# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110121049
     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_20231110121049
-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
 Old style of run- and test-options found. Testing input:
     Enable runoption 'write_deci_tmat'
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 deci-out//        //        //        //        //        //        //        
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 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>= T   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 =      5.45185168
 NSPIN 
   2
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
         1         1         1
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    2.0000000000000000     
---+---------------------------------------------------------------------------
 RBASIS
SITE                BASIS VECTORS                 THETA   PHI CPA OCC KAOEZ
---+--------------+--------------+--------------+------------------------------
   1     0.00000000     0.00000000     2.44948974   0.0   0.0   0   1  1
   2    -0.50000000     0.28867513     3.26598632   0.0   0.0   0   1  2
   3    -0.50000000    -0.28867513     4.08248290   0.0   0.0   0   1  3
 ATOMINFOC or ATOMINFO:
 NATYP 
   3
   Z lmx     KFG cls pot ntc  MTFAC irns SITE  CONC
---+---------------------------------------------------------------------------
 79.   0    0000   1   0   1  0.0000  -1    1  1.00000
 79.   0    0000   1   0   1  0.0000  -1    2  1.00000
 79.   0    0000   1   0   1  0.0000  -1    3  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 NPOL=0, setting NSTEPS to 1
 NSTEPS
   1
---+---------------------------------------------------------------------------
 NPOL=0, setting IMIX= 0
 NPOL=0, setting STRMIX= 0.
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "

 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
    0.220166    0.808155   50.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      0      0      1      0
------+------+------+------+---------------------------------------------------
------+------+------+----------------------------------------------------------
  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      0      0
------+------+------+------+---------------------------------------------------
 ITDBRY
     40
------+------------------------------------------------------------------------
      STRMIX        FCM       QBOUND
    0.000000   20.000000    0.000000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.010000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0000
 VCONST                       :       0.000000
 mixing factor used           :       0.000000
 convergence quality required :       1.00D-08
 make use of CPA algorithm    :             NO

                                 check of dimension-data consistency
                                 -----------------------------------
                                        lmax   : (     2,     2)
                                        natyp  : (     3,     3)
                                        irm    : (   900,   900)
                                        nspin  : (     2,     2)



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :   -1 irnsd :  890
                               representive atom no.  2 irns :   -1 irnsd :  890
                               representive atom no.  3 irns :   -1 irnsd :  890


                        spin polarized calculation
                      s.r.a. calculation                        
                      core relaxation nonsra                    
                      exact cell treatment (shape correction)   
                      Vosko,Wilk,Nusair      exchange-correlation potential
                      non spherical input potential for cluster 
                      using  2-th. born approximation 
 *******************************************************************************
 IXIPOL
   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    NAEZ    NEMB  
       3       0
-------+-------+-------+-------------------------------------------------------
    NCLS    NREF   NINEQ
       1       0       3
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------

-------+-------+-------+-------+-------+-------+-------+-----------------------
 < 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 =  5.45185168     2*PI/ALAT =  1.15248647

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         --------------------------------      --------------------------------
     a_1:  1.000000  0.000000  0.000000          5.451852  0.000000  0.000000
     a_2:  0.500000  0.866025  0.000000          2.725926  4.721442  0.000000
     a_3:  0.000000  0.000000  2.449490          0.000000  0.000000 13.354255
         --------------------------------      --------------------------------

     Unit cell volume :  V =    2.12132034 (ALAT**3) =   343.74655417 (a.u.**3)

     WARNING : Unit cell volume inconsistent with the average WS-radius
               Unit cell volume        =  343.74655417
               NAEZ * WSRav^3 * 4*PI/3 =    0.00000000
               difference              =  343.74655417

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         --------------------------------      --------------------------------
     b_1:  1.000000 -0.577350  0.000000          1.152486 -0.665388  0.000000
     b_2:  0.000000  1.154701  0.000000          0.000000  1.330777  0.000000
     b_3:  0.000000  0.000000  0.408248          0.000000  0.000000  0.470501
         --------------------------------      --------------------------------

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

          Radius R        :       10.328437 (ALAT    units)
                 R**2     :      106.676613 (ALAT**2 units)
          mesh divisions  :    10   10    4
          vectors created :            2107

===============================================================================
                       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    2.449490  1
                 2   -0.500000    0.288675    3.265986  2
                 3   -0.500000   -0.288675    4.082483  3
            ---------------------------------------------------

 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.0000000000000000       RCUTXY =    2.0000000000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          52
 clsgen_tb: Touching RMT of site:           1 :  0.49999999999999950     
 clsgen_tb: cluster size of site:           2 :          50
 clsgen_tb: Touching RMT of site:           2 :  0.49999999999999950     
 clsgen_tb: cluster size of site:           3 :          52
 clsgen_tb: Touching RMT of site:           3 :  0.49999999999999950     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   55
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.6900000 Vref 8.0000000 TB-cluster    1 Sites   55
 Coupling matrix:
   1 111
   2 111
   3 111
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
   ncell :            1           3
   nfun  :            9         289
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Au79 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
Doing calculation with potential: 00000000000000000000000000000000  potential
Doing calculation with shapefun: 00000000000000000000000000000000  shapefun

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

     E min =     0.220166 (Ry)        Fermi energy =     0.587659 (Ry)
     E max =     0.808155 (Ry)        Temperature  =    50.000000 (K )
     --------------------------------------------------------------
     Density-of-States calculation
     Number of energy points :   1    broadening =    0.995 ( mRy )
                                                 =   13.536 ( meV )

 >>> SHAPE : IMAXSH(      199),NGSHD :    60000
===============================================================================
               BZKINT0: finding symmetry, setting BZ integration
===============================================================================

     < FINDGROUP > : Finding symmetry operations

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

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

        number of different k-meshes : 1
        the direct lattice  6 symmetries will be used

        -----------------------------------
           k-mesh    NofKs N kx N ky N kz vol BZ
        -----------------------------------
                1        1    1    1    1  0.4714
        -----------------------------------

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

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

     < GFSHELLS > : setting up indices of the GF blocks

        Different shells for GF calculation :   3

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : FULL MATRIX                        

     < DECIOPT > : writing header of decimation file

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

