# serial: JuKKR_kkrhost-v3.0-423-g7696f9b_intel_20181122170937
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2018

  Code version: kkrhost-v3.0-423-g7696f9b
  Compile options: intel hybrid 
  serial number for files: JuKKR_kkrhost-v3.0-423-g7696f9b_intel_20181122170937
 Number of OpenMP threads used:    1
 Number of MPI ranks used:    1

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

-------------------------------------------------------------------------------
*** 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:
         //        //        //        //        //        //        //        
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-------------------------------------------------------------------------------
         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 =    2.30000000000000     
---+---------------------------------------------------------------------------
 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 prev
 ent 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) =    79.37033550 (a.u.**3)

     WARNING : Unit cell volume inconsistent with the average WS-radius
               Unit cell volume        =   79.37033550
               NAEZ * WSRav^3 * 4*PI/3 =    0.00000000
               difference              =   79.37033550

     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 =    2.30000000000000       RCUTXY =    2.30000000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          79
 clsgen_tb: Touching RMT of site:           1 :  0.499999999999998     
 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: MD5 (potential) = 0a4d98ba170be08090c83bc96cfb5245
Doing calculation with shapefun: MD5 (shapefun) = b4a8799023c5036bca6bcdf276557ab2
 
===============================================================================
                    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   2005      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
           5           5
 rbasis of impurity (in cartesian coordinate)
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 -0.707106781186548      -0.707106781186548       0.000000000000000E+000
 -0.707106781186548       0.000000000000000E+000  0.707106781186548     
  0.000000000000000E+000 -0.707106781186548       0.707106781186548     
 -0.707106781186548       0.000000000000000E+000 -0.707106781186548     
 -0.707106781186548       0.707106781186548       0.000000000000000E+000
  0.000000000000000E+000 -0.707106781186548      -0.707106781186548     
  0.000000000000000E+000  0.707106781186548       0.707106781186548     
  0.707106781186548      -0.707106781186548       0.000000000000000E+000
  0.707106781186548       0.000000000000000E+000  0.707106781186548     
  0.000000000000000E+000  0.707106781186548      -0.707106781186548     
  0.707106781186548       0.000000000000000E+000 -0.707106781186548     
  0.707106781186548       0.707106781186548       0.000000000000000E+000
            input-cluster R  :    3.000000
            test-cluster  R  :   12.247449

             ---------------------------------------------------------------
               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     7  C3beta-1  
               1   3 |     2     4  C3gamma   
               1   4 |     2     8  C3gamma-1 
               1   5 |     3     1  E         
               1   6 |     2     3  C3beta    
               1   7 |     4     1  E         
               1   8 |     3     2  C3alfa    
               1   9 |     4     5  C3delta   
               1  10 |     4    17  C4y-1     
               1  11 |     4    19  C2a       
               1  12 |     5     1  E         
               1  13 |     2     3  C3beta    
               2   1 |     2     9  C3delta-1 
               2   3 |     2    11  C2y       
               2   4 |     3     6  C3alfa-1  
               2   5 |     2     8  C3gamma-1 
               2   6 |     4     7  C3beta-1  
               2   7 |     2    12  C2z       
               2   8 |     4     2  C3alfa    
               2   9 |     3     2  C3alfa    
               2  10 |     4    13  C4x       
               2  11 |     5     2  C3alfa    
               2  12 |     4    19  C2a       
               2  13 |     2     8  C3gamma-1 
               3   1 |     2     5  C3delta   
               3   2 |     2    10  C2x       
               3   4 |     4     6  C3alfa-1  
               3   5 |     4    11  C2y       
               3   6 |     3     6  C3alfa-1  
               3   7 |     3     1  E         
               3   8 |     2     3  C3beta    
               3   9 |     2    12  C2z       
               3  10 |     5     6  C3alfa-1  
               3  11 |     4    13  C4x       
               3  12 |     4    17  C4y-1     
               3  13 |     2     4  C3gamma   
               4   1 |     2     6  C3alfa-1  
               4   2 |     3     8  C3gamma-1 
               4   3 |     4    16  C4x-1     
               4   5 |     2     7  C3beta-1  
               4   6 |     2    11  C2y       
               4   7 |     4     9  C3delta-1 
               4   8 |     4    15  C4z       
               4   9 |     5     5  C3delta   
               4  10 |     2    12  C2z       
               4  11 |     3     2  C3alfa    
               4  12 |     4     5  C3delta   
               4  13 |     2    11  C2y       
               5   1 |     3    10  C2x       
               5   2 |     2     6  C3alfa-1  
               5   3 |     4    21  C2c       
               5   4 |     2     9  C3delta-1 
               5   6 |     4    10  C2x       
               5   7 |     2     4  C3gamma   
               5   8 |     5    10  C2x       
               5   9 |     4    15  C4z       
               5  10 |     2     3  C3beta    
               5  11 |     4     2  C3alfa    
               5  12 |     3     2  C3alfa    
               5  13 |     2     7  C3beta-1  
               6   1 |     2     2  C3alfa    
               6   2 |     4    23  C2e       
               6   3 |     3     8  C3gamma-1 
               6   4 |     2    10  C2x       
               6   5 |     4    14  C4y       
               6   7 |     5     9  C3delta-1 
               6   8 |     2     4  C3gamma   
               6   9 |     4     9  C3delta-1 
               6  10 |     3     1  E         
               6  11 |     2    12  C2z       
               6  12 |     4     1  E         
               6  13 |     2     9  C3delta-1 
               7   1 |     4    22  C2d       
               7   2 |     2     1  E         
               7   3 |     3    10  C2x       
               7   4 |     4    24  C2f       
               7   5 |     2     5  C3delta   
               7   6 |     5     7  C3beta-1  
               7   8 |     4    10  C2x       
               7   9 |     2    11  C2y       
               7  10 |     3     6  C3alfa-1  
               7  11 |     4     7  C3beta-1  
               7  12 |     2     3  C3beta    
               7  13 |     2    10  C2x       
               8   1 |     3     3  C3beta    
               8   2 |     4    18  C4z-1     
               8   3 |     2     2  C3alfa    
               8   4 |     4     4  C3gamma   
               8   5 |     5    11  C2y       
               8   6 |     2     5  C3delta   
               8   7 |     4    14  C4y       
               8   9 |     2     7  C3beta-1  
               8  10 |     4    11  C2y       
               8  11 |     2     8  C3gamma-1 
               8  12 |     3     1  E         
               8  13 |     2     5  C3delta   
               9   1 |     4    20  C2b       
               9   2 |     3     3  C3beta    
               9   3 |     2     1  E         
               9   4 |     5     4  C3gamma   
               9   5 |     4     4  C3gamma   
               9   6 |     4    24  C2f       
               9   7 |     2    10  C2x       
               9   8 |     2     9  C3delta-1 
               9  10 |     4     6  C3alfa-1  
               9  11 |     3     6  C3alfa-1  
               9  12 |     2     8  C3gamma-1 
               9  13 |     2     6  C3alfa-1  
              10   1 |     4    12  C2z       
              10   2 |     4     8  C3gamma-1 
              10   3 |     5     8  C3gamma-1 
              10   4 |     2     1  E         
              10   5 |     2     2  C3alfa    
              10   6 |     3    10  C2x       
              10   7 |     3     8  C3gamma-1 
              10   8 |     4    21  C2c       
              10   9 |     4    16  C4x-1     
              10  11 |     2    11  C2y       
              10  12 |     2     4  C3gamma   
              10  13 |     2     2  C3alfa    
              11   1 |     4     3  C3beta    
              11   2 |     5     3  C3beta    
              11   3 |     4     8  C3gamma-1 
              11   4 |     3     3  C3beta    
              11   5 |     4    18  C4z-1     
              11   6 |     2     1  E         
              11   7 |     4    23  C2e       
              11   8 |     2     6  C3alfa-1  
              11   9 |     3     8  C3gamma-1 
              11  10 |     2    10  C2x       
              11  12 |     2     7  C3beta-1  
              11  13 |     2     1  E         
              12   1 |     5    12  C2z       
              12   2 |     4     3  C3beta    
              12   3 |     4    12  C2z       
              12   4 |     4    20  C2b       
              12   5 |     3     3  C3beta    
              12   6 |     4    22  C2d       
              12   7 |     2     2  C3alfa    
              12   8 |     3    10  C2x       
              12   9 |     2     6  C3alfa-1  
              12  10 |     2     5  C3delta   
              12  11 |     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 |    (1,2)    (1,3)
           |        |                                      |    (1,4)    (1,5)
           |        |                                      |    (1,6)    (1,7)
           |        |                                      |    (1,8)    (1,9)
           |        |                                      |   (1,10)   (1,11)
           |        |                                      |   (1,12)   (1,13)
           |        |                                      |    (2,1)    (2,3)
           |        |                                      |    (2,4)    (2,5)
           |        |                                      |    (2,7)    (3,1)
           |        |                                      |    (3,2)    (3,4)
           |        |                                      |    (3,6)    (3,8)
           |        |                                      |    (4,1)    (4,2)
           |        |                                      |    (4,3)    (4,9)
           |        |                                      |   (4,10)    (5,1)
           |        |                                      |    (5,2)    (5,6)
           |        |                                      |    (5,7)   (5,11)
           |        |                                      |    (6,1)    (6,3)
           |        |                                      |    (6,5)    (6,8)
           |        |                                      |   (6,11)    (7,1)
           |        |                                      |    (7,2)    (7,5)
           |        |                                      |    (7,9)   (7,12)
           |        |                                      |    (8,1)    (8,3)
           |        |                                      |    (8,6)   (8,10)
           |        |                                      |   (8,13)    (9,1)
           |        |                                      |    (9,4)    (9,7)
           |        |                                      |   (9,10)   (9,12)
           |        |                                      |   (10,1)   (10,4)
           |        |                                      |   (10,8)   (10,9)
           |        |                                      |  (10,13)   (11,1)
           |        |                                      |   (11,5)   (11,6)
           |        |                                      |  (11,12)  (11,13)
           |        |                                      |   (12,1)   (12,7)
           |        |                                      |   (12,9)  (12,11)
           |        |                                      |  (12,13)   (13,1)
           |        |                                      |   (13,8)  (13,10)
           |        |                                      |  (13,11)  (13,12)
         3 |  1   1 |    0.0000   1.4142   0.0000  1.41421 |    (2,6)    (2,9)
           |        |                                      |    (3,5)   (3,10)
           |        |                                      |    (4,7)    (4,8)
           |        |                                      |    (5,3)   (5,12)
           |        |                                      |    (6,2)   (6,13)
           |        |                                      |    (7,4)   (7,11)
           |        |                                      |    (8,4)   (8,11)
           |        |                                      |    (9,2)   (9,13)
           |        |                                      |   (10,3)  (10,12)
           |        |                                      |   (11,7)   (11,8)
           |        |                                      |   (12,5)  (12,10)
           |        |                                      |   (13,6)   (13,9)
         4 |  1   1 |    0.7071   1.4142   0.7071  1.73205 |    (2,8)   (2,10)
           |        |                                      |   (2,11)   (2,12)
           |        |                                      |    (3,7)    (3,9)
           |        |                                      |   (3,11)   (3,13)
           |        |                                      |    (4,5)    (4,6)
           |        |                                      |   (4,12)   (4,13)
           |        |                                      |    (5,4)    (5,8)
           |        |                                      |    (5,9)   (5,13)
           |        |                                      |    (6,4)    (6,7)
           |        |                                      |   (6,10)   (6,12)
           |        |                                      |    (7,3)    (7,6)
           |        |                                      |   (7,10)   (7,13)
           |        |                                      |    (8,2)    (8,5)
           |        |                                      |    (8,9)   (8,12)
           |        |                                      |    (9,3)    (9,5)
           |        |                                      |    (9,8)   (9,11)
           |        |                                      |   (10,2)   (10,6)
           |        |                                      |   (10,7)  (10,11)
           |        |                                      |   (11,2)   (11,3)
           |        |                                      |   (11,9)  (11,10)
           |        |                                      |   (12,2)   (12,4)
           |        |                                      |   (12,6)   (12,8)
           |        |                                      |   (13,3)   (13,4)
           |        |                                      |   (13,5)   (13,7)
         5 |  1   1 |    1.4142   1.4142   0.0000  2.00000 |   (2,13)   (3,12)
           |        |                                      |   (4,11)   (5,10)
           |        |                                      |    (6,9)    (7,8)
           |        |                                      |    (8,7)    (9,6)
           |        |                                      |   (10,5)   (11,4)
           |        |                                      |   (12,3)   (13,2)
      ------------------------------------------------------------------------
        Number of block elements to be calculated : 157

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : FULL MATRIX                        

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

 create_newcomms_group_ie input:           1           1           1
==================================================
    MPI parallelization: use    1 ranks
    create processor array of size (nat x ne)   1 x   1
    nranks_at:     1, nranks_ie:    1
                N_E
         <--------------->
       ^ ( | | | | | | | )
       | ( | | | | | | | )
  N_at | ( | | | | | | | )
       | ( | | | | | | | )
       v ( | | | | | | | )
