# serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957

*******************************************************************************
          Screened Korringa-Kohn-Rostoker Electronic Structure Code
                           for Bulk and Interfaces
          Juelich-Munich 2001 - 2016

 Code version: v2.2-62-g7801b9a
 Compile options: mpi
-O2 -r8 -module ./OBJ -sox -traceback
-L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

 serial number for files: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957
*******************************************************************************

 Number of MPI ranks used:   12

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

         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      5.23968900
*** SLAB - INTERFACE CALCULATION ***

 Number of embedded atoms NEMB=NLBASIS + NRBASIS=           2
Number of LEFT  Host Layers :    10 with     1 basis
Number of RIGHT Host Layers :    10 with     1 basis
Left  side periodicity :    0.50000   0.50000  -0.70711
Right side periodicity :    0.50000   0.50000   0.70711
    Geommetry used : 
 ATOM       TX          TY          TZ 
--------------- Left  Host -------------- 
   10    4.50000000    4.50000000   -9.19238816    0
    9    4.00000000    4.00000000   -8.48528137    0
    8    3.50000000    3.50000000   -7.77817459    0
    7    3.00000000    3.00000000   -7.07106781    0
    6    2.50000000    2.50000000   -6.36396103    0
    5    2.00000000    2.00000000   -5.65685425    0
    4    1.50000000    1.50000000   -4.94974747    0
    3    1.00000000    1.00000000   -4.24264069    0
    2    0.50000000    0.50000000   -3.53553391    0
    1    0.00000000    0.00000000   -2.82842712    0
---------------   S L A B  -------------- 
    1    0.50000000    0.50000000   -2.12132034
    2    0.00000000    0.00000000   -1.41421356
    3    0.50000000    0.50000000   -0.70710678
    4    0.00000000    0.00000000    0.00000000
    5    0.50000000    0.50000000    0.70710678
    6    0.00000000    0.00000000    1.41421356
    7    0.50000000    0.50000000    2.12132034
    8    0.00000000    0.00000000    2.82842712
    9    0.50000000    0.50000000    3.56867800
   10    0.00000000    0.00000000    4.30563800
   11    0.50000000    0.50000000    5.03976600
   12    0.00000000    0.00000000    5.77198300
   13    0.50000000    0.50000000    6.50602700
   14    0.00000000    0.00000000    7.24284000
   15    0.50000000    0.50000000    8.00278800
   16    0.00000000    0.00000000    8.59817900
   17    0.50000000    0.50000000    9.19357000
   18    0.00000000    0.00000000    9.95351700
   19    0.50000000    0.50000000   10.69033000
   20    0.00000000    0.00000000   11.42437500
--------------- Right Host -------------- 
    1    0.50000000    0.50000000   12.15659100    0
    2    1.00000000    1.00000000   12.86369778    0
    3    1.50000000    1.50000000   13.57080456    0
    4    2.00000000    2.00000000   14.27791134    0
    5    2.50000000    2.50000000   14.98501812    0
    6    3.00000000    3.00000000   15.69212491    0
    7    3.50000000    3.50000000   16.39923169    0
    8    4.00000000    4.00000000   17.10633847    0
    9    4.50000000    4.50000000   17.81344525    0
   10    5.00000000    5.00000000   18.52055203    0
 NSPIN 
   1
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 WARNING: HFIELD>0.0 found, set KHFIELD to 1
 INIPOL
   0   0   0   0   0   0   0   0   0   0
   0   0   0   0   0   1   0   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
        10        10        10
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    2.87300000000000     
---+---------------------------------------------------------------------------
 RBASIS
SITE                BASIS VECTORS                 THETA   PHI CPA OCC KAOEZ
---+--------------+--------------+--------------+------------------------------
   1     0.50000000     0.50000000    -2.12132034   0.0   0.0   0   1  1
   2     0.00000000     0.00000000    -1.41421356   0.0   0.0   0   1  2
   3     0.50000000     0.50000000    -0.70710678   0.0   0.0   0   1  3
   4     0.00000000     0.00000000     0.00000000   0.0   0.0   0   1  4
   5     0.50000000     0.50000000     0.70710678   0.0   0.0   0   1  5
   6     0.00000000     0.00000000     1.41421356   0.0   0.0   0   1  6
   7     0.50000000     0.50000000     2.12132034   0.0   0.0   0   1  7
   8     0.00000000     0.00000000     2.82842712   0.0   0.0   0   1  8
   9     0.50000000     0.50000000     3.56867800   0.0   0.0   0   1  9
  10     0.00000000     0.00000000     4.30563800   0.0   0.0   0   1 10
  11     0.50000000     0.50000000     5.03976600   0.0   0.0   0   1 11
  12     0.00000000     0.00000000     5.77198300   0.0   0.0   0   1 12
  13     0.50000000     0.50000000     6.50602700   0.0   0.0   0   1 13
  14     0.00000000     0.00000000     7.24284000   0.0   0.0   0   1 14
  15     0.50000000     0.50000000     8.00278800   0.0   0.0   0   1 15
  16     0.00000000     0.00000000     8.59817900   0.0   0.0   0   1 16
  17     0.50000000     0.50000000     9.19357000   0.0   0.0   0   1 17
  18     0.00000000     0.00000000     9.95351700   0.0   0.0   0   1 18
  19     0.50000000     0.50000000    10.69033000   0.0   0.0   0   1 19
  20     0.00000000     0.00000000    11.42437500   0.0   0.0   0   1 20
 ATOMINFOC or ATOMINFO:
 NATYP 
  20
   Z lmx     KFG cls pot ntc  MTFAC irns SITE  CONC
---+---------------------------------------------------------------------------
  0.   0    0000   1   0   1  0.0000  -1    1  1.00000
  0.   0    0000   1   0   2  0.0000  -1    2  1.00000
  0.   0    0000   1   0   3  0.0000  -1    3  1.00000
 78.   0    0000   1   0   3  0.0000  -1    4  1.00000
 78.   0    0000   1   0   3  0.0000  -1    5  1.00000
 78.   0    0000   1   0   1  0.0000  -1    6  1.00000
 78.   0    0000   1   0   2  0.0000  -1    7  1.00000
 78.   0    0000   1   0   4  0.0000  -1    8  1.00000
 78.   0    0000   1   0   5  0.0000  -1    9  1.00000
 78.   0    0000   1   0   6  0.0000  -1   10  1.00000
 78.   0    0000   1   0   7  0.0000  -1   11  1.00000
 78.   0    0000   1   0   8  0.0000  -1   12  1.00000
 78.   0    0000   1   0   9  0.0000  -1   13  1.00000
 78.   0    0000   1   0  10  0.0000  -1   14  1.00000
 78.   0    0000   1   0  11  0.0000  -1   15  1.00000
 27.   0    0000   1   0  12  0.0000  -1   16  1.00000
  0.   0    0000   1   0  13  0.0000  -1   17  1.00000
  0.   0    0000   1   0  14  0.0000  -1   18  1.00000
  0.   0    0000   1   0  15  0.0000  -1   19  1.00000
  0.   0    0000   1   0  16  0.0000  -1   20  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 NSTEPS
  50
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "
 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.500000    1.000000 1400.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      7      3     11      3
------+------+------+------+---------------------------------------------------
------+------+------+----------------------------------------------------------
  IFILE    IPE ISHIFT ESHIFT
     13      1      0    0.000000
------+------+------+-----------+----------------------------------------------
 KSHAPE    IRM    INS   ICST INSREF
      0    900      0      2      0
------+------+------+------+------+--------------------------------------------
   KCOR  KVREL    KWS   KHYP KHFIELD   KXC
      2      1      2      0      1      2
------+------+------+------+------+------+-------------------------------------
    KTE   KPRE   KEFG  KVMAD 
      1      1      0      0
------+------+------+------+------+--------------------------------------------
   IMIX    IGF    ICC
      0      0      0
------+------+------+------+---------------------------------------------------
 ITDBRY
     40
------+------------------------------------------------------------------------
      STRMIX        FCM       QBOUND
    0.030000   20.000000    0.008000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.050000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0200
 VCONST                       :       0.000000
 mixing factor used           :       0.030000
 convergence quality required :       8.00D-03
 make use of CPA algorithm    :             NO

                                 check of dimension-data consistency
                                 -----------------------------------
                                        lmax   : (     2,     2)
                                        natyp  : (    20,    20)
                                        irm    : (   900,   900)
                                        nspin  : (     1,     2)



 ********** external magnetic field applied hfield= 0.02000
                    non-spin polarized calculation
                      s.r.a. calculation                        
                      core relaxation nonsra                    
                      calculation with full ws-potential
                      Vosko,Wilk,Nusair      exchange-correlation potential
 *******************************************************************************
 IXIPOL
   0   0   0   0   0   0   0   0   0   0
   0   0   0   0   0   0   0   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    NAEZ    NEMB  
      20       2
-------+-------+-------+-------------------------------------------------------
    NCLS    NREF   NINEQ
       1       0      20
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------
 
     0.00000000     0.00000000    -2.82842712    21     0
     0.50000000     0.50000000    12.15659100    22     0
-------+-------+-------+-------+-------+-------+-------+-----------------------
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 ewald2d //        //        //        //        //        //        //        
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 TEST OPTIONS:
         //        //        //        //        //        //        //        
         //        //        //        //        //        //        //        

-------------------------------------------------------------------------------
 < MEMWFSAVE >, use default:           0
 < UNITMEMWFSAVE >, use default:           2 
 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE)
-------------------------------------------------------------------------------
 KMROT
       0
-------+-------+-------+-------------------------------------------------------
  >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< 
===============================================================================
                       LATTIX99: surface geometry mode
===============================================================================
 
     Lattice constants :  ALAT =  5.23968900     2*PI/ALAT =  1.19915234

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         ----------------------                ----------------------
     a_1:  1.000000  0.000000                    5.239689  0.000000
     a_2:  0.000000  1.000000                    0.000000  5.239689
         ----------------------                ----------------------
 
     Unit cell volume :  V =    1.00000000 (ALAT**2) =    27.45434082 (a.u.**2)

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         ----------------------                ----------------------
     b_1:  1.000000  0.000000                    1.199152  0.000000
     b_2:  0.000000  1.000000                    0.000000  1.199152
         ----------------------                ----------------------
 
     < RRGEN > : generation of real space mesh RR(NR)

          Radius R        :        8.914224 (ALAT    units)
                 R**2     :       79.463382 (ALAT**2 units)
          mesh divisions  :          9    9
          vectors created :             241
 
===============================================================================
                       SCALEVEC: scale site coordinates
                                 bring all to CARTESIAN system
===============================================================================
 
     Site coordinates will not be scaled
 CARTESIAN coordinates
                                          ---> No transformation required
              ---------------------------------------------
                    Positions of ALL generated sites 
                  in CARTESIAN coordinates (ALAT units)
              ---------------------------------------------
               IQ       x           y           z       IT
               **************** Left  Host ***************
                10    4.500000    4.500000   -9.192388  1
                 9    4.000000    4.000000   -8.485281  1
                 8    3.500000    3.500000   -7.778175  1
                 7    3.000000    3.000000   -7.071068  1
                 6    2.500000    2.500000   -6.363961  1
                 5    2.000000    2.000000   -5.656854  1
                 4    1.500000    1.500000   -4.949747  1
                 3    1.000000    1.000000   -4.242641  1
                 2    0.500000    0.500000   -3.535534  1
                 1    0.000000    0.000000   -2.828427  1
               ****************   S L A B  ***************
                 1    0.500000    0.500000   -2.121320  1
                 2    0.000000    0.000000   -1.414214  2
                 3    0.500000    0.500000   -0.707107  3
                 4    0.000000    0.000000    0.000000  4
                 5    0.500000    0.500000    0.707107  5
                 6    0.000000    0.000000    1.414214  6
                 7    0.500000    0.500000    2.121320  7
                 8    0.000000    0.000000    2.828427  8
                 9    0.500000    0.500000    3.568678  9
                10    0.000000    0.000000    4.305638 10
                11    0.500000    0.500000    5.039766 11
                12    0.000000    0.000000    5.771983 12
                13    0.500000    0.500000    6.506027 13
                14    0.000000    0.000000    7.242840 14
                15    0.500000    0.500000    8.002788 15
                16    0.000000    0.000000    8.598179 16
                17    0.500000    0.500000    9.193570 17
                18    0.000000    0.000000    9.953517 18
                19    0.500000    0.500000   10.690330 19
                20    0.000000    0.000000   11.424375 20
               **************** Right Host ***************
                 1    0.500000    0.500000   12.156591  1
                 2    1.000000    1.000000   12.863698  1
                 3    1.500000    1.500000   13.570805  1
                 4    2.000000    2.000000   14.277911  1
                 5    2.500000    2.500000   14.985018  1
                 6    3.000000    3.000000   15.692125  1
                 7    3.500000    3.500000   16.399232  1
                 8    4.000000    4.000000   17.106338  1
                 9    4.500000    4.500000   17.813445  1
                10    5.000000    5.000000   18.520552  1
              ---------------------------------------------

 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.87300000000000       RCUTXY =    2.87300000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :         141
 clsgen_tb: Touching RMT of site:           1 :  0.500000000000000     
 clsgen_tb: cluster size of site:           2 :         141
 clsgen_tb: Touching RMT of site:           2 :  0.500000000000000     
 clsgen_tb: cluster size of site:           3 :         141
 clsgen_tb: Touching RMT of site:           3 :  0.500000000000000     
 clsgen_tb: cluster size of site:           4 :         141
 clsgen_tb: Touching RMT of site:           4 :  0.500000000000000     
 clsgen_tb: cluster size of site:           5 :         141
 clsgen_tb: Touching RMT of site:           5 :  0.500000000000000     
 clsgen_tb: cluster size of site:           6 :         140
 clsgen_tb: Touching RMT of site:           6 :  0.500000000000000     
 clsgen_tb: cluster size of site:           7 :         140
 clsgen_tb: Touching RMT of site:           7 :  0.500000000000000     
 clsgen_tb: cluster size of site:           8 :         140
 clsgen_tb: Touching RMT of site:           8 :  0.500000000000000     
 clsgen_tb: cluster size of site:           9 :         140
 clsgen_tb: Touching RMT of site:           9 :  0.500000000000000     
 clsgen_tb: cluster size of site:          10 :         139
 clsgen_tb: Touching RMT of site:          10 :  0.500000000000000     
 clsgen_tb: cluster size of site:          11 :         139
 clsgen_tb: Touching RMT of site:          11 :  0.500000000000000     
 clsgen_tb: cluster size of site:          12 :         140
 clsgen_tb: Touching RMT of site:          12 :  0.500000000000000     
 clsgen_tb: cluster size of site:          13 :         144
 clsgen_tb: Touching RMT of site:          13 :  0.500000000000000     
 clsgen_tb: cluster size of site:          14 :         140
 clsgen_tb: Touching RMT of site:          14 :  0.500000000000000     
 clsgen_tb: cluster size of site:          15 :         144
 clsgen_tb: Touching RMT of site:          15 :  0.462193261223322     
 clsgen_tb: cluster size of site:          16 :         141
 clsgen_tb: Touching RMT of site:          16 :  0.462193261223322     
 clsgen_tb: cluster size of site:          17 :         144
 clsgen_tb: Touching RMT of site:          17 :  0.462193261223322     
 clsgen_tb: cluster size of site:          18 :         140
 clsgen_tb: Touching RMT of site:          18 :  0.500000000000000     
 clsgen_tb: cluster size of site:          19 :         144
 clsgen_tb: Touching RMT of site:          19 :  0.500000000000000     
 clsgen_tb: cluster size of site:          20 :         141
 clsgen_tb: Touching RMT of site:          20 :  0.500000000000000     
 clsgen_tb: cluster size of site:          21 :         141
 clsgen_tb: Touching RMT of site:          21 :  0.500000000000000     
 clsgen_tb: cluster size of site:          22 :         140
 clsgen_tb: Touching RMT of site:          22 :  0.500000000000000     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    1 Sites  141
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    1 Sites  141
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    1 Sites  141
CLSGEN_TB: Atom    4 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    1 Sites  141
CLSGEN_TB: Atom    5 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    2 Sites  141
CLSGEN_TB: Atom    6 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    3 Sites  140
CLSGEN_TB: Atom    7 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    4 Sites  140
CLSGEN_TB: Atom    8 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    5 Sites  140
CLSGEN_TB: Atom    9 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    6 Sites  140
CLSGEN_TB: Atom   10 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    7 Sites  139
CLSGEN_TB: Atom   11 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    8 Sites  139
CLSGEN_TB: Atom   12 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    9 Sites  140
CLSGEN_TB: Atom   13 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster   10 Sites  144
CLSGEN_TB: Atom   14 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster   11 Sites  140
CLSGEN_TB: Atom   15 Refpot    2 Rmtref 2.3900000 Vref 8.0000000 TB-cluster   12 Sites  144
CLSGEN_TB: Atom   16 Refpot    2 Rmtref 2.3900000 Vref 8.0000000 TB-cluster   13 Sites  141
CLSGEN_TB: Atom   17 Refpot    2 Rmtref 2.3900000 Vref 8.0000000 TB-cluster   14 Sites  144
CLSGEN_TB: Atom   18 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster   15 Sites  140
CLSGEN_TB: Atom   19 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster   16 Sites  144
CLSGEN_TB: Atom   20 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster   17 Sites  141
 Clusters from clsgen_tb in outer region, left:
CLSGEN_TB: Atom   21 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster    1 Sites  141
 Clusters from clsgen_tb in outer region, right:
CLSGEN_TB: Atom   22 Refpot    1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster   18 Sites  140
 Coupling matrix:
   1 11111000000000000000
   2 11111100000000000000
   3 11111110000000000000
   4 11111111000000000000
   5 11111111100000000000
   6 01111111100000000000
   7 00111111110000000000
   8 00011111111000000000
   9 00001111111100000000
  10 00000011111110000000
  11 00000001111111000000
  12 00000000111111110000
  13 00000000011111111000
  14 00000000001111111100
  15 00000000000111111110
  16 00000000000111111111
  17 00000000000011111111
  18 00000000000001111111
  19 00000000000000111111
  20 00000000000000011111
 CLSGEN_TB: Number of layers in a principal layer: NPRINC=           4
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
 NPRINCD  NLAYER
       5       4
-------+-------+---------------------------------------------------------------
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Pt78 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Co27 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
 < Vac0 POTENTIAL                      exc: von Barth,Hedin         #serial: voro_v
Doing calculation with potential: MD5 (potential) = 0967fa44566181dc0194140b4f7b2f33
 SHIFTING OF THE POTENTIALS OF ATOM           1 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           2 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           3 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           4 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           5 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           6 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           7 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           8 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           9 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          10 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          11 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          12 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          13 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          14 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          15 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          16 spin           1  BY
  2.000000000000000E-002 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          17 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          18 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          19 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM          20 spin           1  BY
  0.000000000000000E+000 RY.
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.409241 (Ry)
     E max =     0.409241 (Ry)        Temperature  =  1400.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3
 
===============================================================================
                  MADELUNG2D: setting 2D Madelung coefficients
===============================================================================
 
     < LATTICE2D > : generating direct/reciprocal lattice vectors

          R max =  36.67782 (a.u.)
          G max =  12.40532 (1/a.u.)

 Real space...
...sorting      149 vectors...
 ...done.
 Reciprocal space...
...sorting      341 vectors...
 ...done.
                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice    149      24   36.67782
          Recipr. lattice    341      47   12.34603
                         ------------------------------

     < EWALD2D > : calculating 2D-lattice sums inside the slab

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

     < FINDGROUP > : Finding symmetry operations

        ------------------------------------------------------------
        surface symmetries found for this lattice:  8
        ------------------------------------------------------------
        E           C2z         C4z         C4z-1       IC2x      
        IC2y        IC2a        IC2b      
        ------------------------------------------------------------

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

        number of different k-meshes : 4
        the direct lattice  8 symmetries will be used

        -----------------------------------
        k-mesh NofKs N kx N ky N kz vol BZ
        -----------------------------------
             1    21   10   10    1  1.0000
             2    10    7    7    1  1.0000
             3     6    5    5    1  1.0000
             4     3    3    3    1  1.0000
        -----------------------------------

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

        ---------------------------------------------------------
        ISYM            INV          Euler angles      Unitarity
        ---------------------------------------------------------
         1   E           0   0.00000   0.00000   0.00000   T
         2   C2z         0 180.00000   0.00000   0.00000   T
         3   C4z         0  90.00000   0.00000   0.00000   T
         4   C4z-1       0 -90.00000   0.00000   0.00000   T
         5   IC2x        1 180.00000 180.00000   0.00000   T
         6   IC2y        1   0.00000 180.00000   0.00000   T
         7   IC2a        1 -90.00000 180.00000   0.00000   T
         8   IC2b        1  90.00000 180.00000   0.00000   T
        ---------------------------------------------------------

     < GFSHELLS > : setting up indices of the GF blocks

        Different shells for GF calculation :  20

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : BANDED MATRIX (slab)               

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

 create_newcomms_group_ie input:          12           1          12
==================================================
    MPI parallelization: use   12 ranks
    create processor array of size (nat x ne)  12 x   1
                N_E
         <--------------->
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