 

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


          programm execution  on    10/12/2025    at   11:50:04

          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 = 72

          input file       : SIGMA.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 

 *******************************************************************************
 *******************************************************************************
          use of symmetry suppressed for testing

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


          crystal system   7     CUB

          symmetry operations to scan       NSYM  48
          maximum possible symmetry operations     1

           T F F F F F F F F F F F F F F F F F F F F F F F
           F F F F F F F F F F F F F F F F F F F F F F F F


 *******************************************************************************
                                  <SYMLATTICE>
 *******************************************************************************

          find out symmetry properties of the lattice


          crystal system accepted symmetry operations       1
          accepted symmetry operations   NSYMACCEPTED       1
          operations NSYM (loops)        NSYM              48
          operations NSYM w/o INV        NSYM_WO_INV       48


       I    Euler angles  INV SYMBOL TIM     shift  ->DQ     Q' 
       1     0    0    0       E           0.00  0.00  0.00   1   2

          the detected   1 symmetry operations form a group


          BZ-wedges to be treated  NWEDGE   1
          created by operations  
           1  E   


 *******************************************************************************
                                    <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 15000 elements     0 deviate more than TOL =   1.0E-08
          maximum deviation found:    3.4E-06



 *******************************************************************************
                                  <INIT_RADII>
 *******************************************************************************


                   muffin tin and Wigner-Seitz radii

                   IM    RMT               RWS     final setting in  <INIT_RADII>
                    1  2.50214888974964  2.84506881232055
                    2  2.53024455057597  2.87701498814806


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.46232   2.50215    721   2.84507   0.020640414
           2    714   2.48970   2.53024    721   2.87701   0.020655922

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



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

    1    0.000001  -25.999933    0.000000    -43.999856    0.000000    -45.999847    0.000000
   31    0.000002  -25.999875    0.000000    -43.999733    0.000000    -45.999715    0.000000
   61    0.000003  -25.999768    0.000000    -43.999503    0.000000    -45.999470    0.000000
   91    0.000006  -25.999569    0.000000    -43.999075    0.000000    -45.999013    0.000000
  121    0.000012  -25.999198    0.000000    -43.998280    0.000000    -45.998164    0.000000
  151    0.000022  -25.998510    0.000000    -43.996800    0.000000    -45.996584    0.000000
  181    0.000041  -25.997230    0.000000    -43.994046    0.000000    -45.993644    0.000000
  211    0.000076  -25.994851    0.000000    -43.988923    0.000000    -45.988173    0.000000
  241    0.000142  -25.990428    0.000000    -43.979390    0.000000    -45.977991    0.000000
  271    0.000263  -25.982202    0.000000    -43.961644    0.000000    -45.959034    0.000000
  301    0.000489  -25.966900    0.000000    -43.928590    0.000000    -45.923722    0.000000
  331    0.000908  -25.938411    0.000000    -43.866969    0.000000    -45.857879    0.000000
  361    0.001687  -25.885299    0.000000    -43.751919    0.000000    -45.734930    0.000000
  391    0.003133  -25.786089    0.000000    -43.536722    0.000000    -45.504936    0.000000
  421    0.005820  -25.600307    0.000000    -43.133886    0.000000    -45.074472    0.000000
  451    0.010810  -25.252062    0.000000    -42.383729    0.000000    -44.273633    0.000000
  481    0.020078  -24.603999    0.000000    -41.018770    0.000000    -42.820266   -0.000000
  511    0.037295  -23.434933    0.000000    -38.673141    0.000000    -40.333775   -0.000000
  541    0.069274  -21.477160    0.000000    -34.972744   -0.000000    -36.424940   -0.000000
  571    0.128674  -18.521403    0.000000    -29.644683    0.000000    -30.817807    0.000000
  601    0.239007  -14.471274    0.000000    -22.872298    0.000000    -23.714309    0.000000
  631    0.443947   -9.634165    0.000000    -15.607864    0.000000    -16.059313    0.000001
  661    0.824616   -5.192172   -0.000000     -8.600518    0.000000     -8.613768    0.000002
  691    1.531695   -1.821662    0.000000     -2.820357    0.000000     -2.672733    0.000003
  721    2.845069    0.059666   -0.000000     -0.143728   -0.000000      0.028525    0.000001
  721    2.845069    0.059666   -0.000000     -0.143728   -0.000000      0.028525    0.000001

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

    1    0.000001  -47.999837    0.000000    -25.999933   -0.000000    -43.999856    0.000000
   31    0.000002  -47.999696   -0.000000    -25.999875   -0.000000    -43.999733    0.000000
   61    0.000003  -47.999435   -0.000000    -25.999768   -0.000000    -43.999503    0.000000
   91    0.000006  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074    0.000000
  121    0.000012  -47.998044   -0.000000    -25.999197   -0.000000    -43.998277    0.000000
  151    0.000022  -47.996361   -0.000000    -25.998507   -0.000000    -43.996793    0.000000
  181    0.000041  -47.993228   -0.000000    -25.997223   -0.000000    -43.994030    0.000000
  211    0.000076  -47.987399   -0.000000    -25.994835   -0.000000    -43.988889    0.000000
  241    0.000142  -47.976547   -0.000000    -25.990394   -0.000000    -43.979315    0.000000
  271    0.000263  -47.956341   -0.000000    -25.982132   -0.000000    -43.961487    0.000000
  301    0.000489  -47.918697   -0.000000    -25.966754   -0.000000    -43.928264    0.000000
  331    0.000908  -47.848497   -0.000000    -25.938109   -0.000000    -43.866298    0.000000
  361    0.001687  -47.717390   -0.000000    -25.884683   -0.000000    -43.750549    0.000000
  391    0.003133  -47.472116   -0.000000    -25.784835   -0.000000    -43.533938    0.000000
  421    0.005820  -47.013143   -0.000000    -25.597766   -0.000000    -43.128266    0.000000
  451    0.010810  -46.160106   -0.000000    -25.246949   -0.000000    -42.372572    0.000000
  481    0.020078  -44.616027   -0.000000    -24.593913   -0.000000    -40.997522    0.000000
  511    0.037295  -41.985334   -0.000000    -23.416085   -0.000000    -38.635802    0.000000
  541    0.069274  -37.862218   -0.000000    -21.445385   -0.000000    -34.912979    0.000000
  571    0.128674  -31.966276    0.000000    -18.473251   -0.000000    -29.559379    0.000000
  601    0.239007  -24.513615    0.000000    -14.406987   -0.000000    -22.768256   -0.000000
  631    0.443947  -16.435260    0.000002     -9.562121   -0.000000    -15.501018   -0.000000
  661    0.824616   -8.542548    0.000005     -5.137914    0.000000     -8.503130    0.000000
  691    1.531695   -2.504748    0.000006     -1.775192   -0.000000     -2.753487    0.000000
  721    2.845069    0.193913    0.000001      0.106565    0.000001     -0.098761    0.000001
  721    2.845069    0.193913    0.000001      0.106565    0.000001     -0.098761    0.000001

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

    1    0.000001  -45.999847    0.000000    -47.999837   -0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998161    0.000000    -47.998041    0.000000
  151    0.000022  -45.996576    0.000000    -47.996353    0.000000
  181    0.000041  -45.993627    0.000000    -47.993210    0.000000
  211    0.000076  -45.988135    0.000000    -47.987358    0.000000
  241    0.000142  -45.977911    0.000000    -47.976461    0.000000
  271    0.000263  -45.958866    0.000000    -47.956160    0.000000
  301    0.000489  -45.923373    0.000000    -47.918322    0.000000
  331    0.000908  -45.857161    0.000000    -47.847725    0.000000
  361    0.001687  -45.733463    0.000000    -47.715814    0.000000
  391    0.003133  -45.501955    0.000000    -47.468917    0.000000
  421    0.005820  -45.068459    0.000000    -47.006696    0.000000
  451    0.010810  -44.261714    0.000000    -46.147352    0.000000
  481    0.020078  -42.797651    0.000000    -44.591915    0.000000
  511    0.037295  -40.294219    0.000000    -41.943324    0.000000
  541    0.069274  -36.361772    0.000000    -37.795206    0.000000
  571    0.128674  -30.727904    0.000000    -31.870901   -0.000000
  601    0.239007  -23.604904   -0.000000    -24.397171   -0.000000
  631    0.443947  -15.945004   -0.000000    -16.311145   -0.000005
  661    0.824616   -8.509070   -0.000001     -8.427933   -0.000009
  691    1.531695   -2.605972   -0.000001     -2.433759   -0.000011
  721    2.845069    0.072910    0.000000      0.241550   -0.000002
  721    2.845069    0.072910    0.000000      0.241550   -0.000002
  

                   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   5   1     0    0    0 2.8451  1   4                     1    1   1
                                               1 Al     3 0.38
                                               2 Ti     4 0.14
                                               3 V      5 0.22
                                               4 Cr     6 0.26
     2   5   2     0    0    0 2.8770  1   4                     2    1   2
                                               5 Al     3 0.12
                                               6 Ti     4 0.36
                                               7 V      5 0.28
                                               8 Cr     6 0.24
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    5   3  10   1   2.5021  2.8451   1  0.375   1
     2  Ti_1    5   4  18   1   2.5021  2.8451   1  0.138   1
     3  V_1     5   5  18   1   2.5021  2.8451   1  0.223   1
     4  Cr_1    5   6  18   1   2.5021  2.8451   1  0.263   1
     5  Al_2    5   3  10   2   2.5302  2.8770   1  0.125   2
     6  Ti_2    5   4  18   2   2.5302  2.8770   1  0.362   2
     7  V_2     5   5  18   2   2.5302  2.8770   1  0.277   2
     8  Cr_2    5   6  18   2   2.5302  2.8770   1  0.237   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 =  5     NLM =  25   NQ*NLM =  50
                      NK =  9     NKM =  50     NKKR = 100     NLIN =  90

          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      = T     CLU       = F     LINRESP   = T
          symmetrize        MSS       = T     TAU       = F
                            RHO       = T     POT       = F
          LLOYD      = F
          GF_CONV_RH = F
          NONMAG     = F
          FULLPOT    = F
          FULLCHARGE = F

          TASK       = SIGMA     

          SYSDIM     = 3D        
          SYSTYPE    = BULK                          
          SUBSYSTEM  = BULK                          
          KKRMODE    = STANDARD-KKR                  

 eeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeeee

          energy path:  STRAIGHT CPLX. PATH PARA. TO REAL AXIS  
          energies  :           1
          E_min     :    0.698407
          E_max     :    0.698407
          Im(E)     :    0.000000
          E_Fermi   :    0.698407
  

 *******************************************************************************
                                   <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 = 4  1181 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           5        NLMAX         5
          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    325
          Gaunts                LRGNT123  1181
          Ewald parameter       ETA       0.24
 *******************************************************************************


          <INIT_MOD_STR>: section 1 of module MOD_STR initialized
          allocated        2783  integers        386877  reals (incl. complex)
          corresp. to         0  Mbytes               2  Mbytes


 ttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttttt

          parameters for k-space integration:
          NWEDGE:   1  wedges:  1

 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_eta0.5.pot_new
  

          Linear response calculation for  TASK = SIGMA     

          ALLTKTK   =   T
          (E_a=E_b) =   F
          KTKTK     =   3
          KMESHSYM  =   0
          NOSYMCHI  =   T


          no symmtry used for linear response calculation




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




 *******************************************************************************
                                 <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


 *******************************************************************************
                                  <CALC_VOL_AC>
              setting the volume VOL_AC for the atomic cells
 *******************************************************************************

           1        30.84544958     96.46437040
           2        31.89621684     99.75047732
          SUM                      196.21484771
          VOLUC                    196.21484771

          <SIG> number of chosen operators:    12

          <SIG> operators:   1  alpha     alpha   (electrical conductivity)
          <SIG> operators:   2  polarization Bargmann-Wigner x
          <SIG> operators:   3  polarization Bargmann-Wigner y
          <SIG> operators:   4  polarization Bargmann-Wigner z
          <SIG> operators:   5  polarization Bargmann-Wigner x,  nabla
          <SIG> operators:   6  polarization Bargmann-Wigner y,  nabla
          <SIG> operators:   7  polarization Bargmann-Wigner z,  nabla
          <SIG> operators:   8  SOT spin-orbit torque
          <SIG> operators:   9  nabla     nabla   (electrical conductivity)
          <SIG> operators:  10  sigma     alpha   (spin Edelstein effect)
          <SIG> operators:  11  orbital   alpha   (orbital Edelstein effect)
          <SIG> operators:  12  hyperfine alpha   (hyperfine Edelstein effect)

*******************************************************************************
*******************************************************************************
                              ENERGY LOOP SIGMA
*******************************************************************************
*******************************************************************************


*******************************************************************************
          calling SIG_DRV_KMESH
*******************************************************************************

          regular k-mesh used for point sampling

          k-vectors to start  NKPTS0            150000
          k-vectors full BZ   NKTAB_FULL_BZ     148877
          mesh parameters     NBGL                53   53   53
          k-vectors created   NKTAB             148877
          array size (NKTABMAX)                 216000

          Master sending          2067 kpoints to process number    1
          Master sending          2067 kpoints to process number    2
          Master sending          2067 kpoints to process number    3
          Master sending          2067 kpoints to process number    4
          Master sending          2067 kpoints to process number    5
          Master sending          2067 kpoints to process number    6
          Master sending          2067 kpoints to process number    7
          Master sending          2067 kpoints to process number    8
          Master sending          2067 kpoints to process number    9
          Master sending          2067 kpoints to process number   10
          Master sending          2067 kpoints to process number   11
          Master sending          2067 kpoints to process number   12
          Master sending          2067 kpoints to process number   13
          Master sending          2067 kpoints to process number   14
          Master sending          2067 kpoints to process number   15
          Master sending          2067 kpoints to process number   16
          Master sending          2067 kpoints to process number   17
          Master sending          2067 kpoints to process number   18
          Master sending          2067 kpoints to process number   19
          Master sending          2067 kpoints to process number   20
          Master sending          2067 kpoints to process number   21
          Master sending          2067 kpoints to process number   22
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          Master sending          2067 kpoints to process number   42
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          Master sending          2067 kpoints to process number   46
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          Master sending          2067 kpoints to process number   48
          Master sending          2067 kpoints to process number   49
          Master sending          2067 kpoints to process number   50
          Master sending          2067 kpoints to process number   51
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          Master sending          2067 kpoints to process number   54
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          Master sending          2067 kpoints to process number   68
          Master sending          2067 kpoints to process number   69
          Master sending          2067 kpoints to process number   70
          Master sending          2120 kpoints to process number   71
          Master sending          2067 kpoints to process number    0


 *******************************************************************************
                                    <SYMTAU>
 *******************************************************************************

          BZ-integral   Int d^3k  TAU(k)[L1,L2] 

          non-0 TAU-elements           5000   Q:   2500   2500
          array size (NELMTMAX)       10000
          terms to sum up              5000
          array size (SNTAUUVMAX)    100000

          TAU-elements     NELMT:     5000   5000

*******************************************************************************
*******************************************************************************
                              energy loop
*******************************************************************************
*******************************************************************************

                         EFERMI =   0.69841
          IEB  =   1     ERYDB  =   0.69841   0.000000000000000
          IEA  =   1     ERYDA  =   0.69841   0.000000000000000
          IE   =   1

 alpha     alpha   (electrical conductivity)                                    


 J - matrix elements for component IT=  1


 J - matrix elements for component IT=  2


 J - matrix elements for component IT=  3


 J - matrix elements for component IT=  4


 J - matrix elements for component IT=  5


 J - matrix elements for component IT=  6


 J - matrix elements for component IT=  7


 J - matrix elements for component IT=  8


 *******************************************************************************
                                     <SIGOFF>
 *******************************************************************************


          ============
            IQ =   1
          ============


          ============
            IQ =   2
          ============


 ***************************************
           alpha     alpha   (electrical conductivity)                                    
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (  0.588725E+01 0.0000E+00  |   0.857193E-04 0.0000E+00  |            0              )
  ( -0.857193E-04 0.0000E+00  |   0.588725E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.588725E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  (  0.168892E+01 0.0000E+00  |   0.553396E-06 0.0000E+00  |            0              )
  ( -0.553396E-06 0.0000E+00  |   0.168892E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.168892E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  (  0.177609E+01 0.0000E+00  |  -0.545135E-07 0.0000E+00  |            0              )
  (  0.545135E-07 0.0000E+00  |   0.177609E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.177609E+01 0.0000E+00 )

 ***************************************
           polarization Bargmann-Wigner x                                                 
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.324725E-06 0.0000E+00 )
  (           0               |            0               |  -0.744211E+01 0.0000E+00 )
  ( -0.282052E-06 0.0000E+00  |   0.744211E+01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |   0.139074E-05 0.0000E+00 )
  (           0               |            0               |   0.356685E-01 0.0000E+00 )
  ( -0.141557E-05 0.0000E+00  |  -0.356685E-01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |   0.112911E-05 0.0000E+00 )
  (           0               |            0               |   0.392661E-01 0.0000E+00 )
  ( -0.116055E-05 0.0000E+00  |  -0.392661E-01 0.0000E+00  |            0              )

 ***************************************
           polarization Bargmann-Wigner y                                                 
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.744211E+01 0.0000E+00 )
  (           0               |            0               |   0.324725E-06 0.0000E+00 )
  ( -0.744211E+01 0.0000E+00  |  -0.282052E-06 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |  -0.356685E-01 0.0000E+00 )
  (           0               |            0               |   0.139074E-05 0.0000E+00 )
  (  0.356685E-01 0.0000E+00  |  -0.141557E-05 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |  -0.392661E-01 0.0000E+00 )
  (           0               |            0               |   0.112911E-05 0.0000E+00 )
  (  0.392661E-01 0.0000E+00  |  -0.116055E-05 0.0000E+00  |            0              )

 ***************************************
           polarization Bargmann-Wigner z                                                 
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  ( -0.579806E-04 0.0000E+00  |  -0.744211E+01 0.0000E+00  |            0              )
  (  0.744211E+01 0.0000E+00  |  -0.579806E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.578019E-04 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  (  0.595979E-05 0.0000E+00  |   0.356685E-01 0.0000E+00  |            0              )
  ( -0.356685E-01 0.0000E+00  |   0.595979E-05 0.0000E+00  |            0              )
  (           0               |            0               |   0.598601E-05 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  ( -0.158372E-04 0.0000E+00  |   0.392661E-01 0.0000E+00  |            0              )
  ( -0.392661E-01 0.0000E+00  |  -0.158372E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.158166E-04 0.0000E+00 )

 ***************************************
           polarization Bargmann-Wigner x,  nabla                                         
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.324725E-06 0.0000E+00 )
  (           0               |            0               |  -0.361798E+01 0.0000E+00 )
  ( -0.281705E-06 0.0000E+00  |   0.361798E+01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |   0.139074E-05 0.0000E+00 )
  (           0               |            0               |   0.356690E-01 0.0000E+00 )
  ( -0.141556E-05 0.0000E+00  |  -0.356690E-01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |   0.112911E-05 0.0000E+00 )
  (           0               |            0               |   0.392666E-01 0.0000E+00 )
  ( -0.116051E-05 0.0000E+00  |  -0.392666E-01 0.0000E+00  |            0              )

 ***************************************
           polarization Bargmann-Wigner y,  nabla                                         
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.361798E+01 0.0000E+00 )
  (           0               |            0               |   0.324725E-06 0.0000E+00 )
  ( -0.361798E+01 0.0000E+00  |  -0.281705E-06 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |  -0.356690E-01 0.0000E+00 )
  (           0               |            0               |   0.139074E-05 0.0000E+00 )
  (  0.356690E-01 0.0000E+00  |  -0.141556E-05 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |  -0.392666E-01 0.0000E+00 )
  (           0               |            0               |   0.112911E-05 0.0000E+00 )
  (  0.392666E-01 0.0000E+00  |  -0.116051E-05 0.0000E+00  |            0              )

 ***************************************
           polarization Bargmann-Wigner z,  nabla                                         
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  ( -0.579809E-04 0.0000E+00  |  -0.361798E+01 0.0000E+00  |            0              )
  (  0.361798E+01 0.0000E+00  |  -0.579809E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.578019E-04 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  (  0.595978E-05 0.0000E+00  |   0.356690E-01 0.0000E+00  |            0              )
  ( -0.356690E-01 0.0000E+00  |   0.595978E-05 0.0000E+00  |            0              )
  (           0               |            0               |   0.598601E-05 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  ( -0.158372E-04 0.0000E+00  |   0.392666E-01 0.0000E+00  |            0              )
  ( -0.392666E-01 0.0000E+00  |  -0.158372E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.158166E-04 0.0000E+00 )

 ***************************************
           SOT spin-orbit torque                                                          
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

 ***************************************
           nabla     nabla   (electrical conductivity)                                    
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (  0.588726E+01 0.0000E+00  |   0.621280E-05 0.0000E+00  |            0              )
  ( -0.621280E-05 0.0000E+00  |   0.588726E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.588726E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  (  0.168892E+01 0.0000E+00  |   0.553386E-06 0.0000E+00  |            0              )
  ( -0.553386E-06 0.0000E+00  |   0.168892E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.168892E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  (  0.177609E+01 0.0000E+00  |  -0.545297E-07 0.0000E+00  |            0              )
  (  0.545297E-07 0.0000E+00  |   0.177609E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.177609E+01 0.0000E+00 )

 ***************************************
           sigma     alpha   (spin Edelstein effect)                                      
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |  -0.323881E-09 0.0000E+00 )

 ***************************************
           orbital   alpha   (orbital Edelstein effect)                                   
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

 ***************************************
           hyperfine alpha   (hyperfine Edelstein effect)                                 
 ***************************************
+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |  -0.203751E-09 0.1651E-09  |            0              )
  (  0.184404E-09 -.1616E-09  |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |  -0.181492E-09 0.0000E+00  |            0              )
  (           0               |            0               |            0              )
  (           0               |            0               |            0              )
 Complete conductivity
     ****************************************
     ****************************************
        alpha     alpha   (electrical conductivity)
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.29472072     0.29472072    0.00677835          0.30111435    0.00692540       0.30111435    0.00692540
 1   2    -0.00000201    -0.00000201   -0.00000005         -0.00000202   -0.00000005      -0.00000202   -0.00000005
 1   3     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   1     0.00000201     0.00000201    0.00000005          0.00000202    0.00000005       0.00000202    0.00000005
 2   2     0.29472072     0.29472072    0.00677835          0.30111435    0.00692540       0.30111435    0.00692540
 2   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   1     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   2     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   3     0.29472072     0.29472072    0.00677835          0.30111435    0.00692540       0.30111435    0.00692540

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         al_TOT_VC

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     A|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.006925401522
          2   B       -0.000000046541
  

         al0_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     A|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.003604831014
          2   B       -0.000000048528
  

         al1_NV_FSURF

           | 1 2 3|    
         --+------+
          1| A    |
          2|   A  |
          3|     A|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.003173521706
        the matrix is  DIAGONAL    (within TOL)
        the matrix is  DEGENERATE  (within TOL)
  

         al1_VC_FSURF

           | 1 2 3|    
         --+------+
          1| A    |
          2|   A  |
          3|     B|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.003320570508
          2   B        0.003320570441
        the matrix is  DIAGONAL    (within TOL)
  
SMA from inv. cond. (with VC)                    [%]:     0.000001
    
Resistivity (no Streda)
---------------------------------
                         without Vertex                                           with Vertex
                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.15421257   147.52846913    3.32099743        144.39595983    3.32099743     144.39595983
 1   2     0.15421257     0.00100785    0.00002232          0.00097038    0.00002232       0.00097038
 1   3     0.15421257    -0.00000000    0.00000000          0.00000000    0.00000000       0.00000000
 2   1     0.15421257    -0.00100785   -0.00002232         -0.00097038   -0.00002232      -0.00097038
 2   2     0.15421257   147.52846913    3.32099743        144.39595983    3.32099743     144.39595983
 2   3     0.15421257    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000
 3   1     0.15421257    -0.00000000    0.00000000          0.00000000    0.00000000       0.00000000
 3   2     0.15421257    -0.00000000    0.00000000          0.00000000    0.00000000       0.00000000
 3   3     0.15421257   147.52846915    3.32099747        144.39596125    3.32099747     144.39596125
SMA from resistivity (with VC)                    [%]:     0.000001

a.u. (Rydberg):  [(hbar*a_0)*2/(e**2)]

SI units      :  [muOhm*cm]

Results without Vertex-corrections:
===================================

Conductivity in a.u.:                     0.29472
Conductivity in [1/(Ohm*m)]          677835.27195
Inverse Conductivity [muOhm.cm]         147.52847
Resistivity in [muOhm.cm]               147.52847 (no VC)  

Results including Vertex-corrections:
=====================================

Conductivity in a.u.:                     0.30111
Conductivity in [1/(Ohm*m)]          692540.14993
Inverse Conductivity [muOhm.cm]         144.39596
Resistivity in [muOhm.cm]               144.39596 (with VC)
Inclusion of vertex-correction increases conductivity by   2.1694%

     ****************************************
     ****************************************
        polarization Bargmann-Wigner x
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 1   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3     0.00000003     0.00000003    0.00000000          0.00000002    0.00000000       0.00000002    0.00000000
 2   1     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   3    -0.20648581    -0.20648581   -0.00474902         -0.20639538   -0.00474694      -0.20639538   -0.00474694
 3   1    -0.00000002    -0.00000002   -0.00000000         -0.00000002   -0.00000000      -0.00000002   -0.00000000
 3   2     0.20648581     0.20648581    0.00474902          0.20639538    0.00474694       0.20639538    0.00474694
 3   3    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         po_TOT_VC

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.004746936926
  

         po0_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.004851491910
  

         po1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000102474978
  

         po1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000104554984
  
     ****************************************
     ****************************************
        polarization Bargmann-Wigner y
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 1   2    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 1   3     0.20648581     0.20648581    0.00474902          0.20639538    0.00474694       0.20639538    0.00474694
 2   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   3     0.00000003     0.00000003    0.00000000          0.00000002    0.00000000       0.00000002    0.00000000
 3   1    -0.20648581    -0.20648581   -0.00474902         -0.20639538   -0.00474694      -0.20639538   -0.00474694
 3   2    -0.00000002    -0.00000002   -0.00000000         -0.00000002   -0.00000000      -0.00000002   -0.00000000
 3   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         po_TOT_VC

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.004746936926
  

         po0_FSURF

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.004851491910
  

         po1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.000102474978
  

         po1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.000104554984
  
     ****************************************
     ****************************************
        polarization Bargmann-Wigner z
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.00000269     0.00000269    0.00000006          0.00000252    0.00000006       0.00000252    0.00000006
 1   2    -0.20648581    -0.20648581   -0.00474902         -0.20639538   -0.00474694      -0.20639538   -0.00474694
 1   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   1     0.20648581     0.20648581    0.00474902          0.20639538    0.00474694       0.20639538    0.00474694
 2   2     0.00000269     0.00000269    0.00000006          0.00000252    0.00000006       0.00000252    0.00000006
 2   3     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   2    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   3     0.00000269     0.00000269    0.00000006          0.00000252    0.00000006       0.00000252    0.00000006

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         po_TOT_VC

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000057972
          2   B       -0.004746936932
          3   C        0.000000058064
  

         po0_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000025180
          2   B       -0.004851491914
          3   C        0.000000025236
  

         po1_NV_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000036695
          2   B        0.000102474976
          3   C        0.000000036726
  

         po1_VC_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000032791
          2   B        0.000104554982
          3   C        0.000000032829
  
     ****************************************
     ****************************************
        polarization Bargmann-Wigner x,  nabla
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 1   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3     0.00000003     0.00000003    0.00000000          0.00000002    0.00000000       0.00000002    0.00000000
 2   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   3    -0.09741602    -0.09741602   -0.00224049         -0.09732558   -0.00223841      -0.09732558   -0.00223841
 3   1    -0.00000002    -0.00000002   -0.00000000         -0.00000002   -0.00000000      -0.00000002   -0.00000000
 3   2     0.09741602     0.09741602    0.00224049          0.09732558    0.00223841       0.09732558    0.00223841
 3   3    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         po_TOT_VC

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.002238414480
  

         po0_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.002342970362
  

         po1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000102475857
  

         po1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|     A|
          3|  -A  |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000104555882
  
     ****************************************
     ****************************************
        polarization Bargmann-Wigner y,  nabla
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   2    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3     0.09741602     0.09741602    0.00224049          0.09732558    0.00223841       0.09732558    0.00223841
 2   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   3     0.00000003     0.00000003    0.00000000          0.00000002    0.00000000       0.00000002    0.00000000
 3   1    -0.09741602    -0.09741602   -0.00224049         -0.09732558   -0.00223841      -0.09732558   -0.00223841
 3   2    -0.00000002    -0.00000002   -0.00000000         -0.00000002   -0.00000000      -0.00000002   -0.00000000
 3   3     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         po_TOT_VC

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.002238414480
  

         po0_FSURF

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.002342970362
  

         po1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.000102475857
  

         po1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|     A|
          2|      |
          3|-A    |
         --+------+

        Elements larger TOL=  0.1E-07
          1   A       -0.000104555882
  
     ****************************************
     ****************************************
        polarization Bargmann-Wigner z,  nabla
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.00000269     0.00000269    0.00000006          0.00000252    0.00000006       0.00000252    0.00000006
 1   2    -0.09741602    -0.09741602   -0.00224049         -0.09732558   -0.00223841      -0.09732558   -0.00223841
 1   3    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   1     0.09741602     0.09741602    0.00224049          0.09732558    0.00223841       0.09732558    0.00223841
 2   2     0.00000269     0.00000269    0.00000006          0.00000252    0.00000006       0.00000252    0.00000006
 2   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   2    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   3     0.00000269     0.00000269    0.00000006          0.00000252    0.00000006       0.00000252    0.00000006

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         po_TOT_VC

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000057972
          2   B       -0.002238414486
          3   C        0.000000058064
  

         po0_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000025180
          2   B       -0.002342970366
          3   C        0.000000025236
  

         po1_NV_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000036695
          2   B        0.000102475855
          3   C        0.000000036726
  

         po1_VC_FSURF

           | 1 2 3|    
         --+------+
          1| A B  |
          2|-B A  |
          3|     C|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.000000032791
          2   B        0.000104555880
          3   C        0.000000032829
  
     ****************************************
     ****************************************
        SOT spin-orbit torque
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   3    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   1     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000

a.u. (Rydberg):  [e*a_0]

SI units      :  [10**-30 C*m]


In tensor form ( SI units )

         SO_TOT_VC

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         SO0_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         SO1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         SO1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  
     ****************************************
     ****************************************
        nabla     nabla   (electrical conductivity)
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.29472108     0.29472108    0.00677836          0.30111473    0.00692541       0.30111473    0.00692541
 1   2     0.00000002     0.00000002    0.00000000          0.00000001    0.00000000       0.00000001    0.00000000
 1   3     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   1    -0.00000002    -0.00000002   -0.00000000         -0.00000001   -0.00000000      -0.00000001   -0.00000000
 2   2     0.29472108     0.29472108    0.00677836          0.30111473    0.00692541       0.30111473    0.00692541
 2   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   1     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   2     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   3     0.29472108     0.29472108    0.00677836          0.30111473    0.00692541       0.30111473    0.00692541

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         na_TOT_VC

           | 1 2 3|    
         --+------+
          1| A    |
          2|   A  |
          3|     A|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.006925410167
        the matrix is  DIAGONAL    (within TOL)
        the matrix is  DEGENERATE  (within TOL)
  

         na0_FSURF

           | 1 2 3|    
         --+------+
          1| A    |
          2|   A  |
          3|     A|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.003604835833
        the matrix is  DIAGONAL    (within TOL)
        the matrix is  DEGENERATE  (within TOL)
  

         na1_NV_FSURF

           | 1 2 3|    
         --+------+
          1| A    |
          2|   A  |
          3|     A|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.003173525258
        the matrix is  DIAGONAL    (within TOL)
        the matrix is  DEGENERATE  (within TOL)
  

         na1_VC_FSURF

           | 1 2 3|    
         --+------+
          1| A    |
          2|   A  |
          3|     B|
         --+------+

        Elements larger TOL=  0.1E-07
          1   A        0.003320574333
          2   B        0.003320574266
        the matrix is  DIAGONAL    (within TOL)
  
SMA from inv. cond. (with VC)                    [%]:     0.000001
    
Resistivity (no Streda)
---------------------------------
                         without Vertex                                           with Vertex
                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.15421257   147.52828693    3.32099329        144.39577959    3.32099329     144.39577959
 1   2     0.15421257    -0.00001107   -0.00000013         -0.00000573   -0.00000013      -0.00000573
 1   3     0.15421257    -0.00000000    0.00000000          0.00000000    0.00000000       0.00000000
 2   1     0.15421257     0.00001107    0.00000013          0.00000573    0.00000013       0.00000573
 2   2     0.15421257   147.52828693    3.32099329        144.39577959    3.32099329     144.39577959
 2   3     0.15421257    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000
 3   1     0.15421257    -0.00000000    0.00000000          0.00000000    0.00000000       0.00000000
 3   2     0.15421257    -0.00000000    0.00000000          0.00000000    0.00000000       0.00000000
 3   3     0.15421257   147.52828695    3.32099332        144.39578100    3.32099332     144.39578100
SMA from resistivity (with VC)                    [%]:     0.000001

a.u. (Rydberg):  [(hbar*a_0)*2/(e**2)]

SI units      :  [muOhm*cm]

Results without Vertex-corrections:
===================================

Conductivity in a.u.:                     0.29472
Conductivity in [1/(Ohm*m)]          677836.10913
Inverse Conductivity [muOhm.cm]         147.52829
Resistivity in [muOhm.cm]               147.52829 (no VC)  

Results including Vertex-corrections:
=====================================

Conductivity in a.u.:                     0.30111
Conductivity in [1/(Ohm*m)]          692541.01442
Inverse Conductivity [muOhm.cm]         144.39578
Resistivity in [muOhm.cm]               144.39578 (with VC)
Inclusion of vertex-correction increases conductivity by   2.1694%

     ****************************************
     ****************************************
        sigma     alpha   (spin Edelstein effect)
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 1   2    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   1     0.00000000     0.00000000    0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   3    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 3   1    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   2    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000

a.u. (Rydberg):  [a_0**2/e]

SI units      :  [m/V]


In tensor form ( SI units )

         si_TOT_VC

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         si0_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         si1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         si1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  
     ****************************************
     ****************************************
        orbital   alpha   (orbital Edelstein effect)
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     
 1   1     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   1    -0.00000000    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000   -0.00000000
 2   2    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   1    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   2    -0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 3   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         or_TOT_VC

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         or0_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         or1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         or1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  
     ****************************************
     ****************************************
        hyperfine alpha   (hyperfine Edelstein effect)
     ****************************************
     ****************************************

                         without Vertex                                           with Vertex
MUE NUE        EF                  Complete                              EF                        Complete
              a.u.           a.u.          SI                  a.u.          SI               a.u.          SI     

site IQ:    1

 1   1     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 1   2     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 1   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 2   1     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 2   3     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 3   1     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 3   2     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 3   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000

site IQ:    2

 1   1     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 1   2     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 1   3     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 2   1     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 2   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 2   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 3   1     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 3   2     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000      -0.00000000   -0.00000000
 3   3     0.00000000    -0.00000000   -0.00000000          0.00000000    0.00000000       0.00000000    0.00000000

a.u. (Rydberg):  [(e**2)/(2*hbar*a_0)]

SI units      :  [1/(muOhm*cm)]


In tensor form ( SI units )

         hy_TOT_VC

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         hy0_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         hy1_NV_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

         hy1_VC_FSURF

           | 1 2 3|    
         --+------+
          1|      |
          2|      |
          3|      |
         --+------+

        Elements larger TOL=  0.1E-07

        the matrix is  0-matrix    (within TOL =   0.1E-07 )
  

     execution time for <SIG>:      1276.878 secs


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

          MPI process number  0  out of  72 processes
          calculation for task = SIGMA     
          finished in subroutine <SIG>
          run time info  CPU       1277.542 sec
                         WALL      1278.308 sec

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

          program stopped regularly via STOP_REGULAR

