.10955832
                 0.00000000   -40.10955832
            ******************************
   4   2p1/2  1/2   1   1     -40.74315408    -0.33159014    -0.00000052    -0.00000149
                -0.00000052   -40.74315460
                -0.00000000   -40.74315460
                 0.00000000   -40.74315460
   4   2p3/2  3/2  -2   1     -40.10955886     0.99793364     0.00000160
                 0.00000160   -40.10955726     0.00000000
   4   3s1/2 -1/2  -1   1      -4.49394103    -0.99962127    -0.00000482
                -0.00000482    -4.49394585
   4   3s1/2  1/2  -1   1      -4.49394103     0.99962127     0.00000482
                 0.00000482    -4.49393621     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38670373    -0.99960891    -0.00000469
                -0.00000469    -2.38670842
   4   3p3/2 -1/2  -2   1      -2.38670373    -0.33320297    -0.00000156    -0.00000443
                -0.00000156    -2.38670529
                 0.00000000    -2.38670529
                 0.00000000    -2.38670529
   4   3p1/2 -1/2   1   1      -2.46343847     0.33300234     0.00000157    -0.00000443
                 0.00000157    -2.46343690
                -0.00000000    -2.46343690
                -0.00000000    -2.46343690
   4   3p3/2  1/2  -2   1      -2.38670373     0.33320297     0.00000156    -0.00000443
                 0.00000156    -2.38670217
                 0.00000000    -2.38670217
            ******************************
   4   3p1/2  1/2   1   1      -2.46343847    -0.33300234    -0.00000157    -0.00000443
                -0.00000157    -2.46344004
                -0.00000000    -2.46344004
                 0.00000000    -2.46344004
   4   3p3/2  3/2  -2   1      -2.38670373     0.99960891     0.00000469
                 0.00000469    -2.38669904     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    -430.20992863     -2312160.522    -0.990
   4   1s1/2  1/2  -1   1    -430.20992861      2312160.523     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.05490396      -209109.584    -0.998
   4   2s1/2  1/2  -1   2     -48.05489986       209109.607     0.998
                                                      0.023    -0.000

   4   2p3/2 -3/2  -2   9     -40.10956046       -35186.649    -0.998
   4   2p3/2 -1/2  -2   3     -40.10955939       -11728.933    -0.333
   4   2p1/2 -1/2   1   5     -40.74315355       -61883.259     0.332
   4   2p3/2  1/2  -2   7     -40.10955832        11728.834     0.333
   4   2p1/2  1/2   1   2     -40.74315460        61883.354    -0.332
   4   2p3/2  3/2  -2   2     -40.10955725        35186.653     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.49394585       -29944.337    -1.000
   4   3s1/2  1/2  -1   3      -4.49393621        29944.328     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  14      -2.38670842        -4285.608    -1.000
   4   3p3/2 -1/2  -2   3      -2.38670529        -1428.683    -0.333
   4   3p1/2 -1/2   1   5      -2.46343690        -7564.197     0.333
   4   3p3/2  1/2  -2   3      -2.38670217         1428.388     0.333
   4   3p1/2  1/2   1   3      -2.46344004         7564.493    -0.333
   4   3p3/2  3/2  -2   3      -2.38669904         4285.606     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.014
                                      (S)             0.014
  *********************************************************


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

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -109.40094375    -0.99720449     0.00000000
                 0.00000000  -109.40094375
   5   1s1/2  1/2  -1   1    -109.40094375     0.99720449    -0.00000000
                -0.00000000  -109.40094376     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76066340    -0.99962112     0.00000002
                 0.00000002    -6.76066338
   5   2s1/2  1/2  -1   1      -6.76066340     0.99962112    -0.00000002
                -0.00000002    -6.76066342     0.00000000
   5   2p3/2 -3/2  -2   1      -3.97152923    -0.99958024     0.00000002
                 0.00000002    -3.97152922
   5   2p3/2 -1/2  -2   1      -3.97152923    -0.33319341     0.00000001     0.00000002
                 0.00000001    -3.97152923
                 0.00000000    -3.97152923
                -0.00000000    -3.97152923
   5   2p1/2 -1/2   1   1      -4.00387118     0.33298174    -0.00000001     0.00000002
                -0.00000001    -4.00387119
                -0.00000000    -4.00387119
                 0.00000000    -4.00387119
   5   2p3/2  1/2  -2   1      -3.97152923     0.33319341    -0.00000001     0.00000002
                -0.00000001    -3.97152924
                 0.00000000    -3.97152924
            ******************************
   5   2p1/2  1/2   1   1      -4.00387118    -0.33298174     0.00000001     0.00000002
                 0.00000001    -4.00387118
                -0.00000000    -4.00387118
                -0.00000000    -4.00387118
   5   2p3/2  3/2  -2   1      -3.97152923     0.99958024    -0.00000002
                -0.00000002    -3.97152925     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    -109.40094375      -345273.803    -0.997
   5   1s1/2  1/2  -1   1    -109.40094376       345273.803     0.997
                                                      0.000     0.000

   5   2s1/2 -1/2  -1  12      -6.76066338       -23345.462    -1.000
   5   2s1/2  1/2  -1   1      -6.76066342        23345.462     1.000
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  18      -3.97152922        -3545.879    -1.000
   5   2p3/2 -1/2  -2   3      -3.97152923        -1181.959    -0.333
   5   2p1/2 -1/2   1   6      -4.00387119        -6008.546     0.333
   5   2p3/2  1/2  -2   2      -3.97152924         1181.961     0.333
   5   2p1/2  1/2   1   2      -4.00387118         6008.544    -0.333
   5   2p3/2  3/2  -2   1      -3.97152925         3545.879     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.63965059    -0.99175392    -0.00000000
                -0.00000000  -355.63965059
   6   1s1/2  1/2  -1   1    -355.63965059     0.99175392     0.00000000
                 0.00000000  -355.63965059     0.00000000
   6   2s1/2 -1/2  -1   1     -38.15153327    -0.99856831     0.00000002
                 0.00000002   -38.15153325
   6   2s1/2  1/2  -1   1     -38.15153327     0.99856831    -0.00000002
                -0.00000002   -38.15153329     0.00000000
   6   2p3/2 -3/2  -2   1     -31.28424881    -0.99832686     0.00000002
                 0.00000002   -31.28424879
   6   2p3/2 -1/2  -2   1     -31.28424881    -0.33277562     0.00000001     0.00000001
                 0.00000001   -31.28424880
                 0.00000000   -31.28424880
                -0.00000000   -31.28424880
   6   2p1/2 -1/2   1   1     -31.70724243     0.33192416    -0.00000001     0.00000001
                -0.00000001   -31.70724243
                -0.00000000   -31.70724243
                 0.00000000   -31.70724243
   6   2p3/2  1/2  -2   1     -31.28424881     0.33277562    -0.00000001     0.00000001
                -0.00000001   -31.28424882
                 0.00000000   -31.28424882
            ******************************
   6   2p1/2  1/2   1   1     -31.70724243    -0.33192416     0.00000001     0.00000001
                 0.00000001   -31.70724242
                -0.00000000   -31.70724242
                -0.00000000   -31.70724242
   6   2p3/2  3/2  -2   1     -31.28424881     0.99832686    -0.00000002
                -0.00000002   -31.28424883     0.00000000
   6   3s1/2 -1/2  -1   1      -3.38502285    -0.99970402     0.00000003
                 0.00000003    -3.38502282
   6   3s1/2  1/2  -1   1      -3.38502285     0.99970402    -0.00000003
                -0.00000003    -3.38502287     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65188089    -0.99970064     0.00000002
                 0.00000002    -1.65188087
   6   3p3/2 -1/2  -2   1      -1.65188089    -0.33323355     0.00000001     0.00000002
                 0.00000001    -1.65188088
                 0.00000000    -1.65188088
                -0.00000000    -1.65188088
   6   3p1/2 -1/2   1   1      -1.70008480     0.33308037    -0.00000001     0.00000002
                -0.00000001    -1.70008481
                -0.00000000    -1.70008481
                 0.00000000    -1.70008481
   6   3p3/2  1/2  -2   1      -1.65188089     0.33323355    -0.00000001     0.00000002
                -0.00000001    -1.65188090
                 0.00000000    -1.65188090
            ******************************
   6   3p1/2  1/2   1   1      -1.70008480    -0.33308037     0.00000001     0.00000002
                 0.00000001    -1.70008479
                -0.00000000    -1.70008479
                -0.00000000    -1.70008479
   6   3p3/2  3/2  -2   1      -1.65188089     0.99970064    -0.00000002
                -0.00000002    -1.65188091    -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    -355.63965059     -1761354.423    -0.992
   6   1s1/2  1/2  -1   1    -355.63965059      1761354.423     0.992
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   8     -38.15153325      -154129.159    -0.999
   6   2s1/2  1/2  -1   1     -38.15153329       154129.159     0.999
                                                     -0.000     0.000

   6   2p3/2 -3/2  -2  10     -31.28424879       -25846.107    -0.998
   6   2p3/2 -1/2  -2   1     -31.28424881        -8615.369    -0.333
   6   2p1/2 -1/2   1   4     -31.70724243       -45067.459     0.332
   6   2p3/2  1/2  -2   1     -31.28424882         8615.369     0.333
   6   2p1/2  1/2   1   1     -31.70724242        45067.459    -0.332
   6   2p3/2  3/2  -2   1     -31.28424883        25846.107     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.38502282       -21243.900    -1.000
   6   3s1/2  1/2  -1   2      -3.38502287        21243.900     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  15      -1.65188087        -2971.605    -1.000
   6   3p3/2 -1/2  -2   2      -1.65188088         -990.535    -0.333
   6   3p1/2 -1/2   1   4      -1.70008481        -5196.046     0.333
   6   3p3/2  1/2  -2   2      -1.65188090          990.535     0.333
   6   3p1/2  1/2   1   2      -1.70008479         5196.046    -0.333
   6   3p3/2  3/2  -2   2      -1.65188091         2971.605     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:  0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.04698741    -0.99096564    -0.00000000
                -0.00000000  -392.04698741
   7   1s1/2  1/2  -1   1    -392.04698741     0.99096564     0.00000000
                 0.00000000  -392.04698740     0.00000000
   7   2s1/2 -1/2  -1   1     -43.00270363    -0.99840671     0.00000025
                 0.00000025   -43.00270338
   7   2s1/2  1/2  -1   1     -43.00270363     0.99840671    -0.00000025
                -0.00000025   -43.00270388     0.00000000
   7   2p3/2 -3/2  -2   1     -35.60672161    -0.99813538     0.00000020
                 0.00000020   -35.60672141
   7   2p3/2 -1/2  -2   1     -35.60672161    -0.33271179     0.00000007     0.00000018
                 0.00000007   -35.60672154
                 0.00000000   -35.60672154
                -0.00000000   -35.60672154
   7   2p1/2 -1/2   1   1     -36.12701212     0.33176164    -0.00000006     0.00000018
                -0.00000006   -36.12701219
                -0.00000000   -36.12701219
                 0.00000000   -36.12701219
   7   2p3/2  1/2  -2   1     -35.60672161     0.33271179    -0.00000007     0.00000018
                -0.00000007   -35.60672167
                 0.00000000   -35.60672167
            ******************************
   7   2p1/2  1/2   1   1     -36.12701212    -0.33176164     0.00000006     0.00000018
                 0.00000006   -36.12701206
                -0.00000000   -36.12701206
                -0.00000000   -36.12701206
   7   2p3/2  3/2  -2   1     -35.60672161     0.99813538    -0.00000020
                -0.00000020   -35.60672180    -0.00000000
   7   3s1/2 -1/2  -1   1      -3.94700417    -0.99966303     0.00000065
                 0.00000065    -3.94700353
   7   3s1/2  1/2  -1   1      -3.94700417     0.99966303    -0.00000065
                -0.00000065    -3.94700482     0.00000000
   7   3p3/2 -3/2  -2   1      -2.02861613    -0.99965495     0.00000063
                 0.00000063    -2.02861550
   7   3p3/2 -1/2  -2   1      -2.02861613    -0.33321832     0.00000021     0.00000060
                 0.00000021    -2.02861592
                 0.00000000    -2.02861592
                -0.00000000    -2.02861592
   7   3p1/2 -1/2   1   1      -2.09012913     0.33304160    -0.00000021     0.00000060
                -0.00000021    -2.09012934
                -0.00000000    -2.09012934
                 0.00000000    -2.09012934
   7   3p3/2  1/2  -2   1      -2.02861613     0.33321832    -0.00000021     0.00000060
                -0.00000021    -2.02861634
                 0.00000000    -2.02861634
            ******************************
   7   3p1/2  1/2   1   1      -2.09012913    -0.33304160     0.00000021     0.00000060
                 0.00000021    -2.09012892
                -0.00000000    -2.09012892
                -0.00000000    -2.09012892
   7   3p3/2  3/2  -2   1      -2.02861613     0.99965495    -0.00000063
                -0.00000063    -2.02861676     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    -392.04698741     -2023733.492    -0.991
   7   1s1/2  1/2  -1   1    -392.04698740      2023733.492     0.991
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -43.00270338      -180158.009    -0.998
   7   2s1/2  1/2  -1   2     -43.00270388       180158.006     0.998
                                                     -0.003     0.000

   7   2p3/2 -3/2  -2   9     -35.60672141       -30276.022    -0.998
   7   2p3/2 -1/2  -2   3     -35.60672154       -10092.001    -0.333
   7   2p1/2 -1/2   1   5     -36.12701219       -53013.343     0.332
   7   2p3/2  1/2  -2   2     -35.60672167        10092.014     0.333
   7   2p1/2  1/2   1   2     -36.12701206        53013.330    -0.332
   7   2p3/2  3/2  -2   1     -35.60672181        30276.022     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  10      -3.94700353       -25404.618    -1.000
   7   3s1/2  1/2  -1   2      -3.94700482        25404.619     1.000
                                                      0.001    -0.000

   7   3p3/2 -3/2  -2  14      -2.02861550        -3603.271    -1.000
   7   3p3/2 -1/2  -2   3      -2.02861592        -1201.070    -0.333
   7   3p1/2 -1/2   1   5      -2.09012934        -6329.014     0.333
   7   3p3/2  1/2  -2   2      -2.02861634         1201.111     0.333
   7   3p1/2  1/2   1   2      -2.09012892         6328.972    -0.333
   7   3p3/2  3/2  -2   2      -2.02861676         3603.271     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.21415283    -0.99014032     0.00000002
                 0.00000002  -430.21415281
   8   1s1/2  1/2  -1   1    -430.21415283     0.99014032    -0.00000002
                -0.00000002  -430.21415285     0.00000000
   8   2s1/2 -1/2  -1   1     -48.05889189    -0.99823630     0.00000310
                 0.00000310   -48.05888878
   8   2s1/2  1/2  -1   1     -48.05889189     0.99823630    -0.00000310
                -0.00000310   -48.05889499     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11356486    -0.99793364     0.00000243
                 0.00000243   -40.11356243
   8   2p3/2 -1/2  -2   1     -40.11356486    -0.33264455     0.00000081     0.00000227
                 0.00000081   -40.11356405
                 0.00000000   -40.11356405
                -0.00000000   -40.11356405
   8   2p1/2 -1/2   1   1     -40.74716180     0.33159013    -0.00000079     0.00000227
                -0.00000079   -40.74716259
                -0.00000000   -40.74716259
                 0.00000000   -40.74716259
   8   2p3/2  1/2  -2   1     -40.11356486     0.33264455    -0.00000081     0.00000227
                -0.00000081   -40.11356567
                 0.00000000   -40.11356566
            ******************************
   8   2p1/2  1/2   1   1     -40.74716180    -0.33159013     0.00000079     0.00000227
                 0.00000079   -40.74716101
                -0.00000000   -40.74716101
                -0.00000000   -40.74716101
   8   2p3/2  3/2  -2   1     -40.11356486     0.99793364    -0.00000243
                -0.00000243   -40.11356728    -0.00000000
   8   3s1/2 -1/2  -1   1      -4.49744392    -0.99962121     0.00000727
                 0.00000727    -4.49743665
   8   3s1/2  1/2  -1   1      -4.49744392     0.99962121    -0.00000727
                -0.00000727    -4.49745119     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39000722    -0.99960881     0.00000707
                 0.00000707    -2.39000016
   8   3p3/2 -1/2  -2   1      -2.39000722    -0.33320294     0.00000236     0.00000668
                 0.00000236    -2.39000487
                 0.00000000    -2.39000487
                -0.00000000    -2.39000487
   8   3p1/2 -1/2   1   1      -2.46676487     0.33300226    -0.00000236     0.00000668
                -0.00000236    -2.46676723
                -0.00000000    -2.46676723
                 0.00000000    -2.46676723
   8   3p3/2  1/2  -2   1      -2.39000722     0.33320294    -0.00000236     0.00000668
                -0.00000236    -2.39000958
                 0.00000000    -2.39000958
            ******************************
   8   3p1/2  1/2   1   1      -2.46676487    -0.33300226     0.00000236     0.00000668
                 0.00000236    -2.46676250
                -0.00000000    -2.46676250
                -0.00000000    -2.46676250
   8   3p3/2  3/2  -2   1      -2.39000722     0.99960881    -0.00000707
                -0.00000707    -2.39001429    -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    -430.21415281     -2312161.255    -0.990
   8   1s1/2  1/2  -1   1    -430.21415285      2312161.254     0.990
                                                     -0.001     0.000

   8   2s1/2 -1/2  -1   7     -48.05888878      -209109.953    -0.998
   8   2s1/2  1/2  -1   2     -48.05889499       209109.919     0.998
                                                     -0.035     0.000

   8   2p3/2 -3/2  -2   9     -40.11356242       -35186.737    -0.998
   8   2p3/2 -1/2  -2   3     -40.11356404       -11728.836    -0.333
   8   2p1/2 -1/2   1   5     -40.74716259       -61883.524     0.332
   8   2p3/2  1/2  -2   6     -40.11356567        11728.987     0.333
   8   2p1/2  1/2   1   2     -40.74716100        61883.379    -0.332
   8   2p3/2  3/2  -2   2     -40.11356729        35186.731     0.998
                                                      0.000     0.000

   8   3s1/2 -1/2  -1  11      -4.49743665       -29948.311    -1.000
   8   3s1/2  1/2  -1   3      -4.49745119        29948.327     1.000
                                                      0.015    -0.000

   8   3p3/2 -3/2  -2  14      -2.39000016        -4286.660    -1.000
   8   3p3/2 -1/2  -2   3      -2.39000487        -1428.666    -0.333
   8   3p1/2 -1/2   1   5      -2.46676723        -7566.351     0.333
   8   3p3/2  1/2  -2   3      -2.39000957         1429.109     0.333
   8   3p1/2  1/2   1   3      -2.46676250         7565.904    -0.333
   8   3p3/2  3/2  -2   3      -2.39001428         4286.664     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.020
                                      (S)            -0.020
  *********************************************************


          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= 1.0588 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01139           0.00000          -0.00000           0.00001
 TOT  GF           5.15671           0.00001          -0.00000           0.00649
 -------------------------------------------------------------------------------

 497 E= 1.0588 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01674           0.00000           0.00000           0.00001
 TOT  GF           7.57499           0.00000           0.00000           0.00589
 -------------------------------------------------------------------------------

 497 E= 1.0588 0.0100          IT=   3  V_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           5.08906           0.00002           0.00000           0.00489
 -------------------------------------------------------------------------------

 497 E= 1.0588 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00912           0.00000           0.00000          -0.00000
 TOT  GF           4.12989           0.00005           0.00000          -0.00082
 -------------------------------------------------------------------------------

 497 E= 1.0588 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01206          -0.00000           0.00000          -0.00001
 TOT  GF           5.45794          -0.00001           0.00000          -0.00344
 -------------------------------------------------------------------------------

 497 E= 1.0588 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          -0.00001
 TOT  GF           7.64432           0.00000          -0.00000          -0.00432
 -------------------------------------------------------------------------------

 497 E= 1.0588 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01163          -0.00000          -0.00000          -0.00001
 TOT  GF           5.26568          -0.00001          -0.00000          -0.00387
 -------------------------------------------------------------------------------

 497 E= 1.0588 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00961          -0.00000          -0.00000           0.00002
 TOT  GF           4.35169          -0.00007          -0.00000           0.00872
 ===============================================================================

 498 E= 1.0610 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02288           0.00000          -0.00000           0.00003
 TOT  GF           5.19757           0.00001          -0.00000           0.00605
 -------------------------------------------------------------------------------

 498 E= 1.0610 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03324           0.00000           0.00000           0.00003
 TOT  GF           7.46822           0.00000           0.00000           0.00586
 -------------------------------------------------------------------------------

 498 E= 1.0610 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02240           0.00000           0.00000           0.00002
 TOT  GF           5.04969           0.00002           0.00000           0.00483
 -------------------------------------------------------------------------------

 498 E= 1.0610 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01821           0.00000           0.00000          -0.00000
 TOT  GF           4.11337           0.00005           0.00000          -0.00102
 -------------------------------------------------------------------------------

 498 E= 1.0610 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02421          -0.00000           0.00000          -0.00001
 TOT  GF           5.49905          -0.00001           0.00000          -0.00328
 -------------------------------------------------------------------------------

 498 E= 1.0610 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          -0.00002
 TOT  GF           7.54727           0.00000          -0.00000          -0.00425
 -------------------------------------------------------------------------------

 498 E= 1.0610 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02319          -0.00000          -0.00000          -0.00002
 TOT  GF           5.23130          -0.00001          -0.00000          -0.00378
 -------------------------------------------------------------------------------

 498 E= 1.0610 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01920          -0.00000          -0.00000           0.00004
 TOT  GF           4.33803          -0.00007          -0.00000           0.00907
 ===============================================================================

 499 E= 1.0632 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03445           0.00000          -0.00000           0.00004
 TOT  GF           5.23857           0.00001          -0.00000           0.00558
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04951           0.00000           0.00000           0.00004
 TOT  GF           7.36587           0.00000           0.00000           0.00583
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03347           0.00000           0.00000           0.00003
 TOT  GF           5.01222           0.00002           0.00000           0.00476
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02727           0.00000           0.00000          -0.00001
 TOT  GF           4.09800           0.00005           0.00000          -0.00123
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03645          -0.00000           0.00000          -0.00002
 TOT  GF           5.54033          -0.00001           0.00000          -0.00311
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05003           0.00000          -0.00000          -0.00003
 TOT  GF           7.45445           0.00000          -0.00000          -0.00419
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03468          -0.00000          -0.00000          -0.00003
 TOT  GF           5.19876          -0.00001          -0.00000          -0.00369
 -------------------------------------------------------------------------------

 499 E= 1.0632 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02876          -0.00000          -0.00000           0.00006
 TOT  GF           4.32553          -0.00007          -0.00000           0.00942
 ===============================================================================

 500 E= 1.0654 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               0.01021           0.00000          -0.00000           0.00005
 SUM               1.35220           0.00000          -0.00000           0.00001
 MJ= -1/2          0.67610          -0.67607           0.00003          -2.51591
 MJ=  1/2          0.67610           0.67607          -0.00003           2.51592

 500 E= 1.0654 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               0.01784           0.00000          -0.00000          -0.00000
 SUM               2.32039           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.38535          -0.38534          -0.38531          -0.15111
 MJ= -1/2          0.77484           0.00140          -0.38809          -0.31124
 MJ=  1/2          0.77484          -0.00139           0.38809           0.31124
 MJ=  3/2          0.38535           0.38534           0.38531           0.15111

 500 E= 1.0654 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               0.01095           0.00000          -0.00000          -0.00000
 SUM               1.44004           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.13506          -0.13506          -0.27011          -0.00282
 MJ= -3/2          0.31618          -0.04796          -0.45028          -0.00910
 MJ= -1/2          0.26877           0.09379          -0.18128          -0.00377
 MJ=  1/2          0.26877          -0.09379           0.18127           0.00377
 MJ=  3/2          0.31618           0.04796           0.45028           0.00910
 MJ=  5/2          0.13506           0.13506           0.27011           0.00282

 500 E= 1.0654 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               0.00128           0.00000           0.00000          -0.00000
 SUM               0.16699           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01203          -0.01203          -0.03608           0.00021
 MJ= -5/2          0.02427          -0.00040          -0.06047          -0.00011
 MJ= -3/2          0.02215           0.00256          -0.03450          -0.00008
 MJ= -1/2          0.02505          -0.00549          -0.00978           0.00004
 MJ=  1/2          0.02505           0.00549           0.00978          -0.00004
 MJ=  3/2          0.02215          -0.00256           0.03450           0.00008
 MJ=  5/2          0.02427           0.00040           0.06047           0.00011
 MJ=  7/2          0.01203           0.01203           0.03608          -0.00021

 500 E= 1.0654 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04028           0.00000          -0.00000           0.00005
 TOT  GF           5.27962           0.00001          -0.00000           0.00511
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.00231           0.00000          -0.00000           0.00005
 SUM               0.30361           0.00000          -0.00000           0.00001
 MJ= -1/2          0.15181          -0.15180           0.00001          -0.81760
 MJ=  1/2          0.15181           0.15180          -0.00001           0.81761

 500 E= 1.0654 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               0.00799           0.00000          -0.00000          -0.00000
 SUM               1.03515           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.17187          -0.17186          -0.17183          -0.17033
 MJ= -1/2          0.34571           0.00067          -0.17316          -0.35301
 MJ=  1/2          0.34571          -0.00067           0.17316           0.35301
 MJ=  3/2          0.17187           0.17186           0.17183           0.17033

 500 E= 1.0654 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               0.04575           0.00000           0.00000           0.00000
 SUM               5.73545           0.00000           0.00000           0.00000
 MJ= -5/2          0.56708          -0.56706          -1.13379          -0.32720
 MJ= -3/2          1.18147          -0.07461          -1.73442          -0.67241
 MJ= -1/2          1.11916           0.13169          -0.62527          -0.22937
 MJ=  1/2          1.11917          -0.13169           0.62528           0.22937
 MJ=  3/2          1.18147           0.07461           1.73442           0.67240
 MJ=  5/2          0.56708           0.56706           1.13379           0.32720

 500 E= 1.0654 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               0.00148           0.00000           0.00000          -0.00000
 SUM               0.19354           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01411          -0.01411          -0.04234           0.00015
 MJ= -5/2          0.02791           0.00014          -0.06983          -0.00029
 MJ= -3/2          0.02527           0.00253          -0.03917          -0.00017
 MJ= -1/2          0.02948          -0.00679          -0.01134           0.00001
 MJ=  1/2          0.02948           0.00679           0.01134          -0.00001
 MJ=  3/2          0.02527          -0.00253           0.03917           0.00017
 MJ=  5/2          0.02791          -0.00014           0.06983           0.00029
 MJ=  7/2          0.01411           0.01411           0.04234          -0.00015

 500 E= 1.0654 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05754           0.00000           0.00000           0.00005
 TOT  GF           7.26775           0.00000           0.00000           0.00580
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.00264           0.00000          -0.00000           0.00004
 SUM               0.34652           0.00000          -0.00000           0.00000
 MJ= -1/2          0.17326          -0.17325           0.00001          -0.95021
 MJ=  1/2          0.17326           0.17325          -0.00001           0.95021

 500 E= 1.0654 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               0.00857           0.00000          -0.00000          -0.00000
 SUM               1.11046           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.18421          -0.18420          -0.18418          -0.16924
 MJ= -1/2          0.37102           0.00088          -0.18593          -0.35280
 MJ=  1/2          0.37102          -0.00088           0.18593           0.35280
 MJ=  3/2          0.18421           0.18420           0.18418           0.16924

 500 E= 1.0654 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               0.02636           0.00000           0.00000           0.00000
 SUM               3.33653           0.00002           0.00000           0.00000
 MJ= -5/2          0.32514          -0.32513          -0.65002          -0.24874
 MJ= -3/2          0.70400          -0.07272          -1.01929          -0.52408
 MJ= -1/2          0.63912           0.13108          -0.38499          -0.18101
 MJ=  1/2          0.63912          -0.13107           0.38499           0.18101
 MJ=  3/2          0.70400           0.07273           1.01928           0.52408
 MJ=  5/2          0.32515           0.32513           0.65003           0.24874

 500 E= 1.0654 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               0.00140           0.00000           0.00000          -0.00000
 SUM               0.18308           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01334          -0.01334          -0.04002           0.00016
 MJ= -5/2          0.02641           0.00010          -0.06607          -0.00024
 MJ= -3/2          0.02393           0.00241          -0.03710          -0.00014
 MJ= -1/2          0.02786          -0.00638          -0.01074           0.00002
 MJ=  1/2          0.02786           0.00638           0.01074          -0.00002
 MJ=  3/2          0.02393          -0.00241           0.03710           0.00014
 MJ=  5/2          0.02641          -0.00010           0.06607           0.00024
 MJ=  7/2          0.01334           0.01334           0.04002          -0.00016

 500 E= 1.0654 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03897           0.00000           0.00000           0.00004
 TOT  GF           4.97659           0.00002           0.00000           0.00470
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.00296           0.00000           0.00000          -0.00001
 SUM               0.38992           0.00000           0.00000          -0.00000
 MJ= -1/2          0.19496          -0.19495           0.00001          -1.09873
 MJ=  1/2          0.19496           0.19495          -0.00001           1.09872

 500 E= 1.0654 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               0.00904          -0.00000          -0.00000           0.00000
 SUM               1.17170          -0.00000          -0.00000           0.00000
 MJ= -3/2          0.19422          -0.19422          -0.19419          -0.16865
 MJ= -1/2          0.39163           0.00107          -0.19633          -0.35351
 MJ=  1/2          0.39163          -0.00107           0.19633           0.35351
 MJ=  3/2          0.19422           0.19422           0.19419           0.16864

 500 E= 1.0654 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               0.01845           0.00000           0.00000           0.00000
 SUM               2.34871           0.00005           0.00000           0.00000
 MJ= -5/2          0.22782          -0.22781          -0.45543          -0.21430
 MJ= -3/2          0.50001          -0.05937          -0.72004          -0.45499
 MJ= -1/2          0.44652           0.10647          -0.27641          -0.15784
 MJ=  1/2          0.44652          -0.10645           0.27640           0.15784
 MJ=  3/2          0.50001           0.05939           0.72004           0.45499
 MJ=  5/2          0.22783           0.22782           0.45545           0.21431

 500 E= 1.0654 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               0.00133           0.00000           0.00000          -0.00000
 SUM               0.17343           0.00000           0.00000          -0.00000
 MJ= -7/2          0.01263          -0.01263          -0.03789           0.00018
 MJ= -5/2          0.02502           0.00008          -0.06259          -0.00020
 MJ= -3/2          0.02269           0.00228          -0.03518          -0.00011
 MJ= -1/2          0.02637          -0.00601          -0.01018           0.00003
 MJ=  1/2          0.02637           0.00601           0.01018          -0.00003
 MJ=  3/2          0.02269          -0.00228           0.03518           0.00011
 MJ=  5/2          0.02502          -0.00008           0.06259           0.00020
 MJ=  7/2          0.01263           0.01263           0.03789          -0.00018

 500 E= 1.0654 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03178           0.00000           0.00000          -0.00001
 TOT  GF           4.08375           0.00005           0.00000          -0.00144
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.01000          -0.00000           0.00000          -0.00003
 SUM               1.31970          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.65985          -0.65982           0.00003          -2.45317
 MJ=  1/2          0.65985           0.65982          -0.00003           2.45317

 500 E= 1.0654 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               0.01852          -0.00000           0.00000           0.00000
 SUM               2.40901          -0.00000           0.00000           0.00000
 MJ= -3/2          0.40011          -0.40011          -0.40007          -0.15580
 MJ= -1/2          0.80439           0.00140          -0.40286          -0.32075
 MJ=  1/2          0.80439          -0.00141           0.40286           0.32075
 MJ=  3/2          0.40011           0.40011           0.40007           0.15580

 500 E= 1.0654 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               0.01257          -0.00000           0.00000           0.00000
 SUM               1.65276          -0.00000           0.00000           0.00000
 MJ= -5/2          0.15423          -0.15423          -0.30845          -0.00321
 MJ= -3/2          0.36506          -0.05853          -0.51830          -0.01036
 MJ= -1/2          0.30710           0.11492          -0.21100          -0.00435
 MJ=  1/2          0.30710          -0.11492           0.21100           0.00435
 MJ=  3/2          0.36506           0.05853           0.51830           0.01036
 MJ=  5/2          0.15423           0.15423           0.30845           0.00321

 500 E= 1.0654 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               0.00153          -0.00000          -0.00000           0.00000
 SUM               0.20022          -0.00000          -0.00000           0.00000
 MJ= -7/2          0.01393          -0.01393          -0.04180           0.00020
 MJ= -5/2          0.02982          -0.00217          -0.07345          -0.00021
 MJ= -3/2          0.02733           0.00467          -0.04334          -0.00018
 MJ= -1/2          0.02903          -0.00636          -0.01133           0.00003
 MJ=  1/2          0.02903           0.00636           0.01133          -0.00003
 MJ=  3/2          0.02733          -0.00467           0.04333           0.00018
 MJ=  5/2          0.02982           0.00217           0.07345           0.00021
 MJ=  7/2          0.01393           0.01393           0.04180          -0.00020

 500 E= 1.0654 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04261          -0.00000           0.00000          -0.00002
 TOT  GF           5.58169          -0.00001           0.00000          -0.00294
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.00260          -0.00000           0.00000          -0.00003
 SUM               0.34076          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.17038          -0.17037           0.00001          -0.90783
 MJ=  1/2          0.17038           0.17037          -0.00001           0.90782

 500 E= 1.0654 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               0.00825          -0.00000           0.00000           0.00000
 SUM               1.06942          -0.00000           0.00000           0.00000
 MJ= -3/2          0.17746          -0.17745          -0.17742          -0.17283
 MJ= -1/2          0.35725           0.00079          -0.17899          -0.35874
 MJ=  1/2          0.35725          -0.00079           0.17899           0.35874
 MJ=  3/2          0.17746           0.17745           0.17742           0.17283

 500 E= 1.0654 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               0.04555           0.00000          -0.00000          -0.00000
 SUM               5.72492           0.00000          -0.00000          -0.00000
 MJ= -5/2          0.57586          -0.57584          -1.15134          -0.33458
 MJ= -3/2          1.14969          -0.02534          -1.71140          -0.66783
 MJ= -1/2          1.13691           0.03375          -0.58518          -0.22468
 MJ=  1/2          1.13690          -0.03375           0.58517           0.22468
 MJ=  3/2          1.14969           0.02534           1.71140           0.66783
 MJ=  5/2          0.57586           0.57584           1.15134           0.33458

 500 E= 1.0654 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               0.00176          -0.00000          -0.00000           0.00000
 SUM               0.23060          -0.00000          -0.00000           0.00000
 MJ= -7/2          0.01619          -0.01619          -0.04857           0.00012
 MJ= -5/2          0.03416          -0.00199          -0.08439          -0.00042
 MJ= -3/2          0.03114           0.00502          -0.04921          -0.00030
 MJ= -1/2          0.03381          -0.00769          -0.01306          -0.00000
 MJ=  1/2          0.03381           0.00769           0.01306           0.00000
 MJ=  3/2          0.03114          -0.00502           0.04921           0.00030
 MJ=  5/2          0.03416           0.00199           0.08439           0.00042
 MJ=  7/2          0.01619           0.01619           0.04857          -0.00012

 500 E= 1.0654 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05817           0.00000          -0.00000          -0.00003
 TOT  GF           7.36569           0.00000          -0.00000          -0.00413
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.00296          -0.00000           0.00000          -0.00003
 SUM               0.38783          -0.00000           0.00000          -0.00000
 MJ= -1/2          0.19392          -0.19391           0.00001          -1.05397
 MJ=  1/2          0.19392           0.19391          -0.00001           1.05397

 500 E= 1.0654 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               0.00886          -0.00000           0.00000           0.00000
 SUM               1.14832          -0.00000           0.00000           0.00000
 MJ= -3/2          0.19039          -0.19039          -0.19036          -0.17215
 MJ= -1/2          0.38377           0.00101          -0.19236          -0.35938
 MJ=  1/2          0.38377          -0.00101           0.19236           0.35938
 MJ=  3/2          0.19039           0.19039           0.19036           0.17215

 500 E= 1.0654 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               0.02690          -0.00000          -0.00000          -0.00000
 SUM               3.41381          -0.00001          -0.00000          -0.00000
 MJ= -5/2          0.33638          -0.33637          -0.67250          -0.25856
 MJ= -3/2          0.70896          -0.05570          -1.03523          -0.53460
 MJ= -1/2          0.66156           0.09738          -0.37936          -0.18315
 MJ=  1/2          0.66156          -0.09739           0.37936           0.18315
 MJ=  3/2          0.70896           0.05569           1.03524           0.53460
 MJ=  5/2          0.33638           0.33637           0.67249           0.25856

 500 E= 1.0654 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               0.00167           0.00000          -0.00000          -0.00000
 SUM               0.21802           0.00000          -0.00000           0.00000
 MJ= -7/2          0.01531          -0.01531          -0.04594           0.00014
 MJ= -5/2          0.03228          -0.00186          -0.07977          -0.00036
 MJ= -3/2          0.02944           0.00471          -0.04652          -0.00026
 MJ= -1/2          0.03197          -0.00724          -0.01236           0.00001
 MJ=  1/2          0.03197           0.00724           0.01236          -0.00001
 MJ=  3/2          0.02944          -0.00471           0.04652           0.00026
 MJ=  5/2          0.03228           0.00186           0.07977           0.00036
 MJ=  7/2          0.01531           0.01531           0.04594          -0.00014

 500 E= 1.0654 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04039          -0.00000          -0.00000          -0.00003
 TOT  GF           5.16798          -0.00001          -0.00000          -0.00361
 -------------------------------------------------------------------------------

 500 E= 1.0654 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               0.00331           0.00000          -0.00000           0.00008
 SUM               0.43472           0.00000          -0.00000           0.00001
 MJ= -1/2          0.21736          -0.21735           0.00001          -1.21495
 MJ=  1/2          0.21736           0.21735          -0.00001           1.21496

 500 E= 1.0654 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               0.00934           0.00000          -0.00000          -0.00000
 SUM               1.21093           0.00000          -0.00000          -0.00000
 MJ= -3/2          0.20063          -0.20062          -0.20060          -0.17163
 MJ= -1/2          0.40484           0.00121          -0.20300          -0.36023
 MJ=  1/2          0.40484          -0.00120           0.20300           0.36023
 MJ=  3/2          0.20063           0.20062           0.20060           0.17163

 500 E= 1.0654 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               0.01930          -0.00000          -0.00000          -0.00001
 SUM               2.46224          -0.00007          -0.00000          -0.00000
 MJ= -5/2          0.24069          -0.24068          -0.48116          -0.22668
 MJ= -3/2          0.51843          -0.05281          -0.75094          -0.47486
 MJ= -1/2          0.47200           0.09332          -0.28257          -0.16384
 MJ=  1/2          0.47200          -0.09334           0.28258           0.16385
 MJ=  3/2          0.51843           0.05279           0.75095           0.47487
 MJ=  5/2          0.24068           0.24067           0.48113           0.22667

 500 E= 1.0654 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               0.00158           0.00000          -0.00000          -0.00000
 SUM               0.20625           0.00000          -0.00000          -0.00000
 MJ= -7/2          0.01449          -0.01449          -0.04348           0.00016
 MJ= -5/2          0.03052          -0.00173          -0.07544          -0.00030
 MJ= -3/2          0.02785           0.00443          -0.04399          -0.00022
 MJ= -1/2          0.03026          -0.00683          -0.01171           0.00001
 MJ=  1/2          0.03026           0.00683           0.01171          -0.00001
 MJ=  3/2          0.02785          -0.00442           0.04399           0.00022
 MJ=  5/2          0.03052           0.00173           0.07544           0.00030
 MJ=  7/2          0.01449           0.01449           0.04348          -0.00016

 500 E= 1.0654 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03352          -0.00000          -0.00000           0.00007
 TOT  GF           4.31414          -0.00007          -0.00000           0.00977
 -------------------------------------------------------------------------------
 TOT DOS          10.99939
     INT           0.08573           0.00000          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    206.577 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        207.098 sec
                         WALL       207.119 sec

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

          program stopped regularly via STOP_REGULAR

