# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120351
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2021

  Code version: v3.1-1953-ga8f14635
  Compile options: gnu  
  serial number for files: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120351
-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
 Old style of run- and test-options found. Testing input:
     Enable runoption 'calc_exchange_couplings'
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 XCPL    //        //        //        //        //        //        //        
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 TEST OPTIONS:
         //        //        //        //        //        //        //        
         //        //        //        //        //        //        //        

-------------------------------------------------------------------------------
   <<< Reading in new style of run-options. >>>
   WARNING: this may overwrite old-style 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_spin_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>= T   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')
                    <gflle_to_npy>= F   Write G_LL'(k,E) to npy files, one file per atom and energy
        <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_rllsll>= F   switch to previous approach to compute wavefunctions in Chebyshev solver
                     <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
                  <write_tmat_all>= F   write out the tmat for all energies and all atoms
          <write_double_precision>= F   write out kkrflex files in double precision
                <calc_onsite_only>= F   calculate not the full Green function for the density but take the onsite part alone
                  <use_gmat_unity>= F   set the structural GF to the unity matrix for test purposes
                 <soc_no_spinflip>= F   set spin-flip components of the SOC Hamiltonian to zero
         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      4.64788893
 NSPIN 
   2
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
        10        10        10
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    2.5171360944790000     
---+---------------------------------------------------------------------------
 RBASIS
SITE                BASIS VECTORS                 THETA   PHI CPA OCC KAOEZ
---+--------------+--------------+--------------+------------------------------
   1     0.00000000     0.00000000     0.00000000   0.0   0.0   0   1  1
 ATOMINFOC or ATOMINFO:
 NATYP 
   1
   Z lmx     KFG cls pot ntc  MTFAC irns SITE  CONC
---+---------------------------------------------------------------------------
 26.   0    0000   1   0   1  0.0000  -1    1  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 IGF.NE.0, setting NSTEPS to 1
 ICC.NE.0, setting NSTEPS to 1
 RUNOPT XCPL used, setting NSTEPS to 1
 RUNOPT XCPL used, enabling set_kmesh_large
 NSTEPS
   1
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "

 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.500000    1.000000  600.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      5      3     10      3
------+------+------+------+---------------------------------------------------
------+------+------+----------------------------------------------------------
  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      1     -1
------+------+------+------+---------------------------------------------------
 ITDBRY
     40
------+------------------------------------------------------------------------
      STRMIX        FCM       QBOUND
    0.030000   20.000000    0.000000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.050000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0000
 VCONST                       :       0.000000
 mixing factor used           :       0.050000
 convergence quality required :       1.00D-08
 make use of CPA algorithm    :             NO

                                 check of dimension-data consistency
                                 -----------------------------------
                                        lmax   : (     2,     2)
                                        natyp  : (     1,     1)
                                        irm    : (   900,   900)
                                        nspin  : (     2,     2)



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 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
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    NAEZ    NEMB  
       1       0
-------+-------+-------+-------------------------------------------------------
    NCLS    NREF   NINEQ
       1       0       1
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------

-------+-------+-------+-------+-------+-------+-------+-----------------------
 < MEMWFSAVE >, use default:           0
 < UNITMEMWFSAVE >, use default:           2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
-------------------------------------------------------------------------------
 KMROT
       0
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< 
===============================================================================
                         LATTIX99: bulk geometry mode
===============================================================================

     Lattice constants :  ALAT =  4.64788893     2*PI/ALAT =  1.35183637

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         --------------------------------      --------------------------------
     a_1:  0.577350  0.577350  0.577350          2.683460  2.683460  2.683460
     a_2:  0.577350 -0.577350 -0.577350          2.683460 -2.683460 -2.683460
     a_3: -0.577350  0.577350 -0.577350         -2.683460  2.683460 -2.683460
         --------------------------------      --------------------------------

     Unit cell volume :  V =    0.76980036 (ALAT**3) =    77.29392015 (a.u.**3)

     WARNING : Unit cell volume inconsistent with the average WS-radius
               Unit cell volume        =   77.29392015
               NAEZ * WSRav^3 * 4*PI/3 =    0.00000000
               difference              =   77.29392015

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         --------------------------------      --------------------------------
     b_1:  0.866025  0.866025 -0.000000          1.170725  1.170725 -0.000000
     b_2:  0.866025  0.000000 -0.866025          1.170725  0.000000 -1.170725
     b_3:  0.000000  0.866025 -0.866025          0.000000  1.170725 -1.170725
         --------------------------------      --------------------------------

     < RRGEN > : generation of real space mesh RR(NR)

          Radius R        :        9.232061 (ALAT    units)
                 R**2     :       85.230947 (ALAT**2 units)
          mesh divisions  :     9    9    9
          vectors created :            3817

===============================================================================
                       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
            ---------------------------------------------------
                 1    0.000000    0.000000    0.000000  1
            ---------------------------------------------------

 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.5171360944790000       RCUTXY =    2.5171360944790000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          89
 clsgen_tb: Touching RMT of site:           1 :  0.49999999999999956     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.3000000 Vref 8.0000000 TB-cluster    1 Sites   89
 Coupling matrix:
   1 1
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
   ncell :            1           1
   nfun  :           15         289
 <#Fe26 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Fe26 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
Doing calculation with potential: 00000000000000000000000000000000  potential
Doing calculation with shapefun: 00000000000000000000000000000000  shapefun

===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================

     E min =    -0.500000 (Ry)        Fermi energy =     0.709044 (Ry)
     E max =     0.709044 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  21             poles = 5
                       contour: N1 = 3, N2 =  10, N3 = 3

 >>> SHAPE : IMAXSH(      165),NGSHD :    60000
===============================================================================
                  MADELUNG3D: setting bulk Madelung coefficients
===============================================================================

     < LATTICE3D > : generating direct/reciprocal lattice vectors

          R max = 32.53522 (a.u.)
          G max = 13.98484 (1/a.u.)

                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice   1893      51   32.53522
          Recipr. lattice   3559      67   13.95079
                         ------------------------------

     < STRMAT > : calculating lattice sums

===============================================================================
               SETGIJTAB: setting task-specific Gij pairs
===============================================================================

     < GIJXCPL > : Exchange coupling constants calculation

      Range of calculating Jij around each atom
            spherical cluster of radius : 2.0329 (ALAT)

      Sites j sought within a parallelipiped
      of size  (  9*a_1) X (  9*a_2) X (  9*a_3)
       - all of the  1 atoms of the u.c. will be taken into account

        Jij connections set
          --------------------
            I    no. of J'S
          --------------------
             1            58
          --------------------

      Number of different sites (NATOMIMP) :      59
      Number of pairs set       (NOFGIJ)   :      58
        -----------------------------------------------------------------------
         pair| I  IQ           position         J  JQ           position
        -----------------------------------------------------------------------
           1 |  1   1   0.0000  0.0000  0.0000   2   1  -1.1547 -1.1547  1.1547
           2 |  1   1   0.0000  0.0000  0.0000   3   1  -1.7321 -0.5774  0.5774
           3 |  1   1   0.0000  0.0000  0.0000   4   1  -0.5774 -1.7321  0.5774
           4 |  1   1   0.0000  0.0000  0.0000   5   1  -1.1547 -1.1547  0.0000
           5 |  1   1   0.0000  0.0000  0.0000   6   1  -1.7321 -0.5774 -0.5774
           6 |  1   1   0.0000  0.0000  0.0000   7   1  -0.5774 -1.7321 -0.5774
           7 |  1   1   0.0000  0.0000  0.0000   8   1  -1.1547 -1.1547 -1.1547
           8 |  1   1   0.0000  0.0000  0.0000   9   1  -0.5774 -0.5774  1.7321
           9 |  1   1   0.0000  0.0000  0.0000  10   1  -1.1547  0.0000  1.1547
          10 |  1   1   0.0000  0.0000  0.0000  11   1  -1.7321  0.5774  0.5774
          11 |  1   1   0.0000  0.0000  0.0000  12   1   0.0000 -1.1547  1.1547
          12 |  1   1   0.0000  0.0000  0.0000  13   1  -0.5774 -0.5774  0.5774
          13 |  1   1   0.0000  0.0000  0.0000  14   1  -1.1547  0.0000  0.0000
          14 |  1   1   0.0000  0.0000  0.0000  15   1  -1.7321  0.5774 -0.5774
          15 |  1   1   0.0000  0.0000  0.0000  16   1   0.5774 -1.7321  0.5774
          16 |  1   1   0.0000  0.0000  0.0000  17   1   0.0000 -1.1547  0.0000
          17 |  1   1   0.0000  0.0000  0.0000  18   1  -0.5774 -0.5774 -0.5774
          18 |  1   1   0.0000  0.0000  0.0000  19   1  -1.1547  0.0000 -1.1547
          19 |  1   1   0.0000  0.0000  0.0000  20   1   0.5774 -1.7321 -0.5774
          20 |  1   1   0.0000  0.0000  0.0000  21   1   0.0000 -1.1547 -1.1547
          21 |  1   1   0.0000  0.0000  0.0000  22   1  -0.5774 -0.5774 -1.7321
          22 |  1   1   0.0000  0.0000  0.0000  23   1  -0.5774  0.5774  1.7321
          23 |  1   1   0.0000  0.0000  0.0000  24   1  -1.1547  1.1547  1.1547
          24 |  1   1   0.0000  0.0000  0.0000  25   1   0.5774 -0.5774  1.7321
          25 |  1   1   0.0000  0.0000  0.0000  26   1   0.0000  0.0000  1.1547
          26 |  1   1   0.0000  0.0000  0.0000  27   1  -0.5774  0.5774  0.5774
          27 |  1   1   0.0000  0.0000  0.0000  28   1  -1.1547  1.1547  0.0000
          28 |  1   1   0.0000  0.0000  0.0000  29   1   1.1547 -1.1547  1.1547
          29 |  1   1   0.0000  0.0000  0.0000  30   1   0.5774 -0.5774  0.5774
          30 |  1   1   0.0000  0.0000  0.0000  31   1  -0.5774  0.5774 -0.5774
          31 |  1   1   0.0000  0.0000  0.0000  32   1  -1.1547  1.1547 -1.1547
          32 |  1   1   0.0000  0.0000  0.0000  33   1   1.1547 -1.1547  0.0000
          33 |  1   1   0.0000  0.0000  0.0000  34   1   0.5774 -0.5774 -0.5774
          34 |  1   1   0.0000  0.0000  0.0000  35   1   0.0000  0.0000 -1.1547
          35 |  1   1   0.0000  0.0000  0.0000  36   1  -0.5774  0.5774 -1.7321
          36 |  1   1   0.0000  0.0000  0.0000  37   1   1.1547 -1.1547 -1.1547
          37 |  1   1   0.0000  0.0000  0.0000  38   1   0.5774 -0.5774 -1.7321
          38 |  1   1   0.0000  0.0000  0.0000  39   1   0.5774  0.5774  1.7321
          39 |  1   1   0.0000  0.0000  0.0000  40   1   0.0000  1.1547  1.1547
          40 |  1   1   0.0000  0.0000  0.0000  41   1  -0.5774  1.7321  0.5774
          41 |  1   1   0.0000  0.0000  0.0000  42   1   1.1547  0.0000  1.1547
          42 |  1   1   0.0000  0.0000  0.0000  43   1   0.5774  0.5774  0.5774
          43 |  1   1   0.0000  0.0000  0.0000  44   1   0.0000  1.1547  0.0000
          44 |  1   1   0.0000  0.0000  0.0000  45   1  -0.5774  1.7321 -0.5774
          45 |  1   1   0.0000  0.0000  0.0000  46   1   1.7321 -0.5774  0.5774
          46 |  1   1   0.0000  0.0000  0.0000  47   1   1.1547  0.0000  0.0000
          47 |  1   1   0.0000  0.0000  0.0000  48   1   0.5774  0.5774 -0.5774
          48 |  1   1   0.0000  0.0000  0.0000  49   1   0.0000  1.1547 -1.1547
          49 |  1   1   0.0000  0.0000  0.0000  50   1   1.7321 -0.5774 -0.5774
          50 |  1   1   0.0000  0.0000  0.0000  51   1   1.1547  0.0000 -1.1547
          51 |  1   1   0.0000  0.0000  0.0000  52   1   0.5774  0.5774 -1.7321
          52 |  1   1   0.0000  0.0000  0.0000  53   1   1.1547  1.1547  1.1547
          53 |  1   1   0.0000  0.0000  0.0000  54   1   0.5774  1.7321  0.5774
          54 |  1   1   0.0000  0.0000  0.0000  55   1   1.7321  0.5774  0.5774
          55 |  1   1   0.0000  0.0000  0.0000  56   1   1.1547  1.1547  0.0000
          56 |  1   1   0.0000  0.0000  0.0000  57   1   0.5774  1.7321 -0.5774
          57 |  1   1   0.0000  0.0000  0.0000  58   1   1.7321  0.5774 -0.5774
          58 |  1   1   0.0000  0.0000  0.0000  59   1   1.1547  1.1547 -1.1547
        -----------------------------------------------------------------------

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

     < FINDGROUP > : Finding symmetry operations

        ------------------------------------------------------------
        3D symmetries:
 found for this lattice: 48
        ------------------------------------------------------------
        E           C3alfa      C3beta      C3gamma     C3delta   
        C3alfa-1    C3beta-1    C3gamma-1   C3delta-1   C2x       
        C2y         C2z         C4x         C4y         C4z       
        C4x-1       C4y-1       C4z-1       C2a         C2b       
        C2c         C2d         C2e         C2f         IE        
        IC3alfa     IC3beta     IC3gamma    IC3delta    IC3alfa-1 
        IC3beta-1   IC3gamma-1  IC3delta-1  IC2x        IC2y      
        IC2z        IC4x        IC4y        IC4z        IC4x-1    
        IC4y-1      IC4z-1      IC2a        IC2b        IC2c      
        IC2d        IC2e        IC2f      
        ------------------------------------------------------------

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

        number of different k-meshes : 1
        the direct lattice 48 symmetries will be used

        -----------------------------------
           k-mesh    NofKs N kx N ky N kz vol BZ
        -----------------------------------
                1       47   10   10   10  1.2990
        -----------------------------------

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

        ---------------------------------------------------------
        ISYM            INV          Euler angles      Unitarity
        ---------------------------------------------------------
         1   E           0   0.00000   0.00000   0.00000   T
         2   C3alfa      0 180.00000  90.00000 -90.00000   T
         3   C3beta      0   0.00000  90.00000 -90.00000   T
         4   C3gamma     0 180.00000  90.00000  90.00000   T
         5   C3delta     0   0.00000  90.00000  90.00000   T
         6   C3alfa-1    0 -90.00000  90.00000   0.00000   T
         7   C3beta-1    0 -90.00000  90.00000 180.00000   T
         8   C3gamma-1   0  90.00000  90.00000   0.00000   T
         9   C3delta-1   0  90.00000  90.00000 180.00000   T
        10   C2x         0 180.00000 180.00000   0.00000   T
        11   C2y         0   0.00000 180.00000   0.00000   T
        12   C2z         0 180.00000   0.00000   0.00000   T
        13   C4x         0 -90.00000  90.00000  90.00000   T
        14   C4y         0   0.00000  90.00000   0.00000   T
        15   C4z         0  90.00000   0.00000   0.00000   T
        16   C4x-1       0  90.00000  90.00000 -90.00000   T
        17   C4y-1       0 180.00000  90.00000 180.00000   T
        18   C4z-1       0 -90.00000   0.00000   0.00000   T
        19   C2a         0 -90.00000 180.00000   0.00000   T
        20   C2b         0  90.00000 180.00000   0.00000   T
        21   C2c         0   0.00000  90.00000 180.00000   T
        22   C2d         0 180.00000  90.00000   0.00000   T
        23   C2e         0  90.00000  90.00000  90.00000   T
        24   C2f         0 -90.00000  90.00000 -90.00000   T
        25   IE          1   0.00000   0.00000   0.00000   T
        26   IC3alfa     1 180.00000  90.00000 -90.00000   T
        27   IC3beta     1   0.00000  90.00000 -90.00000   T
        28   IC3gamma    1 180.00000  90.00000  90.00000   T
        29   IC3delta    1   0.00000  90.00000  90.00000   T
        30   IC3alfa-1   1 -90.00000  90.00000   0.00000   T
        31   IC3beta-1   1 -90.00000  90.00000 180.00000   T
        32   IC3gamma-1  1  90.00000  90.00000   0.00000   T
        33   IC3delta-1  1  90.00000  90.00000 180.00000   T
        34   IC2x        1 180.00000 180.00000   0.00000   T
        35   IC2y        1   0.00000 180.00000   0.00000   T
        36   IC2z        1 180.00000   0.00000   0.00000   T
        37   IC4x        1 -90.00000  90.00000  90.00000   T
        38   IC4y        1   0.00000  90.00000   0.00000   T
        39   IC4z        1  90.00000   0.00000   0.00000   T
        40   IC4x-1      1  90.00000  90.00000 -90.00000   T
        41   IC4y-1      1 180.00000  90.00000 180.00000   T
        42   IC4z-1      1 -90.00000   0.00000   0.00000   T
        43   IC2a        1 -90.00000 180.00000   0.00000   T
        44   IC2b        1  90.00000 180.00000   0.00000   T
        45   IC2c        1   0.00000  90.00000 180.00000   T
        46   IC2d        1 180.00000  90.00000   0.00000   T
        47   IC2e        1  90.00000  90.00000  90.00000   T
        48   IC2f        1 -90.00000  90.00000 -90.00000   T
        ---------------------------------------------------------

     < GFSHELLS > : setting up indices of the GF blocks

        Setting pairs for task-defined cluster sites and connections
            atoms in cluster :  59
           8           8
 rbasis of impurity (in cartesian coordinate)
   0.0000000000000000        0.0000000000000000        0.0000000000000000     
  -1.1547005383792515       -1.1547005383792515        1.1547005383792515     
  -1.7320508075688772      -0.57735026918962573       0.57735026918962573     
 -0.57735026918962573       -1.7320508075688772       0.57735026918962573     
  -1.1547005383792515       -1.1547005383792515        0.0000000000000000     
  -1.7320508075688772      -0.57735026918962573      -0.57735026918962573     
 -0.57735026918962573       -1.7320508075688772      -0.57735026918962573     
  -1.1547005383792515       -1.1547005383792515       -1.1547005383792515     
 -0.57735026918962573      -0.57735026918962573        1.7320508075688772     
  -1.1547005383792515        0.0000000000000000        1.1547005383792515     
  -1.7320508075688772       0.57735026918962573       0.57735026918962573     
   0.0000000000000000       -1.1547005383792515        1.1547005383792515     
 -0.57735026918962573      -0.57735026918962573       0.57735026918962573     
  -1.1547005383792515        0.0000000000000000        0.0000000000000000     
  -1.7320508075688772       0.57735026918962573      -0.57735026918962573     
  0.57735026918962573       -1.7320508075688772       0.57735026918962573     
   0.0000000000000000       -1.1547005383792515        0.0000000000000000     
 -0.57735026918962573      -0.57735026918962573      -0.57735026918962573     
  -1.1547005383792515        0.0000000000000000       -1.1547005383792515     
  0.57735026918962573       -1.7320508075688772      -0.57735026918962573     
   0.0000000000000000       -1.1547005383792515       -1.1547005383792515     
 -0.57735026918962573      -0.57735026918962573       -1.7320508075688772     
 -0.57735026918962573       0.57735026918962573        1.7320508075688772     
  -1.1547005383792515        1.1547005383792515        1.1547005383792515     
  0.57735026918962573      -0.57735026918962573        1.7320508075688772     
   0.0000000000000000        0.0000000000000000        1.1547005383792515     
 -0.57735026918962573       0.57735026918962573       0.57735026918962573     
  -1.1547005383792515        1.1547005383792515        0.0000000000000000     
   1.1547005383792515       -1.1547005383792515        1.1547005383792515     
  0.57735026918962573      -0.57735026918962573       0.57735026918962573     
 -0.57735026918962573       0.57735026918962573      -0.57735026918962573     
  -1.1547005383792515        1.1547005383792515       -1.1547005383792515     
   1.1547005383792515       -1.1547005383792515        0.0000000000000000     
  0.57735026918962573      -0.57735026918962573      -0.57735026918962573     
   0.0000000000000000        0.0000000000000000       -1.1547005383792515     
 -0.57735026918962573       0.57735026918962573       -1.7320508075688772     
   1.1547005383792515       -1.1547005383792515       -1.1547005383792515     
  0.57735026918962573      -0.57735026918962573       -1.7320508075688772     
  0.57735026918962573       0.57735026918962573        1.7320508075688772     
   0.0000000000000000        1.1547005383792515        1.1547005383792515     
 -0.57735026918962573        1.7320508075688772       0.57735026918962573     
   1.1547005383792515        0.0000000000000000        1.1547005383792515     
  0.57735026918962573       0.57735026918962573       0.57735026918962573     
   0.0000000000000000        1.1547005383792515        0.0000000000000000     
 -0.57735026918962573        1.7320508075688772      -0.57735026918962573     
   1.7320508075688772      -0.57735026918962573       0.57735026918962573     
   1.1547005383792515        0.0000000000000000        0.0000000000000000     
  0.57735026918962573       0.57735026918962573      -0.57735026918962573     
   0.0000000000000000        1.1547005383792515       -1.1547005383792515     
   1.7320508075688772      -0.57735026918962573      -0.57735026918962573     
   1.1547005383792515        0.0000000000000000       -1.1547005383792515     
  0.57735026918962573       0.57735026918962573       -1.7320508075688772     
   1.1547005383792515        1.1547005383792515        1.1547005383792515     
  0.57735026918962573        1.7320508075688772       0.57735026918962573     
   1.7320508075688772       0.57735026918962573       0.57735026918962573     
   1.1547005383792515        1.1547005383792515        0.0000000000000000     
  0.57735026918962573        1.7320508075688772      -0.57735026918962573     
   1.7320508075688772       0.57735026918962573      -0.57735026918962573     
   1.1547005383792515        1.1547005383792515       -1.1547005383792515     
            input-cluster R  :    6.000000
            test-cluster  R  :   15.318834

             ---------------------------------------------------------------
               Input data for impurity sites - consistency check
             ---------------------------------------------------------------
              imp |               READ IN DATA         host  | CHECKED DATA 
             index|       x           y           z    site  |  pos.   site 
             ---------------------------------------------------------------
               1  |    0.000000    0.000000    0.000000    1 |    OK    1   
               2  |   -1.154701   -1.154701    1.154701    1 |    OK    1   
               3  |   -1.732051   -0.577350    0.577350    1 |    OK    1   
               4  |   -0.577350   -1.732051    0.577350    1 |    OK    1   
               5  |   -1.154701   -1.154701    0.000000    1 |    OK    1   
               6  |   -1.732051   -0.577350   -0.577350    1 |    OK    1   
               7  |   -0.577350   -1.732051   -0.577350    1 |    OK    1   
               8  |   -1.154701   -1.154701   -1.154701    1 |    OK    1   
               9  |   -0.577350   -0.577350    1.732051    1 |    OK    1   
              10  |   -1.154701    0.000000    1.154701    1 |    OK    1   
              11  |   -1.732051    0.577350    0.577350    1 |    OK    1   
              12  |    0.000000   -1.154701    1.154701    1 |    OK    1   
              13  |   -0.577350   -0.577350    0.577350    1 |    OK    1   
              14  |   -1.154701    0.000000    0.000000    1 |    OK    1   
              15  |   -1.732051    0.577350   -0.577350    1 |    OK    1   
              16  |    0.577350   -1.732051    0.577350    1 |    OK    1   
              17  |    0.000000   -1.154701    0.000000    1 |    OK    1   
              18  |   -0.577350   -0.577350   -0.577350    1 |    OK    1   
              19  |   -1.154701    0.000000   -1.154701    1 |    OK    1   
              20  |    0.577350   -1.732051   -0.577350    1 |    OK    1   
              21  |    0.000000   -1.154701   -1.154701    1 |    OK    1   
              22  |   -0.577350   -0.577350   -1.732051    1 |    OK    1   
              23  |   -0.577350    0.577350    1.732051    1 |    OK    1   
              24  |   -1.154701    1.154701    1.154701    1 |    OK    1   
              25  |    0.577350   -0.577350    1.732051    1 |    OK    1   
              26  |    0.000000    0.000000    1.154701    1 |    OK    1   
              27  |   -0.577350    0.577350    0.577350    1 |    OK    1   
              28  |   -1.154701    1.154701    0.000000    1 |    OK    1   
              29  |    1.154701   -1.154701    1.154701    1 |    OK    1   
              30  |    0.577350   -0.577350    0.577350    1 |    OK    1   
              31  |   -0.577350    0.577350   -0.577350    1 |    OK    1   
              32  |   -1.154701    1.154701   -1.154701    1 |    OK    1   
              33  |    1.154701   -1.154701    0.000000    1 |    OK    1   
              34  |    0.577350   -0.577350   -0.577350    1 |    OK    1   
              35  |    0.000000    0.000000   -1.154701    1 |    OK    1   
              36  |   -0.577350    0.577350   -1.732051    1 |    OK    1   
              37  |    1.154701   -1.154701   -1.154701    1 |    OK    1   
              38  |    0.577350   -0.577350   -1.732051    1 |    OK    1   
              39  |    0.577350    0.577350    1.732051    1 |    OK    1   
              40  |    0.000000    1.154701    1.154701    1 |    OK    1   
              41  |   -0.577350    1.732051    0.577350    1 |    OK    1   
              42  |    1.154701    0.000000    1.154701    1 |    OK    1   
              43  |    0.577350    0.577350    0.577350    1 |    OK    1   
              44  |    0.000000    1.154701    0.000000    1 |    OK    1   
              45  |   -0.577350    1.732051   -0.577350    1 |    OK    1   
              46  |    1.732051   -0.577350    0.577350    1 |    OK    1   
              47  |    1.154701    0.000000    0.000000    1 |    OK    1   
              48  |    0.577350    0.577350   -0.577350    1 |    OK    1   
              49  |    0.000000    1.154701   -1.154701    1 |    OK    1   
              50  |    1.732051   -0.577350   -0.577350    1 |    OK    1   
              51  |    1.154701    0.000000   -1.154701    1 |    OK    1   
              52  |    0.577350    0.577350   -1.732051    1 |    OK    1   
              53  |    1.154701    1.154701    1.154701    1 |    OK    1   
              54  |    0.577350    1.732051    0.577350    1 |    OK    1   
              55  |    1.732051    0.577350    0.577350    1 |    OK    1   
              56  |    1.154701    1.154701    0.000000    1 |    OK    1   
              57  |    0.577350    1.732051   -0.577350    1 |    OK    1   
              58  |    1.732051    0.577350   -0.577350    1 |    OK    1   
              59  |    1.154701    1.154701   -1.154701    1 |    OK    1   
             ---------------------------------------------------------------
             Your cluster data is consistent
             ---------------------------------------------------------------

         < SHELLGEN2K > : assigning representative pairs (shells) 
                          for the off-diagonal elements Gij

             -----------------------------------------------------------------
                    searched for pairs marked with 1 in the table below
             -----------------------------------------------------------------
                J |
             I    | 1..NATCLUS
             -----------------------------------------------------------------
                1 | 01111111111111111111111111111111111111111111111111111111111
                2 | 00000000000000000000000000000000000000000000000000000000000
                3 | 00000000000000000000000000000000000000000000000000000000000
                4 | 00000000000000000000000000000000000000000000000000000000000
                5 | 00000000000000000000000000000000000000000000000000000000000
                6 | 00000000000000000000000000000000000000000000000000000000000
                7 | 00000000000000000000000000000000000000000000000000000000000
                8 | 00000000000000000000000000000000000000000000000000000000000
                9 | 00000000000000000000000000000000000000000000000000000000000
               10 | 00000000000000000000000000000000000000000000000000000000000
               11 | 00000000000000000000000000000000000000000000000000000000000
               12 | 00000000000000000000000000000000000000000000000000000000000
               13 | 00000000000000000000000000000000000000000000000000000000000
               14 | 00000000000000000000000000000000000000000000000000000000000
               15 | 00000000000000000000000000000000000000000000000000000000000
               16 | 00000000000000000000000000000000000000000000000000000000000
               17 | 00000000000000000000000000000000000000000000000000000000000
               18 | 00000000000000000000000000000000000000000000000000000000000
               19 | 00000000000000000000000000000000000000000000000000000000000
               20 | 00000000000000000000000000000000000000000000000000000000000
               21 | 00000000000000000000000000000000000000000000000000000000000
               22 | 00000000000000000000000000000000000000000000000000000000000
               23 | 00000000000000000000000000000000000000000000000000000000000
               24 | 00000000000000000000000000000000000000000000000000000000000
               25 | 00000000000000000000000000000000000000000000000000000000000
               26 | 00000000000000000000000000000000000000000000000000000000000
               27 | 00000000000000000000000000000000000000000000000000000000000
               28 | 00000000000000000000000000000000000000000000000000000000000
               29 | 00000000000000000000000000000000000000000000000000000000000
               30 | 00000000000000000000000000000000000000000000000000000000000
               31 | 00000000000000000000000000000000000000000000000000000000000
               32 | 00000000000000000000000000000000000000000000000000000000000
               33 | 00000000000000000000000000000000000000000000000000000000000
               34 | 00000000000000000000000000000000000000000000000000000000000
               35 | 00000000000000000000000000000000000000000000000000000000000
               36 | 00000000000000000000000000000000000000000000000000000000000
               37 | 00000000000000000000000000000000000000000000000000000000000
               38 | 00000000000000000000000000000000000000000000000000000000000
               39 | 00000000000000000000000000000000000000000000000000000000000
               40 | 00000000000000000000000000000000000000000000000000000000000
               41 | 00000000000000000000000000000000000000000000000000000000000
               42 | 00000000000000000000000000000000000000000000000000000000000
               43 | 00000000000000000000000000000000000000000000000000000000000
               44 | 00000000000000000000000000000000000000000000000000000000000
               45 | 00000000000000000000000000000000000000000000000000000000000
               46 | 00000000000000000000000000000000000000000000000000000000000
               47 | 00000000000000000000000000000000000000000000000000000000000
               48 | 00000000000000000000000000000000000000000000000000000000000
               49 | 00000000000000000000000000000000000000000000000000000000000
               50 | 00000000000000000000000000000000000000000000000000000000000
               51 | 00000000000000000000000000000000000000000000000000000000000
               52 | 00000000000000000000000000000000000000000000000000000000000
               53 | 00000000000000000000000000000000000000000000000000000000000
               54 | 00000000000000000000000000000000000000000000000000000000000
               55 | 00000000000000000000000000000000000000000000000000000000000
               56 | 00000000000000000000000000000000000000000000000000000000000
               57 | 00000000000000000000000000000000000000000000000000000000000
               58 | 00000000000000000000000000000000000000000000000000000000000
               59 | 00000000000000000000000000000000000000000000000000000000000
             -----------------------------------------------------------------

             ------------------------------
             assigned shells and symmetries
             ------------------------------
              I   J  | shell    isym
             ------------------------------
               1   2 |     2     1  E         
               1   3 |     3     1  E         
               1   4 |     3     6  C3alfa-1  
               1   5 |     4     1  E         
               1   6 |     3    16  C4x-1     
               1   7 |     3    19  C2a       
               1   8 |     2    14  C4y       
               1   9 |     3     2  C3alfa    
               1  10 |     4     2  C3alfa    
               1  11 |     3    13  C4x       
               1  12 |     4     6  C3alfa-1  
               1  13 |     5     1  E         
               1  14 |     6     1  E         
               1  15 |     3    10  C2x       
               1  16 |     3    18  C4z-1     
               1  17 |     6     6  C3alfa-1  
               1  18 |     5    14  C4y       
               1  19 |     4     5  C3delta   
               1  20 |     3     9  C3delta-1 
               1  21 |     4     9  C3delta-1 
               1  22 |     3    14  C4y       
               1  23 |     3    22  C2d       
               1  24 |     2    13  C4x       
               1  25 |     3    17  C4y-1     
               1  26 |     6     2  C3alfa    
               1  27 |     5    13  C4x       
               1  28 |     4    10  C2x       
               1  29 |     2    17  C4y-1     
               1  30 |     5    17  C4y-1     
               1  31 |     5     5  C3delta   
               1  32 |     2     5  C3delta   
               1  33 |     4    11  C2y       
               1  34 |     5     3  C3beta    
               1  35 |     6     3  C3beta    
               1  36 |     3     5  C3delta   
               1  37 |     2     3  C3beta    
               1  38 |     3     3  C3beta    
               1  39 |     3     4  C3gamma   
               1  40 |     4     7  C3beta-1  
               1  41 |     3    15  C4z       
               1  42 |     4     4  C3gamma   
               1  43 |     5     4  C3gamma   
               1  44 |     6     7  C3beta-1  
               1  45 |     3     8  C3gamma-1 
               1  46 |     3    24  C2f       
               1  47 |     6    11  C2y       
               1  48 |     5    20  C2b       
               1  49 |     4     8  C3gamma-1 
               1  50 |     3    11  C2y       
               1  51 |     4     3  C3beta    
               1  52 |     3    21  C2c       
               1  53 |     2     4  C3gamma   
               1  54 |     3     7  C3beta-1  
               1  55 |     3    12  C2z       
               1  56 |     4    12  C2z       
               1  57 |     3    20  C2b       
               1  58 |     3    23  C2e       
               1  59 |     2    20  C2b       
             ------------------------------

        Different shells for GF calculation :   6

      ------------------------------------------------------------------------
      shell| IQ  JQ |           vec R_IJ            R_IJ   | equiv. pairs
      ------------------------------------------------------------------------
         1 |  1   1 |    0.0000   0.0000   0.0000  0.00000 |    (1,1)
      ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
                      (impurity) cluster related data/indexing
      ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
         2 |  1   1 |   -1.1547  -1.1547   1.1547  2.00000 |    (1,2)    (1,8)
           |        |                                      |   (1,24)   (1,29)
           |        |                                      |   (1,32)   (1,37)
           |        |                                      |   (1,53)   (1,59)
         3 |  1   1 |   -1.7321  -0.5774   0.5774  1.91485 |    (1,3)    (1,4)
           |        |                                      |    (1,6)    (1,7)
           |        |                                      |    (1,9)   (1,11)
           |        |                                      |   (1,15)   (1,16)
           |        |                                      |   (1,20)   (1,22)
           |        |                                      |   (1,23)   (1,25)
           |        |                                      |   (1,36)   (1,38)
           |        |                                      |   (1,39)   (1,41)
           |        |                                      |   (1,45)   (1,46)
           |        |                                      |   (1,50)   (1,52)
           |        |                                      |   (1,54)   (1,55)
           |        |                                      |   (1,57)   (1,58)
         4 |  1   1 |   -1.1547  -1.1547   0.0000  1.63299 |    (1,5)   (1,10)
           |        |                                      |   (1,12)   (1,19)
           |        |                                      |   (1,21)   (1,28)
           |        |                                      |   (1,33)   (1,40)
           |        |                                      |   (1,42)   (1,49)
           |        |                                      |   (1,51)   (1,56)
         5 |  1   1 |   -0.5774  -0.5774   0.5774  1.00000 |   (1,13)   (1,18)
           |        |                                      |   (1,27)   (1,30)
           |        |                                      |   (1,31)   (1,34)
           |        |                                      |   (1,43)   (1,48)
         6 |  1   1 |   -1.1547   0.0000   0.0000  1.15470 |   (1,14)   (1,17)
           |        |                                      |   (1,26)   (1,35)
           |        |                                      |   (1,44)   (1,47)
      ------------------------------------------------------------------------
        Number of block elements to be calculated :        59

 Writing out shells (also in shells.dat):
 itype,jtype,iat,jat,r(iat),r(jat)
           6 NSHELL(0)
           1           1 No. of shell, No. of atoms in shell
 ish(i1,lm)           0
    1    1    0    0
           2           8 No. of shell, No. of atoms in shell
 ish(i1,lm)           1
    1    1    1    2        0.000000        0.000000        0.000000       -1.154701       -1.154701        1.154701
 ish(i1,lm)           1
    1    1    1    8        0.000000        0.000000        0.000000       -1.154701       -1.154701       -1.154701
 ish(i1,lm)           1
    1    1    1   24        0.000000        0.000000        0.000000       -1.154701        1.154701        1.154701
 ish(i1,lm)           1
    1    1    1   29        0.000000        0.000000        0.000000        1.154701       -1.154701        1.154701
 ish(i1,lm)           1
    1    1    1   32        0.000000        0.000000        0.000000       -1.154701        1.154701       -1.154701
 ish(i1,lm)           1
    1    1    1   37        0.000000        0.000000        0.000000        1.154701       -1.154701       -1.154701
 ish(i1,lm)           1
    1    1    1   53        0.000000        0.000000        0.000000        1.154701        1.154701        1.154701
 ish(i1,lm)           1
    1    1    1   59        0.000000        0.000000        0.000000        1.154701        1.154701       -1.154701
           3          24 No. of shell, No. of atoms in shell
 ish(i1,lm)           1
    1    1    1    3        0.000000        0.000000        0.000000       -1.732051       -0.577350        0.577350
 ish(i1,lm)           1
    1    1    1    4        0.000000        0.000000        0.000000       -0.577350       -1.732051        0.577350
 ish(i1,lm)           1
    1    1    1    6        0.000000        0.000000        0.000000       -1.732051       -0.577350       -0.577350
 ish(i1,lm)           1
    1    1    1    7        0.000000        0.000000        0.000000       -0.577350       -1.732051       -0.577350
 ish(i1,lm)           1
    1    1    1    9        0.000000        0.000000        0.000000       -0.577350       -0.577350        1.732051
 ish(i1,lm)           1
    1    1    1   11        0.000000        0.000000        0.000000       -1.732051        0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   15        0.000000        0.000000        0.000000       -1.732051        0.577350       -0.577350
 ish(i1,lm)           1
    1    1    1   16        0.000000        0.000000        0.000000        0.577350       -1.732051        0.577350
 ish(i1,lm)           1
    1    1    1   20        0.000000        0.000000        0.000000        0.577350       -1.732051       -0.577350
 ish(i1,lm)           1
    1    1    1   22        0.000000        0.000000        0.000000       -0.577350       -0.577350       -1.732051
 ish(i1,lm)           1
    1    1    1   23        0.000000        0.000000        0.000000       -0.577350        0.577350        1.732051
 ish(i1,lm)           1
    1    1    1   25        0.000000        0.000000        0.000000        0.577350       -0.577350        1.732051
 ish(i1,lm)           1
    1    1    1   36        0.000000        0.000000        0.000000       -0.577350        0.577350       -1.732051
 ish(i1,lm)           1
    1    1    1   38        0.000000        0.000000        0.000000        0.577350       -0.577350       -1.732051
 ish(i1,lm)           1
    1    1    1   39        0.000000        0.000000        0.000000        0.577350        0.577350        1.732051
 ish(i1,lm)           1
    1    1    1   41        0.000000        0.000000        0.000000       -0.577350        1.732051        0.577350
 ish(i1,lm)           1
    1    1    1   45        0.000000        0.000000        0.000000       -0.577350        1.732051       -0.577350
 ish(i1,lm)           1
    1    1    1   46        0.000000        0.000000        0.000000        1.732051       -0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   50        0.000000        0.000000        0.000000        1.732051       -0.577350       -0.577350
 ish(i1,lm)           1
    1    1    1   52        0.000000        0.000000        0.000000        0.577350        0.577350       -1.732051
 ish(i1,lm)           1
    1    1    1   54        0.000000        0.000000        0.000000        0.577350        1.732051        0.577350
 ish(i1,lm)           1
    1    1    1   55        0.000000        0.000000        0.000000        1.732051        0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   57        0.000000        0.000000        0.000000        0.577350        1.732051       -0.577350
 ish(i1,lm)           1
    1    1    1   58        0.000000        0.000000        0.000000        1.732051        0.577350       -0.577350
           4          12 No. of shell, No. of atoms in shell
 ish(i1,lm)           1
    1    1    1    5        0.000000        0.000000        0.000000       -1.154701       -1.154701        0.000000
 ish(i1,lm)           1
    1    1    1   10        0.000000        0.000000        0.000000       -1.154701        0.000000        1.154701
 ish(i1,lm)           1
    1    1    1   12        0.000000        0.000000        0.000000        0.000000       -1.154701        1.154701
 ish(i1,lm)           1
    1    1    1   19        0.000000        0.000000        0.000000       -1.154701        0.000000       -1.154701
 ish(i1,lm)           1
    1    1    1   21        0.000000        0.000000        0.000000        0.000000       -1.154701       -1.154701
 ish(i1,lm)           1
    1    1    1   28        0.000000        0.000000        0.000000       -1.154701        1.154701        0.000000
 ish(i1,lm)           1
    1    1    1   33        0.000000        0.000000        0.000000        1.154701       -1.154701        0.000000
 ish(i1,lm)           1
    1    1    1   40        0.000000        0.000000        0.000000        0.000000        1.154701        1.154701
 ish(i1,lm)           1
    1    1    1   42        0.000000        0.000000        0.000000        1.154701        0.000000        1.154701
 ish(i1,lm)           1
    1    1    1   49        0.000000        0.000000        0.000000        0.000000        1.154701       -1.154701
 ish(i1,lm)           1
    1    1    1   51        0.000000        0.000000        0.000000        1.154701        0.000000       -1.154701
 ish(i1,lm)           1
    1    1    1   56        0.000000        0.000000        0.000000        1.154701        1.154701        0.000000
           5           8 No. of shell, No. of atoms in shell
 ish(i1,lm)           1
    1    1    1   13        0.000000        0.000000        0.000000       -0.577350       -0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   18        0.000000        0.000000        0.000000       -0.577350       -0.577350       -0.577350
 ish(i1,lm)           1
    1    1    1   27        0.000000        0.000000        0.000000       -0.577350        0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   30        0.000000        0.000000        0.000000        0.577350       -0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   31        0.000000        0.000000        0.000000       -0.577350        0.577350       -0.577350
 ish(i1,lm)           1
    1    1    1   34        0.000000        0.000000        0.000000        0.577350       -0.577350       -0.577350
 ish(i1,lm)           1
    1    1    1   43        0.000000        0.000000        0.000000        0.577350        0.577350        0.577350
 ish(i1,lm)           1
    1    1    1   48        0.000000        0.000000        0.000000        0.577350        0.577350       -0.577350
           6           6 No. of shell, No. of atoms in shell
 ish(i1,lm)           1
    1    1    1   14        0.000000        0.000000        0.000000       -1.154701        0.000000        0.000000
 ish(i1,lm)           1
    1    1    1   17        0.000000        0.000000        0.000000        0.000000       -1.154701        0.000000
 ish(i1,lm)           1
    1    1    1   26        0.000000        0.000000        0.000000        0.000000        0.000000        1.154701
 ish(i1,lm)           1
    1    1    1   35        0.000000        0.000000        0.000000        0.000000        0.000000       -1.154701
 ish(i1,lm)           1
    1    1    1   44        0.000000        0.000000        0.000000        0.000000        1.154701        0.000000
 ish(i1,lm)           1
    1    1    1   47        0.000000        0.000000        0.000000        1.154701        0.000000        0.000000
 ###################
     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : FULL MATRIX                        

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

