 

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


          programm execution  on    10/12/2025    at   11:49:36

          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  2.50494620331878  2.84828133218336
                    2  2.52744723700683  2.87386642224381


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

          POTFMTINP =  9

 SPR-KKR dataset created by KKRSCF                                               

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.46507   2.50495    721   2.84828   0.020641981
           2    714   2.48700   2.52745    721   2.87387   0.020654401

          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  -25.998509    0.000000    -43.996799   -0.000000    -45.996583   -0.000000
  181    0.000041  -25.997229    0.000000    -43.994045   -0.000000    -45.993642   -0.000000
  211    0.000076  -25.994849    0.000000    -43.988920   -0.000000    -45.988169   -0.000000
  241    0.000142  -25.990424    0.000000    -43.979383   -0.000000    -45.977983   -0.000000
  271    0.000263  -25.982195    0.000000    -43.961628   -0.000000    -45.959017   -0.000000
  301    0.000489  -25.966885    0.000000    -43.928558   -0.000000    -45.923687   -0.000000
  331    0.000909  -25.938380    0.000000    -43.866902   -0.000000    -45.857807   -0.000000
  361    0.001688  -25.885237    0.000000    -43.751782   -0.000000    -45.734783   -0.000000
  391    0.003135  -25.785961    0.000000    -43.536443   -0.000000    -45.504636   -0.000000
  421    0.005823  -25.600048    0.000000    -43.133321   -0.000000    -45.073867   -0.000000
  451    0.010817  -25.251543    0.000000    -42.382608   -0.000000    -44.272434   -0.000000
  481    0.020093  -24.602975    0.000000    -41.016636   -0.000000    -42.817990   -0.000000
  511    0.037325  -23.433018    0.000000    -38.669390   -0.000000    -40.329793   -0.000000
  541    0.069333  -21.473928    0.000000    -34.966741   -0.000000    -36.418581   -0.000000
  571    0.128789  -18.516494    0.000000    -29.636118   -0.000000    -30.808754    0.000000
  601    0.239232  -14.464688    0.000000    -22.861862    0.000000    -23.703288    0.000000
  631    0.444386   -9.626705    0.000000    -15.597204    0.000000    -16.047817    0.000000
  661    0.825469   -5.186372   -0.000000     -8.590946    0.000000     -8.603302    0.000001
  691    1.533352   -1.816534    0.000000     -2.814207    0.000000     -2.666313    0.000001
  721    2.848281    0.064983   -0.000000     -0.140013    0.000000      0.032535    0.000000
  721    2.848281    0.064983   -0.000000     -0.140013    0.000000      0.032535    0.000000

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

    1    0.000001  -47.999837    0.000000    -25.999933    0.000000    -43.999856   -0.000000
   31    0.000002  -47.999696    0.000000    -25.999875   -0.000000    -43.999733   -0.000000
   61    0.000003  -47.999435   -0.000000    -25.999768   -0.000000    -43.999503   -0.000000
   91    0.000006  -47.998949   -0.000000    -25.999568   -0.000000    -43.999074   -0.000000
  121    0.000012  -47.998044   -0.000000    -25.999197   -0.000000    -43.998277   -0.000000
  151    0.000022  -47.996360   -0.000000    -25.998507   -0.000000    -43.996793   -0.000000
  181    0.000041  -47.993227   -0.000000    -25.997223   -0.000000    -43.994032   -0.000000
  211    0.000076  -47.987394   -0.000000    -25.994837   -0.000000    -43.988892   -0.000000
  241    0.000142  -47.976538   -0.000000    -25.990397   -0.000000    -43.979323   -0.000000
  271    0.000263  -47.956323   -0.000000    -25.982139   -0.000000    -43.961502   -0.000000
  301    0.000489  -47.918660   -0.000000    -25.966768   -0.000000    -43.928296   -0.000000
  331    0.000909  -47.848419   -0.000000    -25.938139   -0.000000    -43.866364   -0.000000
  361    0.001688  -47.717231   -0.000000    -25.884743   -0.000000    -43.750684   -0.000000
  391    0.003135  -47.471794   -0.000000    -25.784957   -0.000000    -43.534212   -0.000000
  421    0.005823  -47.012493   -0.000000    -25.598014   -0.000000    -43.128820   -0.000000
  451    0.010817  -46.158821   -0.000000    -25.247448   -0.000000    -42.373671   -0.000000
  481    0.020093  -44.613597   -0.000000    -24.594897   -0.000000    -40.999615   -0.000000
  511    0.037325  -41.981098   -0.000000    -23.417923   -0.000000    -38.639479   -0.000000
  541    0.069333  -37.855458   -0.000000    -21.448480   -0.000000    -34.918864    0.000000
  571    0.128789  -31.956646    0.000000    -18.477930    0.000000    -29.567776    0.000000
  601    0.239232  -24.501837    0.000000    -14.413203    0.000000    -22.778493    0.000000
  631    0.444386  -16.422683    0.000001     -9.569011   -0.000000    -15.511550    0.000000
  661    0.825469   -8.530897    0.000002     -5.142929   -0.000000     -8.512789    0.000000
  691    1.533352   -2.497575    0.000003     -1.779359    0.000000     -2.760336    0.000000
  721    2.848281    0.198663    0.000001      0.102511    0.000000     -0.103591    0.000000
  721    2.848281    0.198663    0.000001      0.102511    0.000000     -0.103591    0.000000

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

    1    0.000001  -45.999847   -0.000000    -47.999837   -0.000000
   31    0.000002  -45.999715    0.000000    -47.999696    0.000000
   61    0.000003  -45.999469    0.000000    -47.999435    0.000000
   91    0.000006  -45.999012    0.000000    -47.998948    0.000000
  121    0.000012  -45.998161    0.000000    -47.998041    0.000000
  151    0.000022  -45.996577    0.000000    -47.996354    0.000000
  181    0.000041  -45.993628    0.000000    -47.993212    0.000000
  211    0.000076  -45.988139    0.000000    -47.987362    0.000000
  241    0.000142  -45.977918    0.000000    -47.976469    0.000000
  271    0.000263  -45.958882    0.000000    -47.956178    0.000000
  301    0.000489  -45.923407    0.000000    -47.918359    0.000000
  331    0.000909  -45.857232    0.000000    -47.847801    0.000000
  361    0.001688  -45.733607    0.000000    -47.715969    0.000000
  391    0.003135  -45.502248    0.000000    -47.469231    0.000000
  421    0.005823  -45.069051    0.000000    -47.007330    0.000000
  451    0.010817  -44.262887    0.000000    -46.148606    0.000000
  481    0.020093  -42.799877    0.000000    -44.594285    0.000000
  511    0.037325  -40.298110    0.000000    -41.947452    0.000000
  541    0.069333  -36.367983    0.000000    -37.801788    0.000000
  571    0.128789  -30.736740   -0.000000    -31.880260   -0.000000
  601    0.239232  -23.615643   -0.000000    -24.408578   -0.000000
  631    0.444386  -15.956225   -0.000000    -16.323278   -0.000002
  661    0.825469   -8.519358   -0.000001     -8.439086   -0.000004
  691    1.533352   -2.612639   -0.000001     -2.440639   -0.000005
  721    2.848281    0.068365   -0.000000      0.236954   -0.000001
  721    2.848281    0.068365   -0.000000      0.236954   -0.000001
  

                   spin-polarized calculation

                   SELFENERGY applied:NONE      


   number of lattice sites (NQ):   2

   site NL mesh MGAM MTET MPHI   RWS  CPA NOQ IT ELMT VAL CONC QREP SYMG eq.sit.
     1   5   1     0    0    0 2.8483  1   4                     1    1   1
                                               1 Al     3 0.35
                                               2 Ti     4 0.16
                                               3 V      5 0.23
                                               4 Cr     6 0.26
     2   5   2     0    0    0 2.8739  1   4                     2    1   2
                                               5 Al     3 0.15
                                               6 Ti     4 0.34
                                               7 V      5 0.27
                                               8 Cr     6 0.24
   average                     2.8611          total    9.00

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



   number of atomic types  (NT):   8

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al_1    5   3  10   1   2.5049  2.8483   1  0.350   1
     2  Ti_1    5   4  18   1   2.5049  2.8483   1  0.161   1
     3  V_1     5   5  18   1   2.5049  2.8483   1  0.229   1
     4  Cr_1    5   6  18   1   2.5049  2.8483   1  0.261   1
     5  Al_2    5   3  10   2   2.5274  2.8739   1  0.150   2
     6  Ti_2    5   4  18   2   2.5274  2.8739   1  0.339   2
     7  V_2     5   5  18   2   2.5274  2.8739   1  0.271   2
     8  Cr_2    5   6  18   2   2.5274  2.8739   1  0.239   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     :    0.698173
          E_max     :    0.698173
          Im(E)     :    0.000000
          E_Fermi   :    0.698173
  

 *******************************************************************************
                                   <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_eta0.4.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        30.95226292     96.79150880
           2        31.79387831     99.42333892
          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
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          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 =   0.69817
          IEB  =   1     ERYDB  =   0.69817   0.000000000000000
          IEA  =   1     ERYDA  =   0.69817   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
  (  0.619988E+01 0.0000E+00  |   0.557195E-04 0.0000E+00  |            0              )
  ( -0.557195E-04 0.0000E+00  |   0.619988E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.619988E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  (  0.170053E+01 0.0000E+00  |  -0.267916E-07 0.0000E+00  |            0              )
  (  0.267916E-07 0.0000E+00  |   0.170053E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.170053E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  (  0.180319E+01 0.0000E+00  |  -0.301590E-06 0.0000E+00  |            0              )
  (  0.301590E-06 0.0000E+00  |   0.180319E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.180319E+01 0.0000E+00 )

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

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.149407E-06 0.0000E+00 )
  (           0               |            0               |  -0.775902E+01 0.0000E+00 )
  ( -0.123807E-06 0.0000E+00  |   0.775902E+01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |   0.666299E-06 0.0000E+00 )
  (           0               |            0               |   0.374692E-01 0.0000E+00 )
  ( -0.686000E-06 0.0000E+00  |  -0.374692E-01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |   0.551924E-06 0.0000E+00 )
  (           0               |            0               |   0.411815E-01 0.0000E+00 )
  ( -0.573744E-06 0.0000E+00  |  -0.411815E-01 0.0000E+00  |            0              )

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

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.775902E+01 0.0000E+00 )
  (           0               |            0               |   0.149407E-06 0.0000E+00 )
  ( -0.775902E+01 0.0000E+00  |  -0.123807E-06 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |  -0.374692E-01 0.0000E+00 )
  (           0               |            0               |   0.666299E-06 0.0000E+00 )
  (  0.374692E-01 0.0000E+00  |  -0.686000E-06 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |  -0.411815E-01 0.0000E+00 )
  (           0               |            0               |   0.551924E-06 0.0000E+00 )
  (  0.411815E-01 0.0000E+00  |  -0.573744E-06 0.0000E+00  |            0              )

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

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  ( -0.418566E-04 0.0000E+00  |  -0.775902E+01 0.0000E+00  |            0              )
  (  0.775902E+01 0.0000E+00  |  -0.418566E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.417740E-04 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  ( -0.283315E-05 0.0000E+00  |   0.374692E-01 0.0000E+00  |            0              )
  ( -0.374692E-01 0.0000E+00  |  -0.283315E-05 0.0000E+00  |            0              )
  (           0               |            0               |  -0.282868E-05 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  ( -0.132391E-04 0.0000E+00  |   0.411815E-01 0.0000E+00  |            0              )
  ( -0.411815E-01 0.0000E+00  |  -0.132391E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.132358E-04 0.0000E+00 )

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

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.149407E-06 0.0000E+00 )
  (           0               |            0               |  -0.376823E+01 0.0000E+00 )
  ( -0.123614E-06 0.0000E+00  |   0.376823E+01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |   0.666299E-06 0.0000E+00 )
  (           0               |            0               |   0.374697E-01 0.0000E+00 )
  ( -0.685991E-06 0.0000E+00  |  -0.374697E-01 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |   0.551924E-06 0.0000E+00 )
  (           0               |            0               |   0.411820E-01 0.0000E+00 )
  ( -0.573721E-06 0.0000E+00  |  -0.411820E-01 0.0000E+00  |            0              )

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

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  (           0               |            0               |   0.376823E+01 0.0000E+00 )
  (           0               |            0               |   0.149407E-06 0.0000E+00 )
  ( -0.376823E+01 0.0000E+00  |  -0.123614E-06 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_NV
  (           0               |            0               |  -0.374697E-01 0.0000E+00 )
  (           0               |            0               |   0.666299E-06 0.0000E+00 )
  (  0.374697E-01 0.0000E+00  |  -0.685991E-06 0.0000E+00  |            0              )

<SIG> printing SIG1QQ_SURF_VC
  (           0               |            0               |  -0.411820E-01 0.0000E+00 )
  (           0               |            0               |   0.551924E-06 0.0000E+00 )
  (  0.411820E-01 0.0000E+00  |  -0.573721E-06 0.0000E+00  |            0              )

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

<SIG> printing FSURF contribs

<SIG> printing SIG0Q_SURF
  ( -0.418568E-04 0.0000E+00  |  -0.376823E+01 0.0000E+00  |            0              )
  (  0.376823E+01 0.0000E+00  |  -0.418568E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.417740E-04 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  ( -0.283315E-05 0.0000E+00  |   0.374697E-01 0.0000E+00  |            0              )
  ( -0.374697E-01 0.0000E+00  |  -0.283315E-05 0.0000E+00  |            0              )
  (           0               |            0               |  -0.282868E-05 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  ( -0.132391E-04 0.0000E+00  |   0.411820E-01 0.0000E+00  |            0              )
  ( -0.411820E-01 0.0000E+00  |  -0.132391E-04 0.0000E+00  |            0              )
  (           0               |            0               |  -0.132358E-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
  (  0.619989E+01 0.0000E+00  |   0.273957E-05 0.0000E+00  |            0              )
  ( -0.273957E-05 0.0000E+00  |   0.619989E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.619989E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_NV
  (  0.170053E+01 0.0000E+00  |  -0.267977E-07 0.0000E+00  |            0              )
  (  0.267977E-07 0.0000E+00  |   0.170053E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.170053E+01 0.0000E+00 )

<SIG> printing SIG1QQ_SURF_VC
  (  0.180319E+01 0.0000E+00  |  -0.301599E-06 0.0000E+00  |            0              )
  (  0.301599E-06 0.0000E+00  |   0.180319E+01 0.0000E+00  |            0              )
  (           0               |            0               |   0.180319E+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              )

 ***************************************
           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               |            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               |   0.227650E-09 0.0000E+00  |            0              )
  ( -0.228785E-09 0.0000E+00  |            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     0.30584267     0.30584267    0.00703415          0.31266273    0.00719101       0.31266273    0.00719101
 1   2    -0.00000056    -0.00000056   -0.00000001         -0.00000056   -0.00000001      -0.00000056   -0.00000001
 1   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   1     0.00000056     0.00000056    0.00000001          0.00000056    0.00000001       0.00000056    0.00000001
 2   2     0.30584267     0.30584267    0.00703415          0.31266273    0.00719101       0.31266273    0.00719101
 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     0.30584267     0.30584267    0.00703415          0.31266273    0.00719101       0.31266273    0.00719101

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        0.007191005494
          2   B       -0.000000012883
  

         al0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.003772827871
          2   B       -0.000000013462
  

         al1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.003261321383
        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        0.003418177622
          2   B        0.003418177581
        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   142.16360271    3.19833446        139.06261105    3.19833446     139.06261105
 1   2     0.15421257     0.00025842    0.00000573          0.00024914    0.00000573       0.00024914
 1   3     0.15421257    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000
 2   1     0.15421257    -0.00025842   -0.00000573         -0.00024914   -0.00000573      -0.00024914
 2   2     0.15421257   142.16360271    3.19833446        139.06261105    3.19833446     139.06261105
 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   142.16360273    3.19833448        139.06261185    3.19833448     139.06261185
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.:                     0.30584
Conductivity in [1/(Ohm*m)]          703414.92540
Inverse Conductivity [muOhm.cm]         142.16360
Resistivity in [muOhm.cm]               142.16360 (no VC)  

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

Conductivity in a.u.:                     0.31266
Conductivity in [1/(Ohm*m)]          719100.54799
Inverse Conductivity [muOhm.cm]         139.06261
Resistivity in [muOhm.cm]               139.06261 (with VC)
Inclusion of vertex-correction increases conductivity by   2.2299%

     ****************************************
     ****************************************
        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     0.00000001     0.00000001    0.00000000          0.00000001    0.00000000       0.00000001    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    -0.21104079    -0.21104079   -0.00485378         -0.21093996   -0.00485146      -0.21093996   -0.00485146
 3   1    -0.00000001    -0.00000001   -0.00000000         -0.00000001   -0.00000000      -0.00000001   -0.00000000
 3   2     0.21104079     0.21104079    0.00485378          0.21093996    0.00485146       0.21093996    0.00485146
 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       -0.004851458889
  

         po0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.004959220558
  

         po1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000105442717
  

         po1_VC_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000107761670
  
     ****************************************
     ****************************************
        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     0.21104079     0.21104079    0.00485378          0.21093996    0.00485146       0.21093996    0.00485146
 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     0.00000001     0.00000001    0.00000000          0.00000001    0.00000000       0.00000001    0.00000000
 3   1    -0.21104079    -0.21104079   -0.00485378         -0.21093996   -0.00485146      -0.21093996   -0.00485146
 3   2    -0.00000001    -0.00000001   -0.00000000         -0.00000001   -0.00000000      -0.00000001   -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        0.004851458889
  

         po0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.004959220558
  

         po1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.000105442717
  

         po1_VC_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.000107761670
  
     ****************************************
     ****************************************
        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     0.00000072     0.00000072    0.00000002          0.00000064    0.00000001       0.00000064    0.00000001
 1   2    -0.21104079    -0.21104079   -0.00485378         -0.21093996   -0.00485146      -0.21093996   -0.00485146
 1   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   1     0.21104079     0.21104079    0.00485378          0.21093996    0.00485146       0.21093996    0.00485146
 2   2     0.00000072     0.00000072    0.00000002          0.00000064    0.00000001       0.00000064    0.00000001
 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     0.00000072     0.00000072    0.00000002          0.00000064    0.00000001       0.00000064    0.00000001

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        0.000000014688
          2   B       -0.004851458893
          3   C        0.000000014720
  

         po0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.004959220561
        the matrix is  DEGENERATE  (within TOL)
  

         po1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000000011751
          2   B        0.000105442716
          3   C        0.000000011756
  

         po1_VC_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000107761668
        the matrix is  DEGENERATE  (within TOL)
  
     ****************************************
     ****************************************
        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     0.00000001     0.00000001    0.00000000          0.00000001    0.00000000       0.00000001    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    -0.09961049    -0.09961049   -0.00229097         -0.09950966   -0.00228865      -0.09950966   -0.00228865
 3   1    -0.00000001    -0.00000001   -0.00000000         -0.00000001   -0.00000000      -0.00000001   -0.00000000
 3   2     0.09961049     0.09961049    0.00229097          0.09950966    0.00228865       0.09950966    0.00228865
 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       -0.002288646682
  

         po0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.002396409265
  

         po1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000105443611
  

         po1_VC_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000107762582
  
     ****************************************
     ****************************************
        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     0.09961049     0.09961049    0.00229097          0.09950966    0.00228865       0.09950966    0.00228865
 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     0.00000001     0.00000001    0.00000000          0.00000001    0.00000000       0.00000001    0.00000000
 3   1    -0.09961049    -0.09961049   -0.00229097         -0.09950966   -0.00228865      -0.09950966   -0.00228865
 3   2    -0.00000001    -0.00000001   -0.00000000         -0.00000001   -0.00000000      -0.00000001   -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        0.002288646682
  

         po0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.002396409265
  

         po1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.000105443611
  

         po1_VC_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.000107762582
  
     ****************************************
     ****************************************
        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     0.00000072     0.00000072    0.00000002          0.00000064    0.00000001       0.00000064    0.00000001
 1   2    -0.09961049    -0.09961049   -0.00229097         -0.09950966   -0.00228865      -0.09950966   -0.00228865
 1   3     0.00000000     0.00000000    0.00000000          0.00000000    0.00000000       0.00000000    0.00000000
 2   1     0.09961049     0.09961049    0.00229097          0.09950966    0.00228865       0.09950966    0.00228865
 2   2     0.00000072     0.00000072    0.00000002          0.00000064    0.00000001       0.00000064    0.00000001
 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     0.00000072     0.00000072    0.00000002          0.00000064    0.00000001       0.00000064    0.00000001

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        0.000000014688
          2   B       -0.002288646687
          3   C        0.000000014720
  

         po0_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A       -0.002396409267
        the matrix is  DEGENERATE  (within TOL)
  

         po1_NV_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000000011751
          2   B        0.000105443609
          3   C        0.000000011756
  

         po1_VC_FSURF

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

        Elements larger TOL=  0.1E-07
          1   A        0.000107762581
        the matrix is  DEGENERATE  (within TOL)
  
     ****************************************
     ****************************************
        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     0.30584305     0.30584305    0.00703416          0.31266313    0.00719101       0.31266313    0.00719101
 1   2    -0.00000002    -0.00000002   -0.00000000         -0.00000003   -0.00000000      -0.00000003   -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          0.00000003    0.00000000       0.00000003    0.00000000
 2   2     0.30584305     0.30584305    0.00703416          0.31266313    0.00719101       0.31266313    0.00719101
 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     0.30584305     0.30584305    0.00703416          0.31266313    0.00719101       0.31266313    0.00719101

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        0.007191014529
        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        0.003772832910
        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        0.003261325083
        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        0.003418181619
          2   B        0.003418181578
        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   142.16342611    3.19833044        139.06243633    3.19833044     139.06243633
 1   2     0.15421257     0.00000972    0.00000026          0.00001116    0.00000026       0.00001116
 1   3     0.15421257    -0.00000000   -0.00000000         -0.00000000   -0.00000000      -0.00000000
 2   1     0.15421257    -0.00000972   -0.00000026         -0.00001116   -0.00000026      -0.00001116
 2   2     0.15421257   142.16342611    3.19833044        139.06243633    3.19833044     139.06243633
 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   142.16342613    3.19833046        139.06243713    3.19833046     139.06243713
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.:                     0.30584
Conductivity in [1/(Ohm*m)]          703415.79923
Inverse Conductivity [muOhm.cm]         142.16343
Resistivity in [muOhm.cm]               142.16343 (no VC)  

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

Conductivity in a.u.:                     0.31266
Conductivity in [1/(Ohm*m)]          719101.45148
Inverse Conductivity [muOhm.cm]         139.06244
Resistivity in [muOhm.cm]               139.06244 (with VC)
Inclusion of vertex-correction increases conductivity by   2.2299%

     ****************************************
     ****************************************
        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>:      1293.547 secs


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

          MPI process number  0  out of  72 processes
          calculation for task = SIGMA     
          finished in subroutine <SIG>
          run time info  CPU       1294.261 sec
                         WALL      1295.392 sec

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

          program stopped regularly via STOP_REGULAR

