# serial: JuKKR_v3.1-1736-gb72ea30_intel_20220609232514
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2021

  Code version: v3.1-1736-gb72ea30
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1736-gb72ea30_intel_20220609232514
 Number of OpenMP threads used:    1
 Number of MPI ranks used:   12

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

-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
   <<< Reading in new style of run-options. >>>
# List of run options:
                  <calc_GF_Efermi>=  F   calculation of cluster Green function at E Fermi (former: 'GF-EF')
             <set_cheby_nospeedup>=  F   always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
                 <set_cheby_nosoc>=  F   set SOC strength to 0 for all atoms (former: 'NOSOC')
            <decouple_spins_cheby>=  F   decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
      <calc_complex_bandstructure>=  F   complex band structure (former: 'COMPLEX')
         <calc_exchange_couplings>=  F   calculate magnetic exchange coupling parameters (former: 'XCPL')
  <calc_exchange_couplings_energy>=  F   write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
               <calc_gmat_lm_full>=  F   calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
        <dirac_scale_SpeefOfLight>=  F   scale the speed of light for Dirac solver (former: 'CSCALE')
       <disable_charge_neutrality>=  F   no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
      <disable_print_serialnumber>=  F   deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
        <disable_reference_system>=  F   deactivate the tight-binding reference system (former: 'lrefsysf')
           <disable_tmat_sratrick>=  F   deactivate SRATRICK in solver for t-matirx (former: 'nosph')
                <fix_nonco_angles>=  F   fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
                  <formatted_file>=  F   write files ascii-format. only effective with some other write-options (former: 'fileverb')
          <impurity_operator_only>=  F   only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
                <modify_soc_Dirac>=  F   modify SOC for Dirac solver (former: 'SOC')
                     <no_madelung>=  F   do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
                       <print_Gij>=  F   print cluster G_ij matrices to outfile (former: 'Gmatij')
                      <print_gmat>=  F   print Gmat to outfile (former: 'Gmat')
                    <print_ickeck>=  F   enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
                     <print_kmesh>=  F   output of k-mesh (former: 'k-net')
                   <print_kpoints>=  F   print k-points to outfile (former: 'BZKP')
              <print_program_flow>=  F   monitor the program flow in some parts of the code (former: 'flow')
               <print_radial_mesh>=  F   write mesh information to output (former: 'RMESH')
                    <print_refpot>=  F   test output of refpot (former: 'REFPOT')
             <print_tau_structure>=  F   write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
                      <print_tmat>=  F   print t-matrix to outfile (former: 'tmat')
           <relax_SpinAngle_Dirac>=  F   relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
                   <search_Efermi>=  F   modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
                <set_gmat_to_zero>=  F   set GMAT=0 in evaluation of density (former: 'GMAT=0')
                <set_empty_system>=  F   set potential and nuclear charge to zero (former: 'zeropot')
                 <set_kmesh_large>=  F   set equal k-mesh (largest) for all energy points (former: 'fix mesh')
                 <set_kmesh_small>=  F   set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
            <set_tmat_noinversion>=  F   do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
                    <simulate_asa>=  F   set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
              <slow_mixing_Efermi>=  F   renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
                         <stop_1a>=  F   stop after main1a (former: 'STOP1A')
                         <stop_1b>=  F   stop after main1b (former: 'STOP1B')
                         <stop_1c>=  F   stop after main1c (former: 'STOP1C')
                 <symmetrize_gmat>=  F   use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
      <symmetrize_potential_cubic>=  F   keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
   <symmetrize_potential_madelung>=  F   symmetrize potential in consistency to madelung potential (former: 'potsymm')
          <torque_operator_onlyMT>=  F   for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
         <torque_operator_onlySph>=  F   for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
                         <use_BdG>=  F   use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
            <use_Chebychev_solver>=  F   use the Chebychev solver (former: 'NEWSOSOL')
                     <use_cond_LB>=  F   perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
                        <use_cont>=  F   no usage of embedding points. NEMB is set to 0. (former: 'CONT')
                <use_deci_onebulk>=  F   in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
                  <use_decimation>=  F   use Decimation technique for semi-infinite systems (former: 'DECIMATE')
                    <use_ewald_2d>=  F   use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
                     <use_full_BZ>=  F   use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
                        <use_ldau>=  F   use LDA+U as exchange-correlation potential (former: 'LDA+U')
                       <use_lloyd>=  F   use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
                        <use_qdos>=  F   writes out qdos files for band structure calculations. (former: 'qdos')
                     <use_readcpa>=  F   read cpa t-matrix from file (former: 'readcpa')
                <use_rigid_Efermi>=  F   keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
                    <use_semicore>=  F   use semicore contour (former: 'SEMICORE')
    <use_spherical_potential_only>=  F   keeping only spherical component of potential (former: 'Vspher')
               <use_virtual_atoms>=  F   add virtual atoms (former: 'VIRATOMS')
                 <write_BdG_tests>=  F   test options for Bogouliubov-deGennes (former: 'BdG_dev')
                       <write_DOS>=  F   write out DOS files in any case (also if npol!=0) (former: 'DOS')
                    <write_DOS_lm>=  F   write out DOS files with decomposition into l and m components (former: 'lmdos')
                <write_gmat_plain>=  F   write out Green function as plain text file (former: 'GPLAIN')
                <write_green_host>=  F   write green function of the host to file `green_host` (former: 'WRTGREEN')
                 <write_green_imp>=  F   write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
              <write_complex_qdos>=  F   write complex qdos to file (former: 'compqdos')
       <write_cpa_projection_file>=  F   write CPA projectors to file (former: 'projfile')
                  <write_deci_pot>=  F   write decimation-potential file (former: 'deci-pot')
                 <write_deci_tmat>=  F   write t-matrix to file 'decifile' (former: 'deci-out')
             <write_density_ascii>=  F   write density rho2ns to file densitydn.ascii (former: 'den-asci')
               <write_energy_mesh>=  F   write out the energy mesh to file `emesh.scf` (former: 'EMESH')
     <write_generalized_potential>=  F   write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
                 <write_gmat_file>=  F   write GMAT to file (former: 'gmatfile')
                 <write_gref_file>=  F   write GREF to file (former: 'greffile')
                <write_gmat_ascii>=  F   write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
              <write_kkrimp_input>=  F   write out files for KKRimp-code (former: 'KKRFLEX')
             <write_kkrsusc_input>=  F   write out files for KKRsusc-code (former: 'KKRSUSC')
                 <write_kpts_file>=  F   write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
           <write_lloyd_cdos_file>=  F   write Lloyd array to file  (former: 'wrtcdos')
          <write_lloyd_dgref_file>=  F   write Lloyd array to file  (former: 'wrtdgref')
          <write_lloyd_dtmat_file>=  F   write Lloyd array to file  (former: 'wrtdtmat')
                <write_lloyd_file>=  F   write several Lloyd-arrays to files (former: 'llyfiles')
           <write_lloyd_g0tr_file>=  F   write Lloyd array to file  (former: 'wrtgotr')
        <write_lloyd_tralpha_file>=  F   write Lloyd array to file  (former: 'wrttral')
             <write_madelung_file>=  F   write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
                <write_pkkr_input>=  F   write out files for Pkkprime-code (former: 'FERMIOUT')
            <write_pkkr_operators>=  F   for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
           <write_potential_tests>=  F   write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
                    <write_rho2ns>=  F   write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
                <write_rhoq_input>=  F   write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
                 <write_tmat_file>=  F   write t-matix to file (former: 'tmatfile')
               <write_tb_coupling>=  F   write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
                  <calc_wronskian>=  F   calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
             <use_broyden_spinmix>=  F   use broyden spin mixing for noncollinear angles
            <write_angles_alliter>=  F   write out noncollinear angles for all iterations
*** SLAB - INTERFACE CALCULATION ***

 Number of embedded atoms NEMB=NLBASIS + NRBASIS=           6
         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      5.45185168
Number of LEFT  Host Layers :    10 with     3 basis
Number of RIGHT Host Layers :    10 with     3 basis
Left  side periodicity :    0.00000   0.00000  -2.44949
Right side periodicity :    0.00000   0.00000   2.44949
    Geommetry used : 
 ATOM       TX          TY          TZ 
--------------- Left  Host -------------- 
   30   -0.50000000   -0.28867513  -25.31139401    0
   29   -0.50000000    0.28867513  -26.12789059    0
   28    0.00000000    0.00000000  -26.94438717    0
   27   -0.50000000   -0.28867513  -22.86190427    0
   26   -0.50000000    0.28867513  -23.67840085    0
   25    0.00000000    0.00000000  -24.49489743    0
   24   -0.50000000   -0.28867513  -20.41241452    0
   23   -0.50000000    0.28867513  -21.22891110    0
   22    0.00000000    0.00000000  -22.04540769    0
   21   -0.50000000   -0.28867513  -17.96292478    0
   20   -0.50000000    0.28867513  -18.77942136    0
   19    0.00000000    0.00000000  -19.59591794    0
   18   -0.50000000   -0.28867513  -15.51343504    0
   17   -0.50000000    0.28867513  -16.32993162    0
   16    0.00000000    0.00000000  -17.14642820    0
   15   -0.50000000   -0.28867513  -13.06394529    0
   14   -0.50000000    0.28867513  -13.88044188    0
   13    0.00000000    0.00000000  -14.69693846    0
   12   -0.50000000   -0.28867513  -10.61445555    0
   11   -0.50000000    0.28867513  -11.43095213    0
   10    0.00000000    0.00000000  -12.24744871    0
    9   -0.50000000   -0.28867513   -8.16496581    0
    8   -0.50000000    0.28867513   -8.98146239    0
    7    0.00000000    0.00000000   -9.79795897    0
    6   -0.50000000   -0.28867513   -5.71547607    0
    5   -0.50000000    0.28867513   -6.53197265    0
    4    0.00000000    0.00000000   -7.34846923    0
    3   -0.50000000   -0.28867513   -3.26598632    0
    2   -0.50000000    0.28867513   -4.08248290    0
    1    0.00000000    0.00000000   -4.89897949    0
---------------   S L A B  -------------- 
    1    0.00000000    0.00000000   -2.44948974
    2   -0.50000000    0.28867513   -1.63299316
    3   -0.50000000   -0.28867513   -0.81649658
    4    0.00000000    0.00000000    0.00000000
    5   -0.50000000    0.28867513    0.81649658
    6   -0.50000000   -0.28867513    1.63299316
    7    0.00000000    0.00000000    2.44948974
    8   -0.50000000    0.28867513    3.26598632
    9   -0.50000000   -0.28867513    4.08248290
   10    0.00000000    0.00000000    4.89897949
   11   -0.50000000    0.28867513    5.71547607
   12   -0.50000000   -0.28867513    6.53197265
--------------- Right Host -------------- 
    1    0.00000000    0.00000000    7.34846923    0
    2   -0.50000000    0.28867513    8.16496581    0
    3   -0.50000000   -0.28867513    8.98146239    0
    4    0.00000000    0.00000000    9.79795897    0
    5   -0.50000000    0.28867513   10.61445555    0
    6   -0.50000000   -0.28867513   11.43095213    0
    7    0.00000000    0.00000000   12.24744871    0
    8   -0.50000000    0.28867513   13.06394529    0
    9   -0.50000000   -0.28867513   13.88044188    0
   10    0.00000000    0.00000000   14.69693846    0
   11   -0.50000000    0.28867513   15.51343504    0
   12   -0.50000000   -0.28867513   16.32993162    0
   13    0.00000000    0.00000000   17.14642820    0
   14   -0.50000000    0.28867513   17.96292478    0
   15   -0.50000000   -0.28867513   18.77942136    0
   16    0.00000000    0.00000000   19.59591794    0
   17   -0.50000000    0.28867513   20.41241452    0
   18   -0.50000000   -0.28867513   21.22891110    0
   19    0.00000000    0.00000000   22.04540769    0
   20   -0.50000000    0.28867513   22.86190427    0
   21   -0.50000000   -0.28867513   23.67840085    0
   22    0.00000000    0.00000000   24.49489743    0
   23   -0.50000000    0.28867513   25.31139401    0
   24   -0.50000000   -0.28867513   26.12789059    0
   25    0.00000000    0.00000000   26.94438717    0
   26   -0.50000000    0.28867513   27.76088375    0
   27   -0.50000000   -0.28867513   28.57738033    0
   28    0.00000000    0.00000000   29.39387691    0
   29   -0.50000000    0.28867513   30.21037349    0
   30   -0.50000000   -0.28867513   31.02687008    0
 NSPIN 
   2
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0   0   0   0   0   0   0   0   0   0
   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
 Found 2D mode: resetting BZDIVIDE(3) to 1
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
        30        30         1
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    2.23885021605600     
---+---------------------------------------------------------------------------
 RBASIS
SITE                BASIS VECTORS                 THETA   PHI CPA OCC KAOEZ
---+--------------+--------------+--------------+------------------------------
   1     0.00000000     0.00000000    -2.44948974   0.0   0.0   0   1  1
   2    -0.50000000     0.28867513    -1.63299316   0.0   0.0   0   1  2
   3    -0.50000000    -0.28867513    -0.81649658   0.0   0.0   0   1  3
   4     0.00000000     0.00000000     0.00000000   0.0   0.0   0   1  4
   5    -0.50000000     0.28867513     0.81649658   0.0   0.0   0   1  5
   6    -0.50000000    -0.28867513     1.63299316   0.0   0.0   0   1  6
   7     0.00000000     0.00000000     2.44948974   0.0   0.0   0   1  7
   8    -0.50000000     0.28867513     3.26598632   0.0   0.0   0   1  8
   9    -0.50000000    -0.28867513     4.08248290   0.0   0.0   0   1  9
  10     0.00000000     0.00000000     4.89897949   0.0   0.0   0   1 10
  11    -0.50000000     0.28867513     5.71547607   0.0   0.0   0   1 11
  12    -0.50000000    -0.28867513     6.53197265   0.0   0.0   0   1 12
 ATOMINFOC or ATOMINFO:
 NATYP 
  12
   Z lmx     KFG cls pot ntc  MTFAC irns SITE  CONC
---+---------------------------------------------------------------------------
  0.   0    0000   1   0   1  0.0000  -1    1  1.00000
  0.   0    0000   1   0   1  0.0000  -1    2  1.00000
  0.   0    0000   1   0   1  0.0000  -1    3  1.00000
 79.   0    0000   1   0   1  0.0000  -1    4  1.00000
 79.   0    0000   1   0   1  0.0000  -1    5  1.00000
 79.   0    0000   1   0   1  0.0000  -1    6  1.00000
 79.   0    0000   1   0   1  0.0000  -1    7  1.00000
 79.   0    0000   1   0   1  0.0000  -1    8  1.00000
 79.   0    0000   1   0   1  0.0000  -1    9  1.00000
  0.   0    0000   1   0   1  0.0000  -1   10  1.00000
  0.   0    0000   1   0   1  0.0000  -1   11  1.00000
  0.   0    0000   1   0   1  0.0000  -1   12  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 NSTEPS
 200
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "
 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.500000    1.000000  600.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      5      7     29      7
------+------+------+------+---------------------------------------------------
------+------+------+----------------------------------------------------------
  IFILE    IPE ISHIFT ESHIFT
     13      1      0    0.000000
------+------+------+-----------+----------------------------------------------
 KSHAPE    IRM    INS   ICST INSREF
      2    900      1      2      0
------+------+------+------+------+--------------------------------------------
   KCOR  KVREL    KWS   KHYP KHFIELD   KXC
      2      1      2      0      0      2
------+------+------+------+------+------+-------------------------------------
    KTE   KPRE   KEFG  KVMAD 
      1      1      0      0
------+------+------+------+------+--------------------------------------------
   IMIX    IGF    ICC
      5      0      0
------+------+------+------+---------------------------------------------------
 ITDBRY
     40
------+------------------------------------------------------------------------
      STRMIX        FCM       QBOUND
    0.010000   20.000000    0.000000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.010000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0000
 VCONST                       :       0.000000
 mixing factor used           :       0.010000
 convergence quality required :       1.00D-08
 make use of CPA algorithm    :             NO

                                 check of dimension-data consistency
                                 -----------------------------------
                                        lmax   : (     2,     2)
                                        natyp  : (    12,    12)
                                        irm    : (   900,   900)
                                        nspin  : (     2,     2)



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :   -1 irnsd :  890
                               representive atom no.  2 irns :   -1 irnsd :  890
                               representive atom no.  3 irns :   -1 irnsd :  890
                               representive atom no.  4 irns :   -1 irnsd :  890
                               representive atom no.  5 irns :   -1 irnsd :  890
                               representive atom no.  6 irns :   -1 irnsd :  890
                               representive atom no.  7 irns :   -1 irnsd :  890
                               representive atom no.  8 irns :   -1 irnsd :  890
                               representive atom no.  9 irns :   -1 irnsd :  890
                               representive atom no. 10 irns :   -1 irnsd :  890
                               representive atom no. 11 irns :   -1 irnsd :  890
                               representive atom no. 12 irns :   -1 irnsd :  890


                        spin polarized calculation
                      s.r.a. calculation                        
                      core relaxation nonsra                    
                      exact cell treatment (shape correction)   
                      Vosko,Wilk,Nusair      exchange-correlation potential
                      non spherical input potential for cluster 
                      using  2-th. born approximation 
 *******************************************************************************
 IXIPOL
   0   0   0   0   0   0   0   0   0   0
   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    NAEZ    NEMB  
      12       6
-------+-------+-------+-------------------------------------------------------
    NCLS    NREF   NINEQ
       1       0      12
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------
 
     0.00000000     0.00000000    -4.89897949    13     0
    -0.50000000     0.28867513    -4.08248290    14     0
    -0.50000000    -0.28867513    -3.26598632    15     0
     0.00000000     0.00000000     7.34846923    16     0
    -0.50000000     0.28867513     8.16496581    17     0
    -0.50000000    -0.28867513     8.98146239    18     0
-------+-------+-------+-------+-------+-------+-------+-----------------------
 < MEMWFSAVE >, use default:           0
 < UNITMEMWFSAVE >, use default:           2 
 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
 automatically speeding up calculation (use option <set_cheby_nospeedup> to prev
 ent this)
 this diables wf saving automatically
-------------------------------------------------------------------------------
 KMROT
       0
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< 
===============================================================================
                       LATTIX99: surface geometry mode
===============================================================================
 
     Lattice constants :  ALAT =  5.45185168     2*PI/ALAT =  1.15248647

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         ----------------------                ----------------------
     a_1:  1.000000  0.000000                    5.451852  0.000000
     a_2:  0.500000  0.866025                    2.725926  4.721442
         ----------------------                ----------------------
 
     Unit cell volume :  V =    0.86602540 (ALAT**2) =    25.74060180 (a.u.**2)

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         ----------------------                ----------------------
     b_1:  1.000000 -0.577350                    1.152486 -0.665388
     b_2:  0.000000  1.154701                    0.000000  1.330777
         ----------------------                ----------------------
 
     < RRGEN > : generation of real space mesh RR(NR)

          Radius R        :        8.914224 (ALAT    units)
                 R**2     :       79.463382 (ALAT**2 units)
          mesh divisions  :          9    9
          vectors created :             275
 
===============================================================================
                       SCALEVEC: scale site coordinates
                                 bring all to CARTESIAN system
===============================================================================
 
     Site coordinates will not be scaled
 CARTESIAN coordinates
                                          ---> No transformation required
              ---------------------------------------------
                    Positions of ALL generated sites 
                  in CARTESIAN coordinates (ALAT units)
              ---------------------------------------------
               IQ       x           y           z       IT
               **************** Left  Host ***************
                30   -0.500000   -0.288675  -25.311394  3
                29   -0.500000    0.288675  -26.127891  2
                28    0.000000    0.000000  -26.944387  1
                27   -0.500000   -0.288675  -22.861904  3
                26   -0.500000    0.288675  -23.678401  2
                25    0.000000    0.000000  -24.494897  1
                24   -0.500000   -0.288675  -20.412415  3
                23   -0.500000    0.288675  -21.228911  2
                22    0.000000    0.000000  -22.045408  1
                21   -0.500000   -0.288675  -17.962925  3
                20   -0.500000    0.288675  -18.779421  2
                19    0.000000    0.000000  -19.595918  1
                18   -0.500000   -0.288675  -15.513435  3
                17   -0.500000    0.288675  -16.329932  2
                16    0.000000    0.000000  -17.146428  1
                15   -0.500000   -0.288675  -13.063945  3
                14   -0.500000    0.288675  -13.880442  2
                13    0.000000    0.000000  -14.696938  1
                12   -0.500000   -0.288675  -10.614456  3
                11   -0.500000    0.288675  -11.430952  2
                10    0.000000    0.000000  -12.247449  1
                 9   -0.500000   -0.288675   -8.164966  3
                 8   -0.500000    0.288675   -8.981462  2
                 7    0.000000    0.000000   -9.797959  1
                 6   -0.500000   -0.288675   -5.715476  3
                 5   -0.500000    0.288675   -6.531973  2
                 4    0.000000    0.000000   -7.348469  1
                 3   -0.500000   -0.288675   -3.265986  3
                 2   -0.500000    0.288675   -4.082483  2
                 1    0.000000    0.000000   -4.898979  1
               ****************   S L A B  ***************
                 1    0.000000    0.000000   -2.449490  1
                 2   -0.500000    0.288675   -1.632993  2
                 3   -0.500000   -0.288675   -0.816497  3
                 4    0.000000    0.000000    0.000000  4
                 5   -0.500000    0.288675    0.816497  5
                 6   -0.500000   -0.288675    1.632993  6
                 7    0.000000    0.000000    2.449490  7
                 8   -0.500000    0.288675    3.265986  8
                 9   -0.500000   -0.288675    4.082483  9
                10    0.000000    0.000000    4.898979 10
                11   -0.500000    0.288675    5.715476 11
                12   -0.500000   -0.288675    6.531973 12
               **************** Right Host ***************
                 1    0.000000    0.000000    7.348469  1
                 2   -0.500000    0.288675    8.164966  2
                 3   -0.500000   -0.288675    8.981462  3
                 4    0.000000    0.000000    9.797959  1
                 5   -0.500000    0.288675   10.614456  2
                 6   -0.500000   -0.288675   11.430952  3
                 7    0.000000    0.000000   12.247449  1
                 8   -0.500000    0.288675   13.063945  2
                 9   -0.500000   -0.288675   13.880442  3
                10    0.000000    0.000000   14.696938  1
                11   -0.500000    0.288675   15.513435  2
                12   -0.500000   -0.288675   16.329932  3
                13    0.000000    0.000000   17.146428  1
                14   -0.500000    0.288675   17.962925  2
                15   -0.500000   -0.288675   18.779421  3
                16    0.000000    0.000000   19.595918  1
                17   -0.500000    0.288675   20.412415  2
                18   -0.500000   -0.288675   21.228911  3
                19    0.000000    0.000000   22.045408  1
                20   -0.500000    0.288675   22.861904  2
                21   -0.500000   -0.288675   23.678401  3
                22    0.000000    0.000000   24.494897  1
                23   -0.500000    0.288675   25.311394  2
                24   -0.500000   -0.288675   26.127891  3
                25    0.000000    0.000000   26.944387  1
                26   -0.500000    0.288675   27.760884  2
                27   -0.500000   -0.288675   28.577380  3
                28    0.000000    0.000000   29.393877  1
                29   -0.500000    0.288675   30.210373  2
                30   -0.500000   -0.288675   31.026870  3
              ---------------------------------------------

 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.23885021605600       RCUTXY =    2.23885021605600     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          79
 clsgen_tb: Touching RMT of site:           1 :  0.500000000000000     
 clsgen_tb: cluster size of site:           2 :          79
 clsgen_tb: Touching RMT of site:           2 :  0.500000000000000     
 clsgen_tb: cluster size of site:           3 :          79
 clsgen_tb: Touching RMT of site:           3 :  0.500000000000000     
 clsgen_tb: cluster size of site:           4 :          79
 clsgen_tb: Touching RMT of site:           4 :  0.500000000000000     
 clsgen_tb: cluster size of site:           5 :          79
 clsgen_tb: Touching RMT of site:           5 :  0.500000000000000     
 clsgen_tb: cluster size of site:           6 :          79
 clsgen_tb: Touching RMT of site:           6 :  0.500000000000000     
 clsgen_tb: cluster size of site:           7 :          79
 clsgen_tb: Touching RMT of site:           7 :  0.500000000000000     
 clsgen_tb: cluster size of site:           8 :          79
 clsgen_tb: Touching RMT of site:           8 :  0.500000000000000     
 clsgen_tb: cluster size of site:           9 :          79
 clsgen_tb: Touching RMT of site:           9 :  0.500000000000000     
 clsgen_tb: cluster size of site:          10 :          79
 clsgen_tb: Touching RMT of site:          10 :  0.499999999999999     
 clsgen_tb: cluster size of site:          11 :          79
 clsgen_tb: Touching RMT of site:          11 :  0.500000000000000     
 clsgen_tb: cluster size of site:          12 :          79
 clsgen_tb: Touching RMT of site:          12 :  0.500000000000000     
 clsgen_tb: cluster size of site:          13 :          79
 clsgen_tb: Touching RMT of site:          13 :  0.500000000000000     
 clsgen_tb: cluster size of site:          14 :          79
 clsgen_tb: Touching RMT of site:          14 :  0.499999999999999     
 clsgen_tb: cluster size of site:          15 :          79
 clsgen_tb: Touching RMT of site:          15 :  0.500000000000000     
 clsgen_tb: cluster size of site:          16 :          79
 clsgen_tb: Touching RMT of site:          16 :  0.500000000000000     
 clsgen_tb: cluster size of site:          17 :          79
 clsgen_tb: Touching RMT of site:          17 :  0.500000000000000     
 clsgen_tb: cluster size of site:          18 :          79
 clsgen_tb: Touching RMT of site:          18 :  0.500000000000000     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    4 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    5 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    6 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    7 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    8 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom    9 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   10 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   11 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   12 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
 Clusters from clsgen_tb in outer region, left:
CLSGEN_TB: Atom   13 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   14 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   15 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
 Clusters from clsgen_tb in outer region, right:
CLSGEN_TB: Atom   16 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   17 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
CLSGEN_TB: Atom   18 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   79
 Coupling matrix:
   1 111000000000
   2 111100000000
   3 111110000000
   4 011111000000
   5 001111100000
   6 000111110000
   7 000011111000
   8 000001111100
   9 000000111110
  10 000000011111
  11 000000001111
  12 000000000111
 CLSGEN_TB: Number of layers in a principal layer: NPRINC=           2
 CLSGEN_TB: WARNING --- User-supplied NPRINCD=           1  is INCORRECT!
 Truncated coupling matrix:
   1 001000000000
   2 000100000000
   3 100010000000
   4 010001000000
   5 001000100000
   6 000100010000
   7 000010001000
   8 000001000100
   9 000000100010
  10 000000010001
  11 000000001000
  12 000000000100
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Automatically overwriting nprincd with            2
 Dimension and Input Data CHECK
 NPRINCD  NLAYER
       2       6
-------+-------+---------------------------------------------------------------
   ncell :            1          12
   nfun  :            9         289
 <#Vac0 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Vac0 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
Doing calculation with potential: MD5 (potential) = 0da9db465e4f44ab9359588b9396399e
Doing calculation with shapefun: MD5 (shapefun) = e44699854c3c6a613b4e50f3984029d8
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.577433 (Ry)
     E max =     0.577433 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  48             poles = 5
                       contour: N1 = 7, N2 =  29, N3 = 7
 
 >>> SHAPE : IMAXSH(      199),NGSHD :    60000
===============================================================================
                  MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
 
     < LATTICE3D > : generating direct/reciprocal lattice vectors

          R max = 54.51852 (a.u.)
          G max = 18.34239 (1/a.u.)

                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice    367      37   54.51852
          Recipr. lattice 155065    7177   18.34149
                         ------------------------------

     < STRMAT > : calculating lattice sums

===============================================================================
               BZKINT0: finding symmetry, setting BZ integration
===============================================================================

     < FINDGROUP > : Finding symmetry operations

        ------------------------------------------------------------
        3D symmetries:
 found for this lattice:  6
        ------------------------------------------------------------
        E           IC2x        C3z         C3z-1       IC2A      
        IC2B      
        ------------------------------------------------------------

     < BZKMESH > : creating k-mesh, write to file kpoints

        number of different k-meshes : 4
        the direct lattice  6 symmetries will be used

        -----------------------------------
           k-mesh    NofKs N kx N ky N kz vol BZ
        -----------------------------------
                1      166   30   30    1  0.1088
                2       85   21   21    1  0.1088
                3       46   15   15    1  0.1088
                4       22   10   10    1  0.1088
        -----------------------------------

     <SYMTAUMAT> : rotation matrices acting on t/G/tau

        ---------------------------------------------------------
        ISYM            INV          Euler angles      Unitarity
        ---------------------------------------------------------
         1   E           0   0.00000   0.00000   0.00000   T
         2   IC2x        1 180.00000 180.00000   0.00000   T
         3   C3z         0 120.00000   0.00000   0.00000   T
         4   C3z-1       0-120.00000   0.00000   0.00000   T
         5   IC2A        1 -60.00000 180.00000   0.00000   T
         6   IC2B        1  60.00000 180.00000   0.00000   T
        ---------------------------------------------------------

     < GFSHELLS > : setting up indices of the GF blocks

        Different shells for GF calculation :  12

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : BANDED MATRIX (slab)               

===============================================================================
                               < KKR0 finished >
===============================================================================

 create_newcomms_group_ie input:          12          12           1
==================================================
    MPI parallelization: use   12 ranks
    create processor array of size (nat x ne)   1 x  12
    nranks_at:    12, nranks_ie:    1
                N_E
         <--------------->
       ^ ( | | | | | | | )
       | ( | | | | | | | )
  N_at | ( | | | | | | | )
       | ( | | | | | | | )
       v ( | | | | | | | )
