# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120416
     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_20231110120416
-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
 Old style of run- and test-options found. Testing input:
     Enable runoption 'use_Chebychev_solver'
     Enable runoption 'calc_exchange_couplings'
     Enable runoption 'fix_nonco_angles'
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 NEWSOSOL//XCPL    //FIXMOM  //        //        //        //        //        
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 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>= T   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>= T   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>= T   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)   :     116
        -----------------------------------------------------------------------
         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
          59 |  2   1  -1.1547 -1.1547  1.1547   1   1   0.0000  0.0000  0.0000
          60 |  3   1  -1.7321 -0.5774  0.5774   1   1   0.0000  0.0000  0.0000
          61 |  4   1  -0.5774 -1.7321  0.5774   1   1   0.0000  0.0000  0.0000
          62 |  5   1  -1.1547 -1.1547  0.0000   1   1   0.0000  0.0000  0.0000
          63 |  6   1  -1.7321 -0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
          64 |  7   1  -0.5774 -1.7321 -0.5774   1   1   0.0000  0.0000  0.0000
          65 |  8   1  -1.1547 -1.1547 -1.1547   1   1   0.0000  0.0000  0.0000
          66 |  9   1  -0.5774 -0.5774  1.7321   1   1   0.0000  0.0000  0.0000
          67 | 10   1  -1.1547  0.0000  1.1547   1   1   0.0000  0.0000  0.0000
          68 | 11   1  -1.7321  0.5774  0.5774   1   1   0.0000  0.0000  0.0000
          69 | 12   1   0.0000 -1.1547  1.1547   1   1   0.0000  0.0000  0.0000
          70 | 13   1  -0.5774 -0.5774  0.5774   1   1   0.0000  0.0000  0.0000
          71 | 14   1  -1.1547  0.0000  0.0000   1   1   0.0000  0.0000  0.0000
          72 | 15   1  -1.7321  0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
          73 | 16   1   0.5774 -1.7321  0.5774   1   1   0.0000  0.0000  0.0000
          74 | 17   1   0.0000 -1.1547  0.0000   1   1   0.0000  0.0000  0.0000
          75 | 18   1  -0.5774 -0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
          76 | 19   1  -1.1547  0.0000 -1.1547   1   1   0.0000  0.0000  0.0000
          77 | 20   1   0.5774 -1.7321 -0.5774   1   1   0.0000  0.0000  0.0000
          78 | 21   1   0.0000 -1.1547 -1.1547   1   1   0.0000  0.0000  0.0000
          79 | 22   1  -0.5774 -0.5774 -1.7321   1   1   0.0000  0.0000  0.0000
          80 | 23   1  -0.5774  0.5774  1.7321   1   1   0.0000  0.0000  0.0000
          81 | 24   1  -1.1547  1.1547  1.1547   1   1   0.0000  0.0000  0.0000
          82 | 25   1   0.5774 -0.5774  1.7321   1   1   0.0000  0.0000  0.0000
          83 | 26   1   0.0000  0.0000  1.1547   1   1   0.0000  0.0000  0.0000
          84 | 27   1  -0.5774  0.5774  0.5774   1   1   0.0000  0.0000  0.0000
          85 | 28   1  -1.1547  1.1547  0.0000   1   1   0.0000  0.0000  0.0000
          86 | 29   1   1.1547 -1.1547  1.1547   1   1   0.0000  0.0000  0.0000
          87 | 30   1   0.5774 -0.5774  0.5774   1   1   0.0000  0.0000  0.0000
          88 | 31   1  -0.5774  0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
          89 | 32   1  -1.1547  1.1547 -1.1547   1   1   0.0000  0.0000  0.0000
          90 | 33   1   1.1547 -1.1547  0.0000   1   1   0.0000  0.0000  0.0000
          91 | 34   1   0.5774 -0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
          92 | 35   1   0.0000  0.0000 -1.1547   1   1   0.0000  0.0000  0.0000
          93 | 36   1  -0.5774  0.5774 -1.7321   1   1   0.0000  0.0000  0.0000
          94 | 37   1   1.1547 -1.1547 -1.1547   1   1   0.0000  0.0000  0.0000
          95 | 38   1   0.5774 -0.5774 -1.7321   1   1   0.0000  0.0000  0.0000
          96 | 39   1   0.5774  0.5774  1.7321   1   1   0.0000  0.0000  0.0000
          97 | 40   1   0.0000  1.1547  1.1547   1   1   0.0000  0.0000  0.0000
          98 | 41   1  -0.5774  1.7321  0.5774   1   1   0.0000  0.0000  0.0000
          99 | 42   1   1.1547  0.0000  1.1547   1   1   0.0000  0.0000  0.0000
         100 | 43   1   0.5774  0.5774  0.5774   1   1   0.0000  0.0000  0.0000
         101 | 44   1   0.0000  1.1547  0.0000   1   1   0.0000  0.0000  0.0000
         102 | 45   1  -0.5774  1.7321 -0.5774   1   1   0.0000  0.0000  0.0000
         103 | 46   1   1.7321 -0.5774  0.5774   1   1   0.0000  0.0000  0.0000
         104 | 47   1   1.1547  0.0000  0.0000   1   1   0.0000  0.0000  0.0000
         105 | 48   1   0.5774  0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
         106 | 49   1   0.0000  1.1547 -1.1547   1   1   0.0000  0.0000  0.0000
         107 | 50   1   1.7321 -0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
         108 | 51   1   1.1547  0.0000 -1.1547   1   1   0.0000  0.0000  0.0000
         109 | 52   1   0.5774  0.5774 -1.7321   1   1   0.0000  0.0000  0.0000
         110 | 53   1   1.1547  1.1547  1.1547   1   1   0.0000  0.0000  0.0000
         111 | 54   1   0.5774  1.7321  0.5774   1   1   0.0000  0.0000  0.0000
         112 | 55   1   1.7321  0.5774  0.5774   1   1   0.0000  0.0000  0.0000
         113 | 56   1   1.1547  1.1547  0.0000   1   1   0.0000  0.0000  0.0000
         114 | 57   1   0.5774  1.7321 -0.5774   1   1   0.0000  0.0000  0.0000
         115 | 58   1   1.7321  0.5774 -0.5774   1   1   0.0000  0.0000  0.0000
         116 | 59   1   1.1547  1.1547 -1.1547   1   1   0.0000  0.0000  0.0000
        -----------------------------------------------------------------------

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

     < FINDGROUP > : Finding symmetry operations

        ------------------------------------------------------------
        3D symmetries:
 found for this lattice: 16
        ------------------------------------------------------------
        E           C2x         C2y         C2z         C4z       
        C4z-1       C2a         C2b         IE          IC2x      
        IC2y        IC2z        IC4z        IC4z-1      IC2a      
        IC2b      
        ------------------------------------------------------------

        Run option <use_full_BZ> or <use_Chebychev_solver>:  overriding NSYMAT, generate full BZ k-mesh

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

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

        -----------------------------------
           k-mesh    NofKs N kx N ky N kz vol BZ
        -----------------------------------
                1     1000   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
        ---------------------------------------------------------

     < 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 | 10000000000000000000000000000000000000000000000000000000000
                3 | 10000000000000000000000000000000000000000000000000000000000
                4 | 10000000000000000000000000000000000000000000000000000000000
                5 | 10000000000000000000000000000000000000000000000000000000000
                6 | 10000000000000000000000000000000000000000000000000000000000
                7 | 10000000000000000000000000000000000000000000000000000000000
                8 | 10000000000000000000000000000000000000000000000000000000000
                9 | 10000000000000000000000000000000000000000000000000000000000
               10 | 10000000000000000000000000000000000000000000000000000000000
               11 | 10000000000000000000000000000000000000000000000000000000000
               12 | 10000000000000000000000000000000000000000000000000000000000
               13 | 10000000000000000000000000000000000000000000000000000000000
               14 | 10000000000000000000000000000000000000000000000000000000000
               15 | 10000000000000000000000000000000000000000000000000000000000
               16 | 10000000000000000000000000000000000000000000000000000000000
               17 | 10000000000000000000000000000000000000000000000000000000000
               18 | 10000000000000000000000000000000000000000000000000000000000
               19 | 10000000000000000000000000000000000000000000000000000000000
               20 | 10000000000000000000000000000000000000000000000000000000000
               21 | 10000000000000000000000000000000000000000000000000000000000
               22 | 10000000000000000000000000000000000000000000000000000000000
               23 | 10000000000000000000000000000000000000000000000000000000000
               24 | 10000000000000000000000000000000000000000000000000000000000
               25 | 10000000000000000000000000000000000000000000000000000000000
               26 | 10000000000000000000000000000000000000000000000000000000000
               27 | 10000000000000000000000000000000000000000000000000000000000
               28 | 10000000000000000000000000000000000000000000000000000000000
               29 | 10000000000000000000000000000000000000000000000000000000000
               30 | 10000000000000000000000000000000000000000000000000000000000
               31 | 10000000000000000000000000000000000000000000000000000000000
               32 | 10000000000000000000000000000000000000000000000000000000000
               33 | 10000000000000000000000000000000000000000000000000000000000
               34 | 10000000000000000000000000000000000000000000000000000000000
               35 | 10000000000000000000000000000000000000000000000000000000000
               36 | 10000000000000000000000000000000000000000000000000000000000
               37 | 10000000000000000000000000000000000000000000000000000000000
               38 | 10000000000000000000000000000000000000000000000000000000000
               39 | 10000000000000000000000000000000000000000000000000000000000
               40 | 10000000000000000000000000000000000000000000000000000000000
               41 | 10000000000000000000000000000000000000000000000000000000000
               42 | 10000000000000000000000000000000000000000000000000000000000
               43 | 10000000000000000000000000000000000000000000000000000000000
               44 | 10000000000000000000000000000000000000000000000000000000000
               45 | 10000000000000000000000000000000000000000000000000000000000
               46 | 10000000000000000000000000000000000000000000000000000000000
               47 | 10000000000000000000000000000000000000000000000000000000000
               48 | 10000000000000000000000000000000000000000000000000000000000
               49 | 10000000000000000000000000000000000000000000000000000000000
               50 | 10000000000000000000000000000000000000000000000000000000000
               51 | 10000000000000000000000000000000000000000000000000000000000
               52 | 10000000000000000000000000000000000000000000000000000000000
               53 | 10000000000000000000000000000000000000000000000000000000000
               54 | 10000000000000000000000000000000000000000000000000000000000
               55 | 10000000000000000000000000000000000000000000000000000000000
               56 | 10000000000000000000000000000000000000000000000000000000000
               57 | 10000000000000000000000000000000000000000000000000000000000
               58 | 10000000000000000000000000000000000000000000000000000000000
               59 | 10000000000000000000000000000000000000000000000000000000000
             -----------------------------------------------------------------

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

        Different shells for GF calculation :  59

      ------------------------------------------------------------------------
      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)   (59,1)
         3 |  1   1 |   -1.7321  -0.5774   0.5774  1.91485 |    (1,3)   (58,1)
         4 |  1   1 |   -0.5774  -1.7321   0.5774  1.91485 |    (1,4)   (57,1)
         5 |  1   1 |   -1.1547  -1.1547   0.0000  1.63299 |    (1,5)   (56,1)
         6 |  1   1 |   -1.7321  -0.5774  -0.5774  1.91485 |    (1,6)   (55,1)
         7 |  1   1 |   -0.5774  -1.7321  -0.5774  1.91485 |    (1,7)   (54,1)
         8 |  1   1 |   -1.1547  -1.1547  -1.1547  2.00000 |    (1,8)   (53,1)
         9 |  1   1 |   -0.5774  -0.5774   1.7321  1.91485 |    (1,9)   (52,1)
        10 |  1   1 |   -1.1547   0.0000   1.1547  1.63299 |   (1,10)   (51,1)
        11 |  1   1 |   -1.7321   0.5774   0.5774  1.91485 |   (1,11)   (50,1)
        12 |  1   1 |    0.0000  -1.1547   1.1547  1.63299 |   (1,12)   (49,1)
        13 |  1   1 |   -0.5774  -0.5774   0.5774  1.00000 |   (1,13)   (48,1)
        14 |  1   1 |   -1.1547   0.0000   0.0000  1.15470 |   (1,14)   (47,1)
        15 |  1   1 |   -1.7321   0.5774  -0.5774  1.91485 |   (1,15)   (46,1)
        16 |  1   1 |    0.5774  -1.7321   0.5774  1.91485 |   (1,16)   (45,1)
        17 |  1   1 |    0.0000  -1.1547   0.0000  1.15470 |   (1,17)   (44,1)
        18 |  1   1 |   -0.5774  -0.5774  -0.5774  1.00000 |   (1,18)   (43,1)
        19 |  1   1 |   -1.1547   0.0000  -1.1547  1.63299 |   (1,19)   (42,1)
        20 |  1   1 |    0.5774  -1.7321  -0.5774  1.91485 |   (1,20)   (41,1)
        21 |  1   1 |    0.0000  -1.1547  -1.1547  1.63299 |   (1,21)   (40,1)
        22 |  1   1 |   -0.5774  -0.5774  -1.7321  1.91485 |   (1,22)   (39,1)
        23 |  1   1 |   -0.5774   0.5774   1.7321  1.91485 |   (1,23)   (38,1)
        24 |  1   1 |   -1.1547   1.1547   1.1547  2.00000 |   (1,24)   (37,1)
        25 |  1   1 |    0.5774  -0.5774   1.7321  1.91485 |   (1,25)   (36,1)
        26 |  1   1 |    0.0000   0.0000   1.1547  1.15470 |   (1,26)   (35,1)
        27 |  1   1 |   -0.5774   0.5774   0.5774  1.00000 |   (1,27)   (34,1)
        28 |  1   1 |   -1.1547   1.1547   0.0000  1.63299 |   (1,28)   (33,1)
        29 |  1   1 |    1.1547  -1.1547   1.1547  2.00000 |   (1,29)   (32,1)
        30 |  1   1 |    0.5774  -0.5774   0.5774  1.00000 |   (1,30)   (31,1)
        31 |  1   1 |   -0.5774   0.5774  -0.5774  1.00000 |   (1,31)   (30,1)
        32 |  1   1 |   -1.1547   1.1547  -1.1547  2.00000 |   (1,32)   (29,1)
        33 |  1   1 |    1.1547  -1.1547   0.0000  1.63299 |   (1,33)   (28,1)
        34 |  1   1 |    0.5774  -0.5774  -0.5774  1.00000 |   (1,34)   (27,1)
        35 |  1   1 |    0.0000   0.0000  -1.1547  1.15470 |   (1,35)   (26,1)
        36 |  1   1 |   -0.5774   0.5774  -1.7321  1.91485 |   (1,36)   (25,1)
        37 |  1   1 |    1.1547  -1.1547  -1.1547  2.00000 |   (1,37)   (24,1)
        38 |  1   1 |    0.5774  -0.5774  -1.7321  1.91485 |   (1,38)   (23,1)
        39 |  1   1 |    0.5774   0.5774   1.7321  1.91485 |   (1,39)   (22,1)
        40 |  1   1 |    0.0000   1.1547   1.1547  1.63299 |   (1,40)   (21,1)
        41 |  1   1 |   -0.5774   1.7321   0.5774  1.91485 |   (1,41)   (20,1)
        42 |  1   1 |    1.1547   0.0000   1.1547  1.63299 |   (1,42)   (19,1)
        43 |  1   1 |    0.5774   0.5774   0.5774  1.00000 |   (1,43)   (18,1)
        44 |  1   1 |    0.0000   1.1547   0.0000  1.15470 |   (1,44)   (17,1)
        45 |  1   1 |   -0.5774   1.7321  -0.5774  1.91485 |   (1,45)   (16,1)
        46 |  1   1 |    1.7321  -0.5774   0.5774  1.91485 |   (1,46)   (15,1)
        47 |  1   1 |    1.1547   0.0000   0.0000  1.15470 |   (1,47)   (14,1)
        48 |  1   1 |    0.5774   0.5774  -0.5774  1.00000 |   (1,48)   (13,1)
        49 |  1   1 |    0.0000   1.1547  -1.1547  1.63299 |   (1,49)   (12,1)
        50 |  1   1 |    1.7321  -0.5774  -0.5774  1.91485 |   (1,50)   (11,1)
        51 |  1   1 |    1.1547   0.0000  -1.1547  1.63299 |   (1,51)   (10,1)
        52 |  1   1 |    0.5774   0.5774  -1.7321  1.91485 |   (1,52)    (9,1)
        53 |  1   1 |    1.1547   1.1547   1.1547  2.00000 |   (1,53)    (8,1)
        54 |  1   1 |    0.5774   1.7321   0.5774  1.91485 |   (1,54)    (7,1)
        55 |  1   1 |    1.7321   0.5774   0.5774  1.91485 |   (1,55)    (6,1)
        56 |  1   1 |    1.1547   1.1547   0.0000  1.63299 |   (1,56)    (5,1)
        57 |  1   1 |    0.5774   1.7321  -0.5774  1.91485 |   (1,57)    (4,1)
        58 |  1   1 |    1.7321   0.5774  -0.5774  1.91485 |   (1,58)    (3,1)
        59 |  1   1 |    1.1547   1.1547  -1.1547  2.00000 |   (1,59)    (2,1)
      ------------------------------------------------------------------------
        Number of block elements to be calculated :       117

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

        INVERSION algorithm used : FULL MATRIX                        

      I1  THETA[deg]   PHI[deg]    FIXDIR[boolean]
       1   90.000000   90.000000     T
WARNING: <fix_nonco_angles>=T overrides fixdir from nonco_angles.dat file!
===============================================================================
                               < KKR0 finished >
===============================================================================

