# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110104519
     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_20231110104519
-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
 Old style of run- and test-options found. Testing input:
     Enable runoption 'write_kkrimp_input'
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 KKRFLEX //        //        //        //        //        //        //        
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 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>= F   calculate magnetic exchange coupling parameters (former: 'XCPL')
  <calc_exchange_couplings_energy>= F   write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
               <calc_gmat_lm_full>= F   calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
                    <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>= T   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 =      4.82381975
 NSPIN 
   1
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
 Setting IGREENFUN=1 for KKRFLEX/WRTGREEN/GREENIMP/OPERATOR options
 Setting ICC=1 for KKRFLEX/WRTGREEN/GREENIMP/OPERATOR  options
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
        10        10        10
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    2.2999999999999998     
---+---------------------------------------------------------------------------
 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
---+---------------------------------------------------------------------------
 29.   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 KKRFLEX used, setting NSTEPS to 1
 NSTEPS
   1
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "

 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.500000    1.000000  800.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      7      3     30      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
      0      1      1
------+------+------+------+---------------------------------------------------
 ITDBRY
     40
------+------------------------------------------------------------------------
      STRMIX        FCM       QBOUND
    0.010000   20.000000    0.000000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.010000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0000
 VCONST                       :       0.000000
 mixing factor used           :       0.010000
 convergence quality required :       1.00D-07
 make use of CPA algorithm    :             NO

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



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :   -1 irnsd :  890


                    non-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)
 automatically speeding up calculation (use option <set_cheby_nospeedup> to prevent this)
 this diables wf saving automatically
-------------------------------------------------------------------------------
 KMROT
       0
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< 
===============================================================================
                         LATTIX99: bulk geometry mode
===============================================================================

     Lattice constants :  ALAT =  4.82381975     2*PI/ALAT =  1.30253319

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         --------------------------------      --------------------------------
     a_1:  0.707107  0.707107  0.000000          3.410956  3.410956  0.000000
     a_2:  0.707107  0.000000  0.707107          3.410956  0.000000  3.410956
     a_3:  0.000000  0.707107  0.707107          0.000000  3.410956  3.410956
         --------------------------------      --------------------------------

     Unit cell volume :  V =    0.70710678 (ALAT**3) =    79.37033540 (a.u.**3)

     WARNING : Unit cell volume inconsistent with the average WS-radius
               Unit cell volume        =   79.37033540
               NAEZ * WSRav^3 * 4*PI/3 =    0.00000000
               difference              =   79.37033540

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         --------------------------------      --------------------------------
     b_1: -0.707107 -0.707107  0.707107         -0.921030 -0.921030  0.921030
     b_2: -0.707107  0.707107 -0.707107         -0.921030  0.921030 -0.921030
     b_3:  0.707107 -0.707107 -0.707107          0.921030 -0.921030 -0.921030
         --------------------------------      --------------------------------

     < 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 :            4207

===============================================================================
                       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 =    2.2999999999999998       RCUTXY =    2.2999999999999998     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          79
 clsgen_tb: Touching RMT of site:           1 :  0.49999999999999845     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.3800000 Vref 8.0000000 TB-cluster    1 Sites   79
 Coupling matrix:
   1 1
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
   ncell :            1           1
   nfun  :            8         289
 <#Cu29 POTENTIAL                      exc: Vosko,Wilk,Nusair      #serial: JuKKR_k
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 =     0.414347 (Ry)
     E max =     0.414347 (Ry)        Temperature  =   800.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  43             poles = 7
                       contour: N1 = 3, N2 =  30, N3 = 3

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

     < LATTICE3D > : generating direct/reciprocal lattice vectors

          R max = 33.76674 (a.u.)
          G max = 13.47480 (1/a.u.)

                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice   2093      47   33.76674
          Recipr. lattice   3287      74   13.41040
                         ------------------------------

     < STRMAT > : calculating lattice sums

===============================================================================
               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 : 4
        the direct lattice 48 symmetries will be used

        -----------------------------------
           k-mesh    NofKs N kx N ky N kz vol BZ
        -----------------------------------
                1       47   10   10   10  1.4142
                2       20    7    7    7  1.4142
                3       10    5    5    5  1.4142
                4        4    3    3    3  1.4142
        -----------------------------------

     <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

        Reading in cluster impurity sites from file
            file name        : scoef                                   
            atoms in cluster :  13
           4           4
 rbasis of impurity (in cartesian coordinate)
   0.0000000000000000        0.0000000000000000        0.0000000000000000     
 -0.70710678118654746      -0.70710678118654746        0.0000000000000000     
 -0.70710678118654746        0.0000000000000000       0.70710678118654746     
   0.0000000000000000      -0.70710678118654746       0.70710678118654746     
 -0.70710678118654746        0.0000000000000000      -0.70710678118654746     
 -0.70710678118654746       0.70710678118654746        0.0000000000000000     
   0.0000000000000000      -0.70710678118654746      -0.70710678118654746     
   0.0000000000000000       0.70710678118654746       0.70710678118654746     
  0.70710678118654746      -0.70710678118654746        0.0000000000000000     
  0.70710678118654746        0.0000000000000000       0.70710678118654746     
   0.0000000000000000       0.70710678118654746      -0.70710678118654746     
  0.70710678118654746        0.0000000000000000      -0.70710678118654746     
  0.70710678118654746       0.70710678118654746        0.0000000000000000     
            input-cluster R  :    3.000000
            test-cluster  R  :    9.797959

             ---------------------------------------------------------------
               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  |   -0.707107   -0.707107    0.000000    1 |    OK    1   
               3  |   -0.707107    0.000000    0.707107    1 |    OK    1   
               4  |    0.000000   -0.707107    0.707107    1 |    OK    1   
               5  |   -0.707107    0.000000   -0.707107    1 |    OK    1   
               6  |   -0.707107    0.707107    0.000000    1 |    OK    1   
               7  |    0.000000   -0.707107   -0.707107    1 |    OK    1   
               8  |    0.000000    0.707107    0.707107    1 |    OK    1   
               9  |    0.707107   -0.707107    0.000000    1 |    OK    1   
              10  |    0.707107    0.000000    0.707107    1 |    OK    1   
              11  |    0.000000    0.707107   -0.707107    1 |    OK    1   
              12  |    0.707107    0.000000   -0.707107    1 |    OK    1   
              13  |    0.707107    0.707107    0.000000    1 |    OK    1   
             ---------------------------------------------------------------
             Your cluster data is consistent
             ---------------------------------------------------------------

        Preparing indexing for impurity GF
           - unsymmetrised GF is written out (v. 20.09.2001)
           - files that will be created: impurity.coefs
                                         intercell_ref
                                         green

         < 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 | 0111111111111
                2 | 1011111111111
                3 | 1101111111111
                4 | 1110111111111
                5 | 1111011111111
                6 | 1111101111111
                7 | 1111110111111
                8 | 1111111011111
                9 | 1111111101111
               10 | 1111111110111
               11 | 1111111111011
               12 | 1111111111101
               13 | 1111111111110
             ----------------------

             ------------------------------
             assigned shells and symmetries
             ------------------------------
              I   J  | shell    isym
             ------------------------------
               1   2 |     2     1  E         
               1   3 |     2     2  C3alfa    
               1   4 |     2     6  C3alfa-1  
               1   5 |     2     5  C3delta   
               1   6 |     2    10  C2x       
               1   7 |     2     9  C3delta-1 
               1   8 |     2     7  C3beta-1  
               1   9 |     2    11  C2y       
               1  10 |     2     4  C3gamma   
               1  11 |     2     8  C3gamma-1 
               1  12 |     2     3  C3beta    
               1  13 |     2    12  C2z       
               2   1 |     2    12  C2z       
               2   3 |     2     7  C3beta-1  
               2   4 |     2     4  C3gamma   
               2   5 |     2     8  C3gamma-1 
               2   6 |     3     1  E         
               2   7 |     2     3  C3beta    
               2   8 |     4     1  E         
               2   9 |     3     2  C3alfa    
               2  10 |     4     5  C3delta   
               2  11 |     4    17  C4y-1     
               2  12 |     4    19  C2a       
               2  13 |     5     1  E         
               3   1 |     2     3  C3beta    
               3   2 |     2     9  C3delta-1 
               3   4 |     2    11  C2y       
               3   5 |     3     6  C3alfa-1  
               3   6 |     2     8  C3gamma-1 
               3   7 |     4     7  C3beta-1  
               3   8 |     2    12  C2z       
               3   9 |     4     2  C3alfa    
               3  10 |     3     2  C3alfa    
               3  11 |     4    13  C4x       
               3  12 |     5     2  C3alfa    
               3  13 |     4    19  C2a       
               4   1 |     2     8  C3gamma-1 
               4   2 |     2     5  C3delta   
               4   3 |     2    10  C2x       
               4   5 |     4     6  C3alfa-1  
               4   6 |     4    11  C2y       
               4   7 |     3     6  C3alfa-1  
               4   8 |     3     1  E         
               4   9 |     2     3  C3beta    
               4  10 |     2    12  C2z       
               4  11 |     5     6  C3alfa-1  
               4  12 |     4    13  C4x       
               4  13 |     4    17  C4y-1     
               5   1 |     2     4  C3gamma   
               5   2 |     2     6  C3alfa-1  
               5   3 |     3     8  C3gamma-1 
               5   4 |     4    16  C4x-1     
               5   6 |     2     7  C3beta-1  
               5   7 |     2    11  C2y       
               5   8 |     4     9  C3delta-1 
               5   9 |     4    15  C4z       
               5  10 |     5     5  C3delta   
               5  11 |     2    12  C2z       
               5  12 |     3     2  C3alfa    
               5  13 |     4     5  C3delta   
               6   1 |     2    11  C2y       
               6   2 |     3    10  C2x       
               6   3 |     2     6  C3alfa-1  
               6   4 |     4    21  C2c       
               6   5 |     2     9  C3delta-1 
               6   7 |     4    10  C2x       
               6   8 |     2     4  C3gamma   
               6   9 |     5    10  C2x       
               6  10 |     4    15  C4z       
               6  11 |     2     3  C3beta    
               6  12 |     4     2  C3alfa    
               6  13 |     3     2  C3alfa    
               7   1 |     2     7  C3beta-1  
               7   2 |     2     2  C3alfa    
               7   3 |     4    23  C2e       
               7   4 |     3     8  C3gamma-1 
               7   5 |     2    10  C2x       
               7   6 |     4    14  C4y       
               7   8 |     5     9  C3delta-1 
               7   9 |     2     4  C3gamma   
               7  10 |     4     9  C3delta-1 
               7  11 |     3     1  E         
               7  12 |     2    12  C2z       
               7  13 |     4     1  E         
               8   1 |     2     9  C3delta-1 
               8   2 |     4    22  C2d       
               8   3 |     2     1  E         
               8   4 |     3    10  C2x       
               8   5 |     4    24  C2f       
               8   6 |     2     5  C3delta   
               8   7 |     5     7  C3beta-1  
               8   9 |     4    10  C2x       
               8  10 |     2    11  C2y       
               8  11 |     3     6  C3alfa-1  
               8  12 |     4     7  C3beta-1  
               8  13 |     2     3  C3beta    
               9   1 |     2    10  C2x       
               9   2 |     3     3  C3beta    
               9   3 |     4    18  C4z-1     
               9   4 |     2     2  C3alfa    
               9   5 |     4     4  C3gamma   
               9   6 |     5    11  C2y       
               9   7 |     2     5  C3delta   
               9   8 |     4    14  C4y       
               9  10 |     2     7  C3beta-1  
               9  11 |     4    11  C2y       
               9  12 |     2     8  C3gamma-1 
               9  13 |     3     1  E         
              10   1 |     2     5  C3delta   
              10   2 |     4    20  C2b       
              10   3 |     3     3  C3beta    
              10   4 |     2     1  E         
              10   5 |     5     4  C3gamma   
              10   6 |     4     4  C3gamma   
              10   7 |     4    24  C2f       
              10   8 |     2    10  C2x       
              10   9 |     2     9  C3delta-1 
              10  11 |     4     6  C3alfa-1  
              10  12 |     3     6  C3alfa-1  
              10  13 |     2     8  C3gamma-1 
              11   1 |     2     6  C3alfa-1  
              11   2 |     4    12  C2z       
              11   3 |     4     8  C3gamma-1 
              11   4 |     5     8  C3gamma-1 
              11   5 |     2     1  E         
              11   6 |     2     2  C3alfa    
              11   7 |     3    10  C2x       
              11   8 |     3     8  C3gamma-1 
              11   9 |     4    21  C2c       
              11  10 |     4    16  C4x-1     
              11  12 |     2    11  C2y       
              11  13 |     2     4  C3gamma   
              12   1 |     2     2  C3alfa    
              12   2 |     4     3  C3beta    
              12   3 |     5     3  C3beta    
              12   4 |     4     8  C3gamma-1 
              12   5 |     3     3  C3beta    
              12   6 |     4    18  C4z-1     
              12   7 |     2     1  E         
              12   8 |     4    23  C2e       
              12   9 |     2     6  C3alfa-1  
              12  10 |     3     8  C3gamma-1 
              12  11 |     2    10  C2x       
              12  13 |     2     7  C3beta-1  
              13   1 |     2     1  E         
              13   2 |     5    12  C2z       
              13   3 |     4     3  C3beta    
              13   4 |     4    12  C2z       
              13   5 |     4    20  C2b       
              13   6 |     3     3  C3beta    
              13   7 |     4    22  C2d       
              13   8 |     2     2  C3alfa    
              13   9 |     3    10  C2x       
              13  10 |     2     6  C3alfa-1  
              13  11 |     2     5  C3delta   
              13  12 |     2     9  C3delta-1 
             ------------------------------

        Different shells for GF calculation :   5

      ------------------------------------------------------------------------
      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 |   -0.7071  -0.7071   0.0000  1.00000 |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
         3 |  1   1 |    0.0000   1.4142   0.0000  1.41421 |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
         4 |  1   1 |    0.7071   1.4142   0.7071  1.73205 |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
         5 |  1   1 |    1.4142   1.4142   0.0000  2.00000 |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
           |        |                                      |    (0,0)    (0,0)
      ------------------------------------------------------------------------
        Number of block elements to be calculated :       157

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : FULL MATRIX                        

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

