 

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


          programm execution  on    15/12/2025    at   12:11:16

          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  2.49378024728910  2.83541660247987
                    2  2.53861319303651  2.88639145435323


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.45405   2.49378    721   2.83542   0.020635694
           2    714   2.49773   2.53861    721   2.88639   0.020660441

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



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

    1    0.000001  -25.999933    0.000000    -43.999856    0.000000    -45.999847    0.000000
   31    0.000002  -25.999875    0.000000    -43.999733    0.000000    -45.999715    0.000000
   61    0.000003  -25.999768    0.000000    -43.999503    0.000000    -45.999470    0.000000
   91    0.000006  -25.999569    0.000000    -43.999076    0.000000    -45.999014    0.000000
  121    0.000012  -25.999199    0.000000    -43.998281    0.000000    -45.998165    0.000000
  151    0.000022  -25.998511    0.000000    -43.996802    0.000000    -45.996586    0.000000
  181    0.000041  -25.997232    0.000000    -43.994051    0.000000    -45.993649    0.000000
  211    0.000076  -25.994855    0.000000    -43.988934    0.000000    -45.988184    0.000000
  241    0.000142  -25.990438    0.000000    -43.979412    0.000000    -45.978015    0.000000
  271    0.000263  -25.982224    0.000000    -43.961691    0.000000    -45.959085    0.000000
  301    0.000488  -25.966946    0.000000    -43.928688    0.000000    -45.923827    0.000000
  331    0.000907  -25.938504    0.000000    -43.867170    0.000000    -45.858096    0.000000
  361    0.001684  -25.885489    0.000000    -43.752331    0.000000    -45.735373    0.000000
  391    0.003127  -25.786475    0.000000    -43.537559    0.000000    -45.505836    0.000000
  421    0.005808  -25.601087    0.000000    -43.135575    0.000000    -45.076288    0.000000
  451    0.010787  -25.253630    0.000000    -42.387083    0.000000    -44.277232    0.000000
  481    0.020033  -24.607090    0.000000    -41.025161    0.000000    -42.827097    0.000000
  511    0.037205  -23.440710    0.000000    -38.684372    0.000000    -40.345725   -0.000000
  541    0.069098  -21.486916    0.000001    -34.990706    0.000000    -36.444023   -0.000000
  571    0.128328  -18.536235    0.000001    -29.670281    0.000001    -30.844962    0.000003
  601    0.238331  -14.491212    0.000005    -22.903400    0.000009    -23.747337    0.000053
  631    0.442629   -9.656845    0.000008    -15.639365    0.000120    -16.093638    0.000698
  661    0.822051   -5.210026   -0.000001     -8.628175    0.000374     -8.644704    0.001642
  691    1.526715   -1.837618    0.000124     -2.836537    0.000627     -2.690796    0.002491
  721    2.835417    0.043092   -0.000402     -0.151766    0.000239      0.018258    0.000992
  721    2.835417    0.043092   -0.000402     -0.151766    0.000239      0.018258    0.000992

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

    1    0.000001  -47.999837    0.000000    -25.999933   -0.000000    -43.999856    0.000000
   31    0.000002  -47.999697   -0.000000    -25.999875   -0.000000    -43.999733    0.000000
   61    0.000003  -47.999435   -0.000000    -25.999768   -0.000000    -43.999502    0.000000
   91    0.000006  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074    0.000000
  121    0.000012  -47.998045   -0.000000    -25.999196   -0.000000    -43.998276    0.000000
  151    0.000022  -47.996364   -0.000000    -25.998506   -0.000000    -43.996791    0.000000
  181    0.000041  -47.993234   -0.000000    -25.997221   -0.000000    -43.994026    0.000000
  211    0.000076  -47.987411   -0.000000    -25.994831   -0.000000    -43.988878    0.000000
  241    0.000142  -47.976573   -0.000000    -25.990385   -0.000000    -43.979294    0.000000
  271    0.000263  -47.956396   -0.000000    -25.982112   -0.000000    -43.961441    0.000000
  301    0.000488  -47.918811   -0.000000    -25.966712   -0.000000    -43.928169    0.000000
  331    0.000907  -47.848731   -0.000000    -25.938023   -0.000000    -43.866102    0.000000
  361    0.001684  -47.717868   -0.000000    -25.884506   -0.000000    -43.750147    0.000000
  391    0.003127  -47.473086   -0.000000    -25.784474   -0.000000    -43.533121    0.000000
  421    0.005808  -47.015097   -0.000000    -25.597033   -0.000000    -43.126619    0.000000
  451    0.010787  -46.163971   -0.000000    -25.245471   -0.000000    -42.369301    0.000000
  481    0.020033  -44.623335   -0.000000    -24.590993   -0.000000    -40.991293    0.000000
  511    0.037205  -41.998071   -0.000000    -23.410631   -0.000000    -38.624860    0.000000
  541    0.069098  -37.882546   -0.000000    -21.436208   -0.000000    -34.895469    0.000000
  571    0.128328  -31.995240    0.000010    -18.459388   -0.000000    -29.534401    0.000002
  601    0.238331  -24.549058    0.000141    -14.388605   -0.000001    -22.737817    0.000002
  631    0.442629  -16.473104    0.001676     -9.541827   -0.000002    -15.469689    0.000015
  661    0.822051   -8.577589    0.003183     -5.123310    0.000002     -8.474376    0.000059
  691    1.526715   -2.526070    0.004195     -1.763089    0.000016     -2.733000    0.000109
  721    2.835417    0.180154    0.000806      0.118008    0.000674     -0.084348    0.000769
  721    2.835417    0.180154    0.000806      0.118008    0.000674     -0.084348    0.000769

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

    1    0.000001  -45.999847    0.000000    -47.999837    0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999011    0.000000    -47.998947    0.000000
  121    0.000012  -45.998160    0.000000    -47.998040    0.000000
  151    0.000022  -45.996574    0.000000    -47.996350    0.000000
  181    0.000041  -45.993622    0.000000    -47.993205    0.000000
  211    0.000076  -45.988124    0.000000    -47.987346    0.000000
  241    0.000142  -45.977887    0.000000    -47.976436    0.000000
  271    0.000263  -45.958817    0.000000    -47.956108    0.000000
  301    0.000488  -45.923271    0.000000    -47.918212    0.000000
  331    0.000907  -45.856951    0.000000    -47.847499    0.000000
  361    0.001684  -45.733033    0.000000    -47.715353    0.000000
  391    0.003127  -45.501082    0.000000    -47.467980    0.000000
  421    0.005808  -45.066698    0.000000    -47.004808    0.000000
  451    0.010787  -44.258224    0.000000    -46.143617    0.000000
  481    0.020033  -42.791029    0.000000    -44.584854    0.000000
  511    0.037205  -40.282642    0.000000    -41.931027    0.000001
  541    0.069098  -36.343290    0.000001    -37.775597    0.000001
  571    0.128328  -30.701621    0.000000    -31.843008   -0.000022
  601    0.238331  -23.572965   -0.000019    -24.363148   -0.000375
  631    0.442629  -15.911627   -0.000264    -16.274869   -0.004413
  661    0.822051   -8.478454   -0.000582     -8.394536   -0.008047
  691    1.526715   -2.586095   -0.000852     -2.413308   -0.010402
  721    2.835417    0.086330    0.000278      0.254653   -0.001372
  721    2.835417    0.086330    0.000278      0.254653   -0.001372
  

                   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 2.8354  1   4                     1    1   1
                                               1 Al     3 0.45
                                               2 Ti     4 0.07
                                               3 V      5 0.21
                                               4 Cr     6 0.27
     2   4   2     0    0    0 2.8864  1   4                     2    1   2
                                               5 Al     3 0.05
                                               6 Ti     4 0.43
                                               7 V      5 0.29
                                               8 Cr     6 0.23
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    4   3  10   1   2.4938  2.8354   1  0.450   1
     2  Ti_1    4   4  18   1   2.4938  2.8354   1  0.071   1
     3  V_1     4   5  18   1   2.4938  2.8354   1  0.208   1
     4  Cr_1    4   6  18   1   2.4938  2.8354   1  0.271   1
     5  Al_2    4   3  10   2   2.5386  2.8864   1  0.050   2
     6  Ti_2    4   4  18   2   2.5386  2.8864   1  0.429   2
     7  V_2     4   5  18   2   2.5386  2.8864   1  0.292   2
     8  Cr_2    4   6  18   2   2.5386  2.8864   1  0.229   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     :   -0.035095
          E_max     :    1.067385
          Im(E)     :    0.010000
          E_Fermi   :    0.699891
  

 *******************************************************************************
                                   <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_eta0.8.pot_new
          DOS       :  (10) AlTiVCr_eta0.8_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    -109.38721013    -0.99720451    -0.00001121
                -0.00001121  -109.38722134
   1   1s1/2  1/2  -1   1    -109.38721013     0.99720451     0.00001121
                 0.00001121  -109.38719892     0.00000000
   1   2s1/2 -1/2  -1   1      -6.75098225    -0.99962127    -0.00001238
                -0.00001238    -6.75099463
   1   2s1/2  1/2  -1   1      -6.75098225     0.99962127     0.00001238
                 0.00001238    -6.75096987     0.00000000
   1   2p3/2 -3/2  -2   1      -3.96173284    -0.99958047    -0.00001460
                -0.00001460    -3.96174745
   1   2p3/2 -1/2  -2   1      -3.96173284    -0.33319349    -0.00000487    -0.00001376
                -0.00000487    -3.96173771
                 0.00000001    -3.96173771
                 0.00000000    -3.96173771
   1   2p1/2 -1/2   1   1      -3.99405469     0.33298192     0.00000486    -0.00001376
                 0.00000486    -3.99404983
                -0.00000001    -3.99404983
                -0.00000000    -3.99404983
   1   2p3/2  1/2  -2   1      -3.96173284     0.33319349     0.00000487    -0.00001376
                 0.00000487    -3.96172798
                 0.00000001    -3.96172797
            ******************************
   1   2p1/2  1/2   1   1      -3.99405469    -0.33298192    -0.00000486    -0.00001376
                -0.00000486    -3.99405955
                -0.00000001    -3.99405956
                 0.00000000    -3.99405956
   1   2p3/2  3/2  -2   1      -3.96173284     0.99958047     0.00001460
                 0.00001460    -3.96171824    -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    -109.38722135      -345271.422    -0.997
   1   1s1/2  1/2  -1   2    -109.38719890       345271.439     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75099463       -23336.908    -1.000
   1   2s1/2  1/2  -1   3      -6.75096987        23336.898     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.96174745        -3543.831    -1.000
   1   2p3/2 -1/2  -2   4      -3.96173771        -1182.171    -0.332
   1   2p1/2 -1/2   1   5      -3.99404983        -6004.219     0.332
   1   2p3/2  1/2  -2   3      -3.96172797         1180.385     0.334
   1   2p1/2  1/2   1   3      -3.99405956         6006.003    -0.334
   1   2p3/2  3/2  -2   3      -3.96171824         3543.832     1.000
                                                      0.000     0.000

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


          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    -355.61973518    -0.99175391    -0.00000409
                -0.00000409  -355.61973927
   2   1s1/2  1/2  -1   1    -355.61973518     0.99175391     0.00000409
                 0.00000409  -355.61973108     0.00000000
   2   2s1/2 -1/2  -1   1     -38.13024685    -0.99856830    -0.00013983
                -0.00013983   -38.13038668
   2   2s1/2  1/2  -1   1     -38.13024685     0.99856830     0.00013983
                 0.00013983   -38.13010702     0.00000000
   2   2p3/2 -3/2  -2   1     -31.26310630    -0.99832685    -0.00011185
                -0.00011185   -31.26321816
   2   2p3/2 -1/2  -2   1     -31.26310630    -0.33277562    -0.00003728    -0.00010453
                -0.00003728   -31.26314359
                 0.00000003   -31.26314356
                 0.00000000   -31.26314356
   2   2p1/2 -1/2   1   1     -31.68610724     0.33192415     0.00003660    -0.00010453
                 0.00003660   -31.68607065
                -0.00000003   -31.68607067
                -0.00000000   -31.68607067
   2   2p3/2  1/2  -2   1     -31.26310630     0.33277562     0.00003728    -0.00010453
                 0.00003728   -31.26306902
                 0.00000003   -31.26306899
            ******************************
   2   2p1/2  1/2   1   1     -31.68610724    -0.33192415    -0.00003660    -0.00010453
                -0.00003660   -31.68614384
                -0.00000003   -31.68614387
                 0.00000000   -31.68614387
   2   2p3/2  3/2  -2   1     -31.26310630     0.99832685     0.00011185
                 0.00011185   -31.26299445     0.00000000
   2   3s1/2 -1/2  -1   1      -3.36789936    -0.99970436    -0.00040710
                -0.00040710    -3.36830646
   2   3s1/2  1/2  -1   1      -3.36789936     0.99970436     0.00040710
                 0.00040710    -3.36749225     0.00000000
   2   3p3/2 -3/2  -2   1      -1.63600447    -0.99970121    -0.00040312
                -0.00040312    -1.63640760
   2   3p3/2 -1/2  -2   1      -1.63600447    -0.33323374    -0.00013437    -0.00038028
                -0.00013437    -1.63613885
                 0.00000301    -1.63613584
                 0.00000001    -1.63613583
   2   3p1/2 -1/2   1   1      -1.68409586     0.33308082     0.00013450    -0.00038028
                 0.00013450    -1.68396136
                -0.00000301    -1.68396436
                -0.00000001    -1.68396437
   2   3p3/2  1/2  -2   1      -1.63600447     0.33323374     0.00013437    -0.00038028
                 0.00013437    -1.63587010
                 0.00000301    -1.63586709
            ******************************
   2   3p1/2  1/2   1   1      -1.68409586    -0.33308082    -0.00013450    -0.00038028
                -0.00013450    -1.68423037
                -0.00000301    -1.68423337
                 0.00000001    -1.68423337
   2   3p3/2  3/2  -2   1      -1.63600447     0.99970121     0.00040312
                 0.00040312    -1.63560135    -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    -355.61973929     -1761355.534    -0.992
   2   1s1/2  1/2  -1   2    -355.61973107      1761355.572     0.992
                                                      0.039    -0.000

   2   2s1/2 -1/2  -1   8     -38.13038673      -154129.168    -0.999
   2   2s1/2  1/2  -1   3     -38.13010698       154130.658     0.999
                                                      1.490    -0.000

   2   2p3/2 -3/2  -2  10     -31.26321828       -25846.348    -0.998
   2   2p3/2 -1/2  -2   3     -31.26314360        -8619.316    -0.332
   2   2p1/2 -1/2   1   5     -31.68607065       -45064.419     0.331
   2   2p3/2  1/2  -2   3     -31.26306895         8611.673     0.333
   2   2p1/2  1/2   1   3     -31.68614389        45071.806    -0.332
   2   2p3/2  3/2  -2   3     -31.26299433        25846.601     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36830611       -21220.554    -1.000
   2   3s1/2  1/2  -1   3      -3.36749260        21220.299     1.000
                                                     -0.255     0.000

   2   3p3/2 -3/2  -2  14      -1.63640566        -2966.193    -1.000
   2   3p3/2 -1/2  -2   4      -1.63613521        -1002.953    -0.318
   2   3p1/2 -1/2   1   5      -1.68396490        -5172.506     0.318
   2   3p3/2  1/2  -2   3      -1.63586778          975.161     0.348
   2   3p1/2  1/2   1   3      -1.68423278         5200.359    -0.348
   2   3p3/2  3/2  -2   3      -1.63560329         2966.125     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.264
                                      (S)             1.274
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000606

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   3   1s1/2 -1/2  -1   1    -392.02931531    -0.99096564    -0.00000616
                -0.00000616  -392.02932147
   3   1s1/2  1/2  -1   1    -392.02931531     0.99096564     0.00000616
                 0.00000616  -392.02930916     0.00000000
   3   2s1/2 -1/2  -1   1     -42.98464587    -0.99840671    -0.00068845
                -0.00068845   -42.98533432
   3   2s1/2  1/2  -1   1     -42.98464587     0.99840671     0.00068845
                 0.00068845   -42.98395742     0.00000000
   3   2p3/2 -3/2  -2   1     -35.58871401    -0.99813538    -0.00054248
                -0.00054248   -35.58925649
   3   2p3/2 -1/2  -2   1     -35.58871401    -0.33271179    -0.00018083    -0.00050656
                -0.00018083   -35.58889484
                 0.00000049   -35.58889434
                 0.00000000   -35.58889434
   3   2p1/2 -1/2   1   1     -36.10900652     0.33176164     0.00017720    -0.00050656
                 0.00017720   -36.10882932
                -0.00000049   -36.10882981
                -0.00000000   -36.10882981
   3   2p3/2  1/2  -2   1     -35.58871401     0.33271179     0.00018083    -0.00050656
                 0.00018083   -35.58853318
                 0.00000049   -35.58853269
            ******************************
   3   2p1/2  1/2   1   1     -36.10900652    -0.33176164    -0.00017720    -0.00050656
                -0.00017720   -36.10918372
                -0.00000049   -36.10918421
                 0.00000000   -36.10918421
   3   2p3/2  3/2  -2   1     -35.58871401     0.99813538     0.00054248
                 0.00054248   -35.58817153     0.00000000
   3   3s1/2 -1/2  -1   1      -3.93164549    -0.99966328    -0.00179169
                -0.00179169    -3.93343718
   3   3s1/2  1/2  -1   1      -3.93164549     0.99966328     0.00179169
                 0.00179169    -3.92985381     0.00000000
   3   3p3/2 -3/2  -2   1      -2.01411440    -0.99965538    -0.00175722
                -0.00175722    -2.01587161
   3   3p3/2 -1/2  -2   1      -2.01411440    -0.33321846    -0.00058574    -0.00165881
                -0.00058574    -2.01470014
                 0.00004480    -2.01465534
                 0.00000043    -2.01465491
   3   3p1/2 -1/2   1   1      -2.07553816     0.33304194     0.00058710    -0.00165881
                 0.00058710    -2.07495106
                -0.00004480    -2.07499585
                -0.00000043    -2.07499628
   3   3p3/2  1/2  -2   1      -2.01411440     0.33321846     0.00058574    -0.00165881
                 0.00058574    -2.01352866
                 0.00004480    -2.01348386
            ******************************
   3   3p1/2  1/2   1   1      -2.07553816    -0.33304194    -0.00058710    -0.00165881
                -0.00058710    -2.07612526
                -0.00004480    -2.07617006
                 0.00000043    -2.07616963
   3   3p3/2  3/2  -2   1      -2.01411440     0.99965538     0.00175722
                 0.00175722    -2.01235718    -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    -392.02932150     -2023733.189    -0.991
   3   1s1/2  1/2  -1   2    -392.02930913      2023733.388     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98533455      -180154.203    -0.998
   3   2s1/2  1/2  -1   3     -42.98395721       180161.756     0.998
                                                      7.552    -0.000

   3   2p3/2 -3/2  -2   9     -35.58925716       -30275.473    -0.998
   3   2p3/2 -1/2  -2   3     -35.58889457       -10109.748    -0.331
   3   2p1/2 -1/2   1   5     -36.10882971       -52996.439     0.330
   3   2p3/2  1/2  -2   3     -35.58853248        10074.434     0.335
   3   2p1/2  1/2   1   3     -36.10918432        53030.459    -0.334
   3   2p3/2  3/2  -2   3     -35.58817087        30276.751     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93343652       -25388.207    -1.000
   3   3s1/2  1/2  -1   3      -3.92985447        25385.867     1.000
                                                     -2.340     0.000

   3   3p3/2 -3/2  -2  14      -2.01586750        -3599.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.01465335        -1262.269    -0.281
   3   3p1/2 -1/2   1   5      -2.07499749        -6258.814     0.281
   3   3p3/2  1/2  -2   4      -2.01348632         1146.644     0.383
   3   3p1/2  1/2   1   4      -2.07616799         6374.976    -0.382
   3   3p3/2  3/2  -2   3      -2.01236131         3598.701     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      5.382
                                      (S)             5.412
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001068

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   4   1s1/2 -1/2  -1   1    -430.20356576    -0.99014033    -0.00001326
                -0.00001326  -430.20357902
   4   1s1/2  1/2  -1   1    -430.20356576     0.99014033     0.00001326
                 0.00001326  -430.20355249     0.00000000
   4   2s1/2 -1/2  -1   1     -48.04901776    -0.99823631    -0.00148960
                -0.00148960   -48.05050736
   4   2s1/2  1/2  -1   1     -48.04901776     0.99823631     0.00148960
                 0.00148960   -48.04752815     0.00000000
   4   2p3/2 -3/2  -2   1     -40.10363674    -0.99793365    -0.00116777
                -0.00116777   -40.10480451
   4   2p3/2 -1/2  -2   1     -40.10363674    -0.33264455    -0.00038926    -0.00108982
                -0.00038926   -40.10402600
                 0.00000187   -40.10402412
                 0.00000000   -40.10402412
   4   2p1/2 -1/2   1   1     -40.73722839     0.33159014     0.00038098    -0.00108982
                 0.00038098   -40.73684741
                -0.00000187   -40.73684929
                -0.00000000   -40.73684929
   4   2p3/2  1/2  -2   1     -40.10363674     0.33264455     0.00038926    -0.00108982
                 0.00038926   -40.10324748
                 0.00000187   -40.10324561
            ******************************
   4   2p1/2  1/2   1   1     -40.73722839    -0.33159014    -0.00038098    -0.00108982
                -0.00038098   -40.73760937
                -0.00000187   -40.73761125
                 0.00000000   -40.73761125
   4   2p3/2  3/2  -2   1     -40.10363674     0.99793365     0.00116777
                 0.00116777   -40.10246896     0.00000000
   4   3s1/2 -1/2  -1   1      -4.48866255    -0.99962134    -0.00350492
                -0.00350492    -4.49216747
   4   3s1/2  1/2  -1   1      -4.48866255     0.99962134     0.00350492
                 0.00350492    -4.48515763     0.00000000
   4   3p3/2 -3/2  -2   1      -2.38169557    -0.99960905    -0.00341207
                -0.00341207    -2.38510764
   4   3p3/2 -1/2  -2   1      -2.38169557    -0.33320302    -0.00113736    -0.00322351
                -0.00113736    -2.38283292
                 0.00013547    -2.38269746
                 0.00000201    -2.38269545
   4   3p1/2 -1/2   1   1      -2.45839957     0.33300244     0.00114172    -0.00322351
                 0.00114172    -2.45725785
                -0.00013547    -2.45739332
                -0.00000202    -2.45739533
   4   3p3/2  1/2  -2   1      -2.38169557     0.33320302     0.00113736    -0.00322351
                 0.00113736    -2.38055821
                 0.00013547    -2.38042274
            ******************************
   4   3p1/2  1/2   1   1      -2.45839957    -0.33300244    -0.00114172    -0.00322351
                -0.00114172    -2.45954130
                -0.00013547    -2.45967676
                 0.00000202    -2.45967475
   4   3p3/2  3/2  -2   1      -2.38169557     0.99960905     0.00341207
                 0.00341207    -2.37828350     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    -430.20357908     -2312159.029    -0.990
   4   1s1/2  1/2  -1   2    -430.20355243      2312159.537     0.990
                                                      0.508    -0.000

   4   2s1/2 -1/2  -1   7     -48.05050791      -209100.672    -0.998
   4   2s1/2  1/2  -1   3     -48.04752766       209117.207     0.998
                                                     16.536    -0.000

   4   2p3/2 -3/2  -2   9     -40.10480615       -35185.085    -0.998
   4   2p3/2 -1/2  -2   3     -40.10402469       -11765.322    -0.329
   4   2p1/2 -1/2   1   5     -40.73684908       -61847.928     0.328
   4   2p3/2  1/2  -2   3     -40.10324511        11692.726     0.336
   4   2p1/2  1/2   1   3     -40.73761152        61917.690    -0.335
   4   2p3/2  3/2  -2   3     -40.10246739        35187.877     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49216698       -29942.800    -1.000
   4   3s1/2  1/2  -1   3      -4.48515816        29935.701     1.000
                                                     -7.100     0.000

   4   3p3/2 -3/2  -2  14      -2.38510366        -4285.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38269262        -1549.420    -0.251
   4   3p1/2 -1/2   1   5      -2.45739751        -7439.914     0.251
   4   3p3/2  1/2  -2   4      -2.38042859         1334.484     0.409
   4   3p1/2  1/2   1   4      -2.45967177         7656.446    -0.408
   4   3p3/2  3/2  -2   3      -2.37828758         4283.448     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.899
                                      (S)             9.944
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000826

  ATOM   IT      :     5
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   5   1s1/2 -1/2  -1   1    -109.41299884    -0.99720447     0.00000344
                 0.00000344  -109.41299540
   5   1s1/2  1/2  -1   1    -109.41299884     0.99720447    -0.00000344
                -0.00000344  -109.41300228     0.00000000
   5   2s1/2 -1/2  -1   1      -6.76998173    -0.99962103     0.00000152
                 0.00000152    -6.76998021
   5   2s1/2  1/2  -1   1      -6.76998173     0.99962103    -0.00000152
                -0.00000152    -6.76998324     0.00000000
   5   2p3/2 -3/2  -2   1      -3.98092726    -0.99958009     0.00000130
                 0.00000130    -3.98092596
   5   2p3/2 -1/2  -2   1      -3.98092726    -0.33319336     0.00000043     0.00000124
                 0.00000043    -3.98092683
                 0.00000000    -3.98092683
                -0.00000000    -3.98092683
   5   2p1/2 -1/2   1   1      -4.01328267     0.33298162    -0.00000044     0.00000124
                -0.00000044    -4.01328311
                -0.00000000    -4.01328312
                 0.00000000    -4.01328312
   5   2p3/2  1/2  -2   1      -3.98092726     0.33319336    -0.00000043     0.00000124
                -0.00000043    -3.98092769
                 0.00000000    -3.98092769
            ******************************
   5   2p1/2  1/2   1   1      -4.01328267    -0.33298162     0.00000044     0.00000124
                 0.00000044    -4.01328223
                -0.00000000    -4.01328223
                -0.00000000    -4.01328223
   5   2p3/2  3/2  -2   1      -3.98092726     0.99958009    -0.00000130
                -0.00000130    -3.98092856     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    -109.41299540      -345275.416    -0.997
   5   1s1/2  1/2  -1   2    -109.41300228       345275.437     0.997
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1  12      -6.76998021       -23351.192    -1.000
   5   2s1/2  1/2  -1   2      -6.76998324        23351.218     1.000
                                                      0.026    -0.000

   5   2p3/2 -3/2  -2  18      -3.98092596        -3547.251    -1.000
   5   2p3/2 -1/2  -2   4      -3.98092683        -1182.338    -0.333
   5   2p1/2 -1/2   1   6      -4.01328312        -6010.933     0.333
   5   2p3/2  1/2  -2   3      -3.98092769         1182.497     0.333
   5   2p1/2  1/2   1   3      -4.01328223         6010.768    -0.333
   5   2p3/2  3/2  -2   2      -3.98092856         3547.256     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    5: 10.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   6   1s1/2 -1/2  -1   1    -355.64855889    -0.99175393    -0.00000649
                -0.00000649  -355.64856537
   6   1s1/2  1/2  -1   1    -355.64855889     0.99175393     0.00000649
                 0.00000649  -355.64855240     0.00000000
   6   2s1/2 -1/2  -1   1     -38.16136981    -0.99856831    -0.00002027
                -0.00002027   -38.16139007
   6   2s1/2  1/2  -1   1     -38.16136981     0.99856831     0.00002027
                 0.00002027   -38.16134954     0.00000000
   6   2p3/2 -3/2  -2   1     -31.29398817    -0.99832687    -0.00001872
                -0.00001872   -31.29400689
   6   2p3/2 -1/2  -2   1     -31.29398817    -0.33277562    -0.00000624    -0.00001756
                -0.00000624   -31.29399441
                 0.00000000   -31.29399441
                 0.00000000   -31.29399441
   6   2p1/2 -1/2   1   1     -31.71697686     0.33192417     0.00000617    -0.00001756
                 0.00000617   -31.71697070
                -0.00000000   -31.71697070
                -0.00000000   -31.71697070
   6   2p3/2  1/2  -2   1     -31.29398817     0.33277562     0.00000624    -0.00001756
                 0.00000624   -31.29398193
                 0.00000000   -31.29398192
            ******************************
   6   2p1/2  1/2   1   1     -31.71697686    -0.33192417    -0.00000617    -0.00001756
                -0.00000617   -31.71698303
                -0.00000000   -31.71698303
                 0.00000000   -31.71698303
   6   2p3/2  3/2  -2   1     -31.29398817     0.99832687     0.00001872
                 0.00001872   -31.29396944     0.00000000
   6   3s1/2 -1/2  -1   1      -3.39219523    -0.99970380    -0.00006589
                -0.00006589    -3.39226113
   6   3s1/2  1/2  -1   1      -3.39219523     0.99970380     0.00006589
                 0.00006589    -3.39212934     0.00000000
   6   3p3/2 -3/2  -2   1      -1.65830628    -0.99970028    -0.00007011
                -0.00007011    -1.65837639
   6   3p3/2 -1/2  -2   1      -1.65830628    -0.33323343    -0.00002337    -0.00006595
                -0.00002337    -1.65832965
                 0.00000009    -1.65832956
                 0.00000000    -1.65832956
   6   3p1/2 -1/2   1   1      -1.70657799     0.33308010     0.00002326    -0.00006595
                 0.00002326    -1.70655473
                -0.00000009    -1.70655482
                -0.00000000    -1.70655482
   6   3p3/2  1/2  -2   1      -1.65830628     0.33323343     0.00002337    -0.00006595
                 0.00002337    -1.65828291
                 0.00000009    -1.65828282
            ******************************
   6   3p1/2  1/2   1   1      -1.70657799    -0.33308010    -0.00002326    -0.00006595
                -0.00002326    -1.70660125
                -0.00000009    -1.70660134
                 0.00000000    -1.70660134
   6   3p3/2  3/2  -2   1      -1.65830628     0.99970028     0.00007011
                 0.00007011    -1.65823617     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    -355.64856540     -1761353.638    -0.992
   6   1s1/2  1/2  -1   2    -355.64855237      1761353.696     0.992
                                                      0.058    -0.000

   6   2s1/2 -1/2  -1   8     -38.16139008      -154128.591    -0.999
   6   2s1/2  1/2  -1   2     -38.16134954       154128.749     0.999
                                                      0.158    -0.000

   6   2p3/2 -3/2  -2  10     -31.29400691       -25845.848    -0.998
   6   2p3/2 -1/2  -2   4     -31.29399442        -8615.928    -0.333
   6   2p1/2 -1/2   1   5     -31.71697068       -45066.390     0.332
   6   2p3/2  1/2  -2   3     -31.29398192         8614.646     0.333
   6   2p1/2  1/2   1   3     -31.71698305        45067.647    -0.332
   6   2p3/2  3/2  -2   2     -31.29396942        25845.873     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.39226110       -21258.553    -1.000
   6   3s1/2  1/2  -1   3      -3.39212937        21258.634     1.000
                                                      0.082    -0.000

   6   3p3/2 -3/2  -2  15      -1.65837619        -2974.973    -1.000
   6   3p3/2 -1/2  -2   4      -1.65832950         -994.090    -0.331
   6   3p1/2 -1/2   1   5      -1.70655487        -5199.412     0.331
   6   3p3/2  1/2  -2   3      -1.65828289          989.257     0.336
   6   3p1/2  1/2   1   3      -1.70660129         5204.208    -0.336
   6   3p3/2  3/2  -2   3      -1.65823637         2975.008     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.296
                                      (S)             0.299
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000253

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   7   1s1/2 -1/2  -1   1    -392.05609737    -0.99096564    -0.00000409
                -0.00000409  -392.05610146
   7   1s1/2  1/2  -1   1    -392.05609737     0.99096564     0.00000409
                 0.00000409  -392.05609327     0.00000000
   7   2s1/2 -1/2  -1   1     -43.01207557    -0.99840671     0.00024394
                 0.00024394   -43.01183163
   7   2s1/2  1/2  -1   1     -43.01207557     0.99840671    -0.00024394
                -0.00024394   -43.01231952     0.00000000
   7   2p3/2 -3/2  -2   1     -35.61606071    -0.99813538     0.00018971
                 0.00018971   -35.61587099
   7   2p3/2 -1/2  -2   1     -35.61606071    -0.33271179     0.00006324     0.00017708
                 0.00006324   -35.61599747
                 0.00000006   -35.61599741
                -0.00000000   -35.61599741
   7   2p1/2 -1/2   1   1     -36.13634998     0.33176164    -0.00006193     0.00017708
                -0.00006193   -36.13641191
                -0.00000006   -36.13641197
                 0.00000000   -36.13641197
   7   2p3/2  1/2  -2   1     -35.61606071     0.33271179    -0.00006324     0.00017708
                -0.00006324   -35.61612394
                 0.00000006   -35.61612388
            ******************************
   7   2p1/2  1/2   1   1     -36.13634998    -0.33176164     0.00006193     0.00017708
                 0.00006193   -36.13628806
                -0.00000006   -36.13628812
                -0.00000000   -36.13628812
   7   2p3/2  3/2  -2   1     -35.61606071     0.99813538    -0.00018971
                -0.00018971   -35.61625042     0.00000000
   7   3s1/2 -1/2  -1   1      -3.95461018    -0.99966287     0.00062620
                 0.00062620    -3.95398398
   7   3s1/2  1/2  -1   1      -3.95461018     0.99966287    -0.00062620
                -0.00062620    -3.95523638     0.00000000
   7   3p3/2 -3/2  -2   1      -2.03570162    -0.99965468     0.00060985
                 0.00060985    -2.03509177
   7   3p3/2 -1/2  -2   1      -2.03570162    -0.33321823     0.00020328     0.00057590
                 0.00020328    -2.03549834
                 0.00000539    -2.03549295
                -0.00000002    -2.03549297
   7   3p1/2 -1/2   1   1      -2.09726924     0.33304139    -0.00020390     0.00057590
                -0.00020390    -2.09747314
                -0.00000539    -2.09747852
                 0.00000002    -2.09747851
   7   3p3/2  1/2  -2   1      -2.03570162     0.33321823    -0.00020328     0.00057590
                -0.00020328    -2.03590491
                 0.00000539    -2.03589952
            ******************************
   7   3p1/2  1/2   1   1      -2.09726924    -0.33304139     0.00020390     0.00057590
                 0.00020390    -2.09706534
                -0.00000539    -2.09707073
                -0.00000002    -2.09707075
   7   3p3/2  3/2  -2   1      -2.03570162     0.99965468    -0.00060985
                -0.00060985    -2.03631148    -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   8    -392.05610148     -2023733.629    -0.991
   7   1s1/2  1/2  -1   2    -392.05609326      2023733.604     0.991
                                                     -0.025     0.000

   7   2s1/2 -1/2  -1   7     -43.01183155      -180159.447    -0.998
   7   2s1/2  1/2  -1   3     -43.01231959       180156.711     0.998
                                                     -2.736     0.000

   7   2p3/2 -3/2  -2   9     -35.61587076       -30276.200    -0.998
   7   2p3/2 -1/2  -2   3     -35.61599733       -10085.822    -0.333
   7   2p1/2 -1/2   1   5     -36.13641199       -53019.167     0.332
   7   2p3/2  1/2  -2   3     -35.61612396        10098.170     0.332
   7   2p1/2  1/2   1   3     -36.13628810        53007.290    -0.331
   7   2p3/2  3/2  -2   3     -35.61625065        30275.735     0.998
                                                      0.006     0.000

   7   3s1/2 -1/2  -1  10      -3.95398416       -25415.222    -1.000
   7   3s1/2  1/2  -1   3      -3.95523620        25416.176     1.000
                                                      0.954    -0.000

   7   3p3/2 -3/2  -2  14      -2.03509299        -3605.853    -1.000
   7   3p3/2 -1/2  -2   4      -2.03549342        -1182.527    -0.351
   7   3p1/2 -1/2   1   5      -2.09747819        -6353.168     0.350
   7   3p3/2  1/2  -2   3      -2.03589910         1222.609     0.315
   7   3p1/2  1/2   1   3      -2.09707103         6312.851    -0.315
   7   3p3/2  3/2  -2   3      -2.03631026         3606.092     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.798
                                      (S)            -1.807
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000234

  ATOM   IT      :     8
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY         <S_z>         <B_xc> (Ry)  
   8   1s1/2 -1/2  -1   1    -430.22022903    -0.99014031     0.00001809
                 0.00001809  -430.22021094
   8   1s1/2  1/2  -1   1    -430.22022903     0.99014031    -0.00001809
                -0.00001809  -430.22024713     0.00000000
   8   2s1/2 -1/2  -1   1     -48.06457951    -0.99823630     0.00374706
                 0.00374706   -48.06083246
   8   2s1/2  1/2  -1   1     -48.06457951     0.99823630    -0.00374706
                -0.00374706   -48.06832657     0.00000000
   8   2p3/2 -3/2  -2   1     -40.11927768    -0.99793363     0.00293214
                 0.00293214   -40.11634553
   8   2p3/2 -1/2  -2   1     -40.11927768    -0.33264454     0.00097738     0.00273625
                 0.00097738   -40.11830030
                 0.00001182   -40.11828848
                -0.00000002   -40.11828850
   8   2p1/2 -1/2   1   1     -40.75287723     0.33159013    -0.00095649     0.00273625
                -0.00095649   -40.75383373
                -0.00001182   -40.75384554
                 0.00000002   -40.75384552
   8   2p3/2  1/2  -2   1     -40.11927768     0.33264454    -0.00097738     0.00273625
                -0.00097738   -40.12025506
                 0.00001182   -40.12024324
            ******************************
   8   2p1/2  1/2   1   1     -40.75287723    -0.33159013     0.00095649     0.00273625
                 0.00095649   -40.75192074
                -0.00001182   -40.75193256
                -0.00000002   -40.75193258
   8   2p3/2  3/2  -2   1     -40.11927768     0.99793363    -0.00293214
                -0.00293214   -40.12220982     0.00000000
   8   3s1/2 -1/2  -1   1      -4.50263288    -0.99962114     0.00878851
                 0.00878851    -4.49384437
   8   3s1/2  1/2  -1   1      -4.50263288     0.99962114    -0.00878851
                -0.00878851    -4.51142139     0.00000000
   8   3p3/2 -3/2  -2   1      -2.39492455    -0.99960867     0.00854759
                 0.00854759    -2.38637697
   8   3p3/2 -1/2  -2   1      -2.39492456    -0.33320289     0.00284920     0.00807571
                 0.00284920    -2.39207536
                 0.00084932    -2.39122604
                -0.00003151    -2.39125756
   8   3p1/2 -1/2   1   1      -2.47171244     0.33300215    -0.00286047     0.00807571
                -0.00286047    -2.47457291
                -0.00084932    -2.47542222
                 0.00003164    -2.47539059
   8   3p3/2  1/2  -2   1      -2.39492456     0.33320289    -0.00284920     0.00807571
                -0.00284920    -2.39777375
                 0.00084932    -2.39692444
            ******************************
   8   3p1/2  1/2   1   1      -2.47171244    -0.33300215     0.00286047     0.00807571
                 0.00286047    -2.46885196
                -0.00084932    -2.46970128
                -0.00003164    -2.46973291
   8   3p3/2  3/2  -2   1      -2.39492455     0.99960867    -0.00854759
                -0.00854759    -2.40347214     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    -430.22021086     -2312163.068    -0.990
   8   1s1/2  1/2  -1   2    -430.22024721      2312161.847     0.990
                                                     -1.221     0.000

   8   2s1/2 -1/2  -1   7     -48.06083134      -209131.264    -0.998
   8   2s1/2  1/2  -1   3     -48.06832807       209089.527     0.998
                                                    -41.737     0.000

   8   2p3/2 -3/2  -2   9     -40.11634172       -35190.381    -0.998
   8   2p3/2 -1/2  -2   4     -40.11828739       -11639.054    -0.341
   8   2p1/2 -1/2   1   5     -40.75384627       -61969.990     0.340
   8   2p3/2  1/2  -2   3     -40.12024476        11821.334     0.324
   8   2p1/2  1/2   1   3     -40.75193222        61794.865    -0.323
   8   2p3/2  3/2  -2   3     -40.12221404        35183.332     0.998
                                                      0.107     0.000

   8   3s1/2 -1/2  -1  11      -4.49384538       -29944.207    -1.000
   8   3s1/2  1/2  -1   3      -4.51142061        29962.385     1.000
                                                     18.177    -0.000

   8   3p3/2 -3/2  -2  14      -2.38638551        -4285.987    -1.000
   8   3p3/2 -1/2  -2   4      -2.39129689        -1240.971    -0.508
   8   3p1/2 -1/2   1   5      -2.47535388        -7758.891     0.508
   8   3p3/2  1/2  -2   4      -2.39686725         1787.772     0.116
   8   3p1/2  1/2   1   4      -2.46975734         7207.979    -0.116
   8   3p3/2  3/2  -2   3      -2.40346431         4290.098     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.673
                                      (S)           -24.781
  *********************************************************


          integrated core charge density for atom type    8: 18.00000000
          integrated core  spin  density for atom type    8: -0.00001600


 *******************************************************************************
                                 <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= 1.0608 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01034           0.00003          -0.00000           0.03708
 TOT  GF           4.67824           0.01269          -0.00003          16.78477
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01641           0.00002           0.00000           0.01141
 TOT  GF           7.42869           0.00909           0.00033           5.16485
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01034           0.00007           0.00000           0.00916
 TOT  GF           4.67936           0.03176           0.00068           4.14382
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00810           0.00008           0.00000           0.00537
 TOT  GF           3.66459           0.03446           0.00088           2.43053
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01324          -0.00001           0.00000           0.00937
 TOT  GF           5.99308          -0.00236           0.00002           4.24277
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01631           0.00002           0.00000           0.00047
 TOT  GF           7.38191           0.00879           0.00001           0.21121
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01160          -0.00001          -0.00000           0.00418
 TOT  GF           5.25207          -0.00417          -0.00016           1.89000
 -------------------------------------------------------------------------------

 497 E= 1.0608 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.00988          -0.00016          -0.00000           0.04469
 TOT  GF           4.47067          -0.07310          -0.00211          20.22585
 ===============================================================================

 498 E= 1.0630 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02076           0.00006          -0.00000           0.07409
 TOT  GF           4.71687           0.01290          -0.00003          16.74901
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03251           0.00004           0.00000           0.02293
 TOT  GF           7.28361           0.00921           0.00031           5.21355
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02055           0.00014           0.00000           0.01838
 TOT  GF           4.62331           0.03116           0.00066           4.17414
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01613           0.00015           0.00000           0.01073
 TOT  GF           3.63808           0.03384           0.00086           2.42635
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02661          -0.00001           0.00000           0.01760
 TOT  GF           6.04935          -0.00248           0.00002           3.72111
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03241           0.00004           0.00000           0.00159
 TOT  GF           7.28757           0.00908           0.00001           0.50975
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02314          -0.00002          -0.00000           0.00915
 TOT  GF           5.22144          -0.00372          -0.00015           2.25064
 -------------------------------------------------------------------------------

 498 E= 1.0630 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.01973          -0.00032          -0.00001           0.09110
 TOT  GF           4.45940          -0.07121          -0.00206          21.00539
 ===============================================================================

 499 E= 1.0652 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03127           0.00009          -0.00000           0.11088
 TOT  GF           4.75656           0.01309          -0.00003          16.65266
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04829           0.00006           0.00000           0.03458
 TOT  GF           7.14411           0.00937           0.00030           5.27140
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03065           0.00021           0.00000           0.02769
 TOT  GF           4.56965           0.03061           0.00064           4.21411
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02412           0.00022           0.00001           0.01610
 TOT  GF           3.61295           0.03325           0.00084           2.43197
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04010          -0.00002           0.00000           0.02442
 TOT  GF           6.10681          -0.00266           0.00002           3.09103
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04831           0.00006           0.00000           0.00336
 TOT  GF           7.19851           0.00936           0.00001           0.80143
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03461          -0.00002          -0.00000           0.01490
 TOT  GF           5.19344          -0.00329          -0.00015           2.60438
 -------------------------------------------------------------------------------

 499 E= 1.0652 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02956          -0.00047          -0.00001           0.13925
 TOT  GF           4.45004          -0.06939          -0.00202          21.79656
 ===============================================================================

 500 E= 1.0674 0.0100   L= 0   IT=   1  Al_1      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.01088           0.00004          -0.00000           0.12958
 SUM               1.45196           0.00454          -0.00000           0.01655
 MJ= -1/2          0.72371          -0.72367           0.00003          -2.70532
 MJ=  1/2          0.72825           0.72822          -0.00003           2.72187

 500 E= 1.0674 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               0.01636           0.00003          -0.00000          -0.00024
 SUM               2.12241           0.00431          -0.00003          -0.00003
 MJ= -3/2          0.35140          -0.35140          -0.35136          -0.13971
 MJ= -1/2          0.70910           0.00308          -0.35606          -0.28941
 MJ=  1/2          0.70909          -0.00019           0.35461           0.28883
 MJ=  3/2          0.35282           0.35282           0.35278           0.14026

 500 E= 1.0674 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               0.00846           0.00003           0.00000          -0.00020
 SUM               1.11027           0.00390           0.00000          -0.00003
 MJ= -5/2          0.10401          -0.10401          -0.20801          -0.00218
 MJ= -3/2          0.24327          -0.03550          -0.34714          -0.00711
 MJ= -1/2          0.20743           0.07117          -0.13930          -0.00294
 MJ=  1/2          0.20756          -0.06958           0.13856           0.00292
 MJ=  3/2          0.24320           0.03701           0.34628           0.00708
 MJ=  5/2          0.10481           0.10481           0.20961           0.00220

 500 E= 1.0674 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               0.00086           0.00000           0.00000          -0.00005
 SUM               0.11260           0.00050           0.00000          -0.00001
 MJ= -7/2          0.00856          -0.00856          -0.02568           0.00024
 MJ= -5/2          0.01570           0.00142          -0.03995           0.00007
 MJ= -3/2          0.01407           0.00031          -0.02126           0.00008
 MJ= -1/2          0.01791          -0.00408          -0.00692           0.00006
 MJ=  1/2          0.01796           0.00425           0.00685          -0.00006
 MJ=  3/2          0.01409          -0.00020           0.02123          -0.00008
 MJ=  5/2          0.01566          -0.00129           0.03979          -0.00008
 MJ=  7/2          0.00864           0.00864           0.02593          -0.00024

 500 E= 1.0674 0.0100          IT=   1  Al_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03657           0.00010          -0.00000           0.12909
 TOT  GF           4.79724           0.01326          -0.00003          16.48493
 -------------------------------------------------------------------------------

 500 E= 1.0674 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               0.00186           0.00001          -0.00000           0.04021
 SUM               0.24425           0.00102          -0.00000           0.00531
 MJ= -1/2          0.12162          -0.12161           0.00001          -0.66620
 MJ=  1/2          0.12263           0.12263          -0.00001           0.67151

 500 E= 1.0674 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               0.00754          -0.00000          -0.00000          -0.00046
 SUM               0.97213           0.00001          -0.00005          -0.00006
 MJ= -3/2          0.16157          -0.16156          -0.16154          -0.16440
 MJ= -1/2          0.32452           0.00049          -0.16248          -0.33982
 MJ=  1/2          0.32449          -0.00046           0.16245           0.33979
 MJ=  3/2          0.16155           0.16154           0.16152           0.16437

 500 E= 1.0674 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               0.04562           0.00006           0.00000           0.00076
 SUM               5.66123           0.00804           0.00033           0.00009
 MJ= -5/2          0.54262          -0.54260          -1.08489          -0.30897
 MJ= -3/2          1.21678          -0.15444          -1.74747          -0.66872
 MJ= -1/2          1.06802           0.29242          -0.68008          -0.23213
 MJ=  1/2          1.07566          -0.28772           0.68155           0.23329
 MJ=  3/2          1.21308           0.15535           1.74146           0.66650
 MJ=  5/2          0.54506           0.54504           1.08976           0.31013

 500 E= 1.0674 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               0.00101           0.00000           0.00000          -0.00004
 SUM               0.13252           0.00048           0.00000          -0.00001
 MJ= -7/2          0.01025          -0.01025          -0.03076           0.00019
 MJ= -5/2          0.01825           0.00227          -0.04677          -0.00007
 MJ= -3/2          0.01617          -0.00008          -0.02422           0.00002
 MJ= -1/2          0.02153          -0.00526          -0.00814           0.00004
 MJ=  1/2          0.02157           0.00542           0.00807          -0.00004
 MJ=  3/2          0.01619           0.00019           0.02419          -0.00002
 MJ=  5/2          0.01822          -0.00214           0.04663           0.00007
 MJ=  7/2          0.01033           0.01033           0.03099          -0.00018

 500 E= 1.0674 0.0100          IT=   2  Ti_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05603           0.00007           0.00000           0.04047
 TOT  GF           7.01013           0.00955           0.00029           5.33743
 -------------------------------------------------------------------------------

 500 E= 1.0674 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               0.00214           0.00001          -0.00000           0.03101
 SUM               0.28117           0.00092          -0.00000           0.00409
 MJ= -1/2          0.14012          -0.14012           0.00001          -0.78041
 MJ=  1/2          0.14105           0.14104          -0.00001           0.78450

 500 E= 1.0674 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               0.00806          -0.00000          -0.00000          -0.00033
 SUM               1.03969          -0.00045          -0.00004          -0.00004
 MJ= -3/2          0.17269          -0.17269          -0.17266          -0.16257
 MJ= -1/2          0.34725           0.00055          -0.17387          -0.33784
 MJ=  1/2          0.34723          -0.00082           0.17400           0.33801
 MJ=  3/2          0.17252           0.17252           0.17249           0.16236

 500 E= 1.0674 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               0.02448           0.00023           0.00001           0.00176
 SUM               3.07213           0.02920           0.00066           0.00022
 MJ= -5/2          0.29071          -0.29069          -0.58118          -0.22044
 MJ= -3/2          0.66589          -0.09047          -0.95327          -0.48560
 MJ= -1/2          0.57619           0.18322          -0.37961          -0.17002
 MJ=  1/2          0.57679          -0.17148           0.37404           0.16894
 MJ=  3/2          0.66580           0.10189           0.94743           0.48279
 MJ=  5/2          0.29675           0.29673           0.59325           0.22454

 500 E= 1.0674 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               0.00096           0.00000           0.00000          -0.00004
 SUM               0.12540           0.00041           0.00000          -0.00001
 MJ= -7/2          0.00969          -0.00969          -0.02906           0.00020
 MJ= -5/2          0.01729           0.00208          -0.04427          -0.00004
 MJ= -3/2          0.01534          -0.00004          -0.02299           0.00004
 MJ= -1/2          0.02033          -0.00493          -0.00770           0.00004
 MJ=  1/2          0.02037           0.00507           0.00764          -0.00004
 MJ=  3/2          0.01536           0.00013           0.02297          -0.00004
 MJ=  5/2          0.01726          -0.00198           0.04414           0.00004
 MJ=  7/2          0.00976           0.00976           0.02927          -0.00020

 500 E= 1.0674 0.0100          IT=   3  V_1     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03564           0.00024           0.00001           0.03240
 TOT  GF           4.51838           0.03008           0.00062           4.26249
 -------------------------------------------------------------------------------

 500 E= 1.0674 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               0.00243           0.00001          -0.00000           0.01612
 SUM               0.31976           0.00074          -0.00000           0.00211
 MJ= -1/2          0.15951          -0.15950           0.00001          -0.91303
 MJ=  1/2          0.16025           0.16024          -0.00001           0.91514

 500 E= 1.0674 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               0.00850          -0.00001          -0.00000          -0.00019
 SUM               1.09759          -0.00092          -0.00004          -0.00002
 MJ= -3/2          0.18223          -0.18222          -0.18220          -0.16198
 MJ= -1/2          0.36674           0.00058          -0.18364          -0.33829
 MJ=  1/2          0.36672          -0.00117           0.18392           0.33865
 MJ=  3/2          0.18190           0.18190           0.18187           0.16159

 500 E= 1.0674 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               0.01624           0.00026           0.00001           0.00292
 SUM               2.05285           0.03250           0.00085           0.00036
 MJ= -5/2          0.19311          -0.19310          -0.38604          -0.18098
 MJ= -3/2          0.44522          -0.05956          -0.63780          -0.40148
 MJ= -1/2          0.38506           0.12685          -0.25588          -0.14120
 MJ=  1/2          0.38358          -0.11424           0.24884           0.13892
 MJ=  3/2          0.44625           0.07292           0.63265           0.39836
 MJ=  5/2          0.19963           0.19962           0.39908           0.18673

 500 E= 1.0674 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               0.00091           0.00000           0.00000          -0.00004
 SUM               0.11898           0.00037           0.00000          -0.00001
 MJ= -7/2          0.00918          -0.00918          -0.02754           0.00021
 MJ= -5/2          0.01642           0.00194          -0.04202          -0.00001
 MJ= -3/2          0.01459          -0.00002          -0.02187           0.00005
 MJ= -1/2          0.01926          -0.00464          -0.00731           0.00005
 MJ=  1/2          0.01929           0.00478           0.00726          -0.00005
 MJ=  3/2          0.01460           0.00010           0.02185          -0.00005
 MJ=  5/2          0.01639          -0.00184           0.04190           0.00000
 MJ=  7/2          0.00924           0.00924           0.02773          -0.00021

 500 E= 1.0674 0.0100          IT=   4  Cr_1    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.02808           0.00026           0.00001           0.01881
 TOT  GF           3.58919           0.03269           0.00082           2.44591
 -------------------------------------------------------------------------------

 500 E= 1.0674 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               0.01046           0.00001          -0.00000           0.02677
 SUM               1.39391           0.00065          -0.00000           0.00232
 MJ= -1/2          0.69663          -0.69660           0.00003          -2.59518
 MJ=  1/2          0.69728           0.69725          -0.00003           2.59750

 500 E= 1.0674 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               0.01899          -0.00002           0.00000           0.00019
 SUM               2.46618          -0.00168           0.00004           0.00002
 MJ= -3/2          0.40970          -0.40970          -0.40966          -0.15837
 MJ= -1/2          0.82365           0.00104          -0.41231          -0.32596
 MJ=  1/2          0.82367          -0.00218           0.41289           0.32620
 MJ=  3/2          0.40916           0.40916           0.40912           0.15816

 500 E= 1.0674 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               0.01554          -0.00001          -0.00000           0.00008
 SUM               2.05470          -0.00205          -0.00002           0.00001
 MJ= -5/2          0.18874          -0.18874          -0.37747          -0.00392
 MJ= -3/2          0.46342          -0.08886          -0.65066          -0.01278
 MJ= -1/2          0.37521           0.17385          -0.27452          -0.00558
 MJ=  1/2          0.37585          -0.17456           0.27520           0.00560
 MJ=  3/2          0.46310           0.08787           0.65068           0.01279
 MJ=  5/2          0.18838           0.18838           0.37676           0.00392

 500 E= 1.0674 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               0.00191           0.00000          -0.00000          -0.00002
 SUM               0.25039           0.00018          -0.00000          -0.00000
 MJ= -7/2          0.01590          -0.01590          -0.04771           0.00019
 MJ= -5/2          0.03958          -0.00803          -0.09492          -0.00034
 MJ= -3/2          0.03637           0.01127          -0.06018          -0.00041
 MJ= -1/2          0.03335          -0.00804          -0.01266           0.00003
 MJ=  1/2          0.03331           0.00806           0.01262          -0.00003
 MJ=  3/2          0.03637          -0.01119           0.06014           0.00041
 MJ=  5/2          0.03960           0.00809           0.09494           0.00034
 MJ=  7/2          0.01592           0.01592           0.04776          -0.00019

 500 E= 1.0674 0.0100          IT=   5  Al_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04691          -0.00002           0.00000           0.02702
 TOT  GF           6.16518          -0.00290           0.00002           2.35134
 -------------------------------------------------------------------------------

 500 E= 1.0674 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               0.00274           0.00000          -0.00000           0.00443
 SUM               0.35688           0.00022          -0.00000           0.00107
 MJ= -1/2          0.17833          -0.17832           0.00001          -0.93770
 MJ=  1/2          0.17855           0.17854          -0.00001           0.93877

 500 E= 1.0674 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               0.00860          -0.00001           0.00000           0.00030
 SUM               1.11056          -0.00139           0.00002           0.00004
 MJ= -3/2          0.18434          -0.18434          -0.18431          -0.17509
 MJ= -1/2          0.37116           0.00052          -0.18581          -0.36364
 MJ=  1/2          0.37117          -0.00146           0.18629           0.36412
 MJ=  3/2          0.18389           0.18388           0.18385           0.17465

 500 E= 1.0674 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               0.04266           0.00008          -0.00000          -0.00014
 SUM               5.36110           0.01058          -0.00000          -0.00002
 MJ= -5/2          0.55168          -0.55165          -1.10298          -0.32361
 MJ= -3/2          1.03559           0.04448          -1.57520          -0.62029
 MJ= -1/2          1.09422          -0.09669          -0.49861          -0.20541
 MJ=  1/2          1.08757           0.09960           0.49384           0.20380
 MJ=  3/2          1.03891          -0.03826           1.57706           0.62105
 MJ=  5/2          0.55313           0.55311           1.10589           0.32444

 500 E= 1.0674 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               0.00218           0.00000          -0.00000          -0.00002
 SUM               0.28609           0.00024          -0.00000          -0.00000
 MJ= -7/2          0.01822          -0.01822          -0.05465           0.00011
 MJ= -5/2          0.04517          -0.00896          -0.10843          -0.00057
 MJ= -3/2          0.04139           0.01274          -0.06846          -0.00056
 MJ= -1/2          0.03826          -0.00936          -0.01445          -0.00000
 MJ=  1/2          0.03823           0.00942           0.01440           0.00000
 MJ=  3/2          0.04141          -0.01266           0.06844           0.00056
 MJ=  5/2          0.04517           0.00903           0.10840           0.00057
 MJ=  7/2          0.01825           0.01825           0.05475          -0.00011

 500 E= 1.0674 0.0100          IT=   6  Ti_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.05617           0.00007           0.00000           0.00456
 TOT  GF           7.11463           0.00964           0.00002           1.08513
 -------------------------------------------------------------------------------

 500 E= 1.0674 0.0100   L= 0   IT=   7  V_2       CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00312           0.00000          -0.00000           0.01845
 SUM               0.40794           0.00048          -0.00000           0.00299
 MJ= -1/2          0.20373          -0.20372           0.00001          -1.09573
 MJ=  1/2          0.20421           0.20420          -0.00001           1.09871

 500 E= 1.0674 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               0.00922          -0.00001           0.00000           0.00025
 SUM               1.19165          -0.00106           0.00002           0.00003
 MJ= -3/2          0.19757          -0.19756          -0.19754          -0.17463
 MJ= -1/2          0.39842           0.00086          -0.19962          -0.36500
 MJ=  1/2          0.39843          -0.00158           0.19998           0.36531
 MJ=  3/2          0.19723           0.19722           0.19719           0.17435

 500 E= 1.0674 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               0.02592          -0.00002          -0.00000          -0.00051
 SUM               3.29840          -0.00260          -0.00016          -0.00006
 MJ= -5/2          0.32997          -0.32995          -0.65966          -0.25487
 MJ= -3/2          0.67037          -0.03142          -0.98951          -0.51356
 MJ= -1/2          0.65046           0.04942          -0.34983          -0.17491
 MJ=  1/2          0.64611          -0.05133           0.34861           0.17393
 MJ=  3/2          0.67251           0.03172           0.99256           0.51505
 MJ=  5/2          0.32897           0.32896           0.65768           0.25429

 500 E= 1.0674 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               0.00206           0.00000          -0.00000          -0.00003
 SUM               0.27003           0.00030          -0.00000          -0.00000
 MJ= -7/2          0.01723          -0.01723          -0.05169           0.00013
 MJ= -5/2          0.04256          -0.00830          -0.10225          -0.00050
 MJ= -3/2          0.03901           0.01190          -0.06447          -0.00051
 MJ= -1/2          0.03619          -0.00883          -0.01368           0.00000
 MJ=  1/2          0.03617           0.00890           0.01363          -0.00000
 MJ=  3/2          0.03901          -0.01180           0.06441           0.00051
 MJ=  5/2          0.04257           0.00839           0.10223           0.00049
 MJ=  7/2          0.01727           0.01727           0.05181          -0.00013

 500 E= 1.0674 0.0100          IT=   7  V_2     
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.04032          -0.00003          -0.00000           0.01816
 TOT  GF           5.16802          -0.00288          -0.00014           2.94984
 -------------------------------------------------------------------------------

 500 E= 1.0674 0.0100   L= 0   IT=   8  Cr_2      CRYSTAL TERMS       
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT               0.00350           0.00002          -0.00000           0.17160
 SUM               0.45819           0.00290          -0.00000           0.02353
 MJ= -1/2          0.22764          -0.22763           0.00001          -1.25767
 MJ=  1/2          0.23055           0.23054          -0.00001           1.28120

 500 E= 1.0674 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               0.00970           0.00002          -0.00000          -0.00054
 SUM               1.25452           0.00300          -0.00002          -0.00007
 MJ= -3/2          0.20717          -0.20717          -0.20714          -0.17342
 MJ= -1/2          0.41960           0.00243          -0.21099          -0.36669
 MJ=  1/2          0.41959          -0.00043           0.20998           0.36547
 MJ=  3/2          0.20816           0.20816           0.20813           0.17457

 500 E= 1.0674 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               0.01933          -0.00060          -0.00002          -0.00680
 SUM               2.47512          -0.07428          -0.00197          -0.00085
 MJ= -5/2          0.25167          -0.25166          -0.50311          -0.23644
 MJ= -3/2          0.51462          -0.05755          -0.74286          -0.46927
 MJ= -1/2          0.48023           0.06000          -0.27002          -0.16101
 MJ=  1/2          0.47684          -0.09023           0.28345           0.16444
 MJ=  3/2          0.51570           0.02913           0.75869           0.47896
 MJ=  5/2          0.23605           0.23604           0.47188           0.22246

 500 E= 1.0674 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               0.00194           0.00001          -0.00000          -0.00005
 SUM               0.25474           0.00073          -0.00000          -0.00001
 MJ= -7/2          0.01627          -0.01627          -0.04879           0.00015
 MJ= -5/2          0.04008          -0.00763          -0.09638          -0.00043
 MJ= -3/2          0.03677           0.01117          -0.06074          -0.00045
 MJ= -1/2          0.03421          -0.00828          -0.01296           0.00001
 MJ=  1/2          0.03421           0.00846           0.01287          -0.00001
 MJ=  3/2          0.03672          -0.01093           0.06055           0.00045
 MJ=  5/2          0.04013           0.00785           0.09638           0.00042
 MJ=  7/2          0.01636           0.01636           0.04907          -0.00015

 500 E= 1.0674 0.0100          IT=   8  Cr_2    
               DOS  [1/Ry]  |  m_spin  [m_B]  |  m_orb   [m_B]  |   B_tot   [kG]
 INT  GF           0.03447          -0.00055          -0.00002           0.16422
 TOT  GF           4.44257          -0.06764          -0.00198          22.59799
 -------------------------------------------------------------------------------
 TOT DOS          10.45596
     INT           0.08157           0.00007          -0.00000
 ===============================================================================

 CPU - time used in  <GEN>:    207.173 sec


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

          MPI process number  0  out of 144 processes
          calculation for task = NONE      
          finished in subroutine <KKRGEN>
          Regular stop
          run time info  CPU        207.663 sec
                         WALL       207.843 sec

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

          program stopped regularly via STOP_REGULAR

