# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325

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

 Code version: v2.2-22-g4f8f5ff
 Compile options: openmp
-O2 -r8 -module ./OBJ -sox -traceback -openmp
-L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5

 serial number for files: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325
*******************************************************************************

 Number of OpenMP threads used:   10

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

         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      5.42351400
*** 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 :    0.00000   0.70711  -0.70711
Right side periodicity :    0.00000  -0.70711   0.70711
    Geommetry used : 
 ATOM       TX          TY          TZ 
--------------- Left  Host -------------- 
   10    0.00000000    7.77817459   -7.07106781    0
    9    0.00000000    7.07106781   -6.36396103    0
    8    0.00000000    6.36396103   -5.65685425    0
    7    0.00000000    5.65685425   -4.94974747    0
    6    0.00000000    4.94974747   -4.24264069    0
    5    0.00000000    4.24264069   -3.53553391    0
    4    0.00000000    3.53553391   -2.82842712    0
    3    0.00000000    2.82842712   -2.12132034    0
    2    0.00000000    2.12132034   -1.41421356    0
    1    0.00000000    1.41421356   -0.70710678    0
---------------   S L A B  -------------- 
    1    0.00000000    0.70710678    0.00000000
    2    0.00000000    0.00000000    0.70710678
    3    0.00000000    0.70710678    1.41421356
    4    0.00000000    0.00000000    2.12132034
    5    0.00000000    0.70710678    2.82842712
    6    0.00000000    0.00000000    3.53553391
--------------- Right Host -------------- 
    1    0.00000000   -0.70710678    4.24264069    0
    2    0.00000000   -1.41421356    4.94974747    0
    3    0.00000000   -2.12132034    5.65685425    0
    4    0.00000000   -2.82842712    6.36396103    0
    5    0.00000000   -3.53553391    7.07106781    0
    6    0.00000000   -4.24264069    7.77817459    0
    7    0.00000000   -4.94974747    8.48528137    0
    8    0.00000000   -5.65685425    9.19238816    0
    9    0.00000000   -6.36396103    9.89949494    0
   10    0.00000000   -7.07106781   10.60660172    0
 NSPIN 
   2
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 WARNING: HFIELD>0.0 found, set KHFIELD to 1
 INIPOL
   0   0   0   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
        10        10        10
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    1.50000000000000     
---+---------------------------------------------------------------------------
 RBASIS
SITE                BASIS VECTORS                 THETA   PHI CPA OCC KAOEZ
---+--------------+--------------+--------------+------------------------------
   1     0.00000000     0.70710678     0.00000000   0.0   0.0   0   1  1
   2     0.00000000     0.00000000     0.70710678   0.0   0.0   0   1  2
   3     0.00000000     0.70710678     1.41421356   0.0   0.0   0   1  3
   4     0.00000000     0.00000000     2.12132034   0.0   0.0   0   1  4
   5     0.00000000     0.70710678     2.82842712   0.0   0.0   0   1  5
   6     0.00000000     0.00000000     3.53553391   0.0   0.0   0   1  6
 ATOMINFOC or ATOMINFO:
 NATYP 
   6
   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   1  0.0000  -1    2  1.00000
 26.   0    0000   1   0   1  0.0000  -1    3  1.00000
 26.   0    0000   1   0   1  0.0000  -1    4  1.00000
  0.   0    0000   1   0   1  0.0000  -1    5  1.00000
  0.   0    0000   1   0   1  0.0000  -1    6  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 NSTEPS
  10
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "
 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.600000    1.000000  800.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      7      3     32      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      1      2
------+------+------+------+------+------+-------------------------------------
    KTE   KPRE   KEFG  KVMAD 
      1      1      0      0
------+------+------+------+------+--------------------------------------------
   IMIX    IGF    ICC
      0      0      0
------+------+------+------+---------------------------------------------------
 ITDBRY
     40
------+------------------------------------------------------------------------
      STRMIX        FCM       QBOUND
    0.010000   20.000000    0.000000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.010000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0200
 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  : (     6,     6)
                                        irm    : (   900,   900)
                                        nspin  : (     2,     2)



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :   -1 irnsd :  800
                               representive atom no.  2 irns :   -1 irnsd :  800
                               representive atom no.  3 irns :   -1 irnsd :  800
                               representive atom no.  4 irns :   -1 irnsd :  800
                               representive atom no.  5 irns :   -1 irnsd :  800
                               representive atom no.  6 irns :   -1 irnsd :  800


 ********** external magnetic field applied hfield= 0.02000
                        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   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    NAEZ    NEMB  
       6       2
-------+-------+-------+-------------------------------------------------------
    NCLS    NREF   NINEQ
       1       0       6
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------
 
     0.00000000     1.41421356    -0.70710678     7     0
     0.00000000    -0.70710678     4.24264069     8     0
-------+-------+-------+-------+-------+-------+-------+-----------------------
-------------------------------------------------------------------------------
 EXECUTION OPTIONS:
 NEWSOSOL//        //        //        //        //        //        //        
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 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 =  5.42351400     2*PI/ALAT =  1.15850818

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         ----------------------                ----------------------
     a_1:  1.000000  0.000000                    5.423514  0.000000
     a_2:  0.500000  0.707107                    2.711757  3.835004
         ----------------------                ----------------------
 
     Unit cell volume :  V =    0.70710678 (ALAT**2) =    20.79919532 (a.u.**2)

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         ----------------------                ----------------------
     b_1:  1.000000 -0.707107                    1.158508 -0.819189
     b_2:  0.000000  1.414214                    0.000000  1.638378
         ----------------------                ----------------------
 
     < RRGEN > : generation of real space mesh RR(NR)

          Radius R        :        8.822886 (ALAT    units)
                 R**2     :       77.843311 (ALAT**2 units)
          mesh divisions  :          9   10
          vectors created :             303
 
===============================================================================
                       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    0.000000    7.778175   -7.071068  1
                 9    0.000000    7.071068   -6.363961  1
                 8    0.000000    6.363961   -5.656854  1
                 7    0.000000    5.656854   -4.949747  1
                 6    0.000000    4.949747   -4.242641  1
                 5    0.000000    4.242641   -3.535534  1
                 4    0.000000    3.535534   -2.828427  1
                 3    0.000000    2.828427   -2.121320  1
                 2    0.000000    2.121320   -1.414214  1
                 1    0.000000    1.414214   -0.707107  1
               ****************   S L A B  ***************
                 1    0.000000    0.707107    0.000000  1
                 2    0.000000    0.000000    0.707107  2
                 3    0.000000    0.707107    1.414214  3
                 4    0.000000    0.000000    2.121320  4
                 5    0.000000    0.707107    2.828427  5
                 6    0.000000    0.000000    3.535534  6
               **************** Right Host ***************
                 1    0.000000   -0.707107    4.242641  1
                 2    0.000000   -1.414214    4.949747  1
                 3    0.000000   -2.121320    5.656854  1
                 4    0.000000   -2.828427    6.363961  1
                 5    0.000000   -3.535534    7.071068  1
                 6    0.000000   -4.242641    7.778175  1
                 7    0.000000   -4.949747    8.485281  1
                 8    0.000000   -5.656854    9.192388  1
                 9    0.000000   -6.363961    9.899495  1
                10    0.000000   -7.071068   10.606602  1
              ---------------------------------------------

 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    1.50000000000000       RCUTXY =    1.50000000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          27
 clsgen_tb: Touching RMT of site:           1 :  0.433012701892219     
 clsgen_tb: cluster size of site:           2 :          27
 clsgen_tb: Touching RMT of site:           2 :  0.433012701892219     
 clsgen_tb: cluster size of site:           3 :          27
 clsgen_tb: Touching RMT of site:           3 :  0.433012701892219     
 clsgen_tb: cluster size of site:           4 :          27
 clsgen_tb: Touching RMT of site:           4 :  0.433012701892219     
 clsgen_tb: cluster size of site:           5 :          27
 clsgen_tb: Touching RMT of site:           5 :  0.433012701892219     
 clsgen_tb: cluster size of site:           6 :          27
 clsgen_tb: Touching RMT of site:           6 :  0.433012701892219     
 clsgen_tb: cluster size of site:           7 :          27
 clsgen_tb: Touching RMT of site:           7 :  0.433012701892219     
 clsgen_tb: cluster size of site:           8 :          27
 clsgen_tb: Touching RMT of site:           8 :  0.433012701892219     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
CLSGEN_TB: Atom    4 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
CLSGEN_TB: Atom    5 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
CLSGEN_TB: Atom    6 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
 Clusters from clsgen_tb in outer region, left:
CLSGEN_TB: Atom    7 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
 Clusters from clsgen_tb in outer region, right:
CLSGEN_TB: Atom    8 Refpot    1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster    1 Sites   27
 Coupling matrix:
   1 111000
   2 111100
   3 111110
   4 011111
   5 001111
   6 000111
 CLSGEN_TB: Number of layers in a principal layer: NPRINC=           2
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
 NPRINCD  NLAYER
       1       6
-------+-------+---------------------------------------------------------------
   ncell :            1           6
   nfun  :           14         900
 <#Vac0 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: voro_v
 <#Fe26 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: voro_v
 <#Fe26 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: voro_v
 <#Fe26 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: voro_v
 <#Fe26 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: voro_v
 <#Vac0 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: voro_v
Doing calculation with potential: MD5 (potential) = fc3519c57914f22378e65319b1da4e39
Doing calculation with shapefun: MD5 (shapefun) = 679471da0a3f0c9c666912ee788668a7
 SHIFTING OF THE POTENTIALS OF ATOM           1 spin           1  BY
  0.000000000000000E+000 RY.
 SHIFTING OF THE POTENTIALS OF ATOM           1 spin           2  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           2 spin           2  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           3 spin           2  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           4 spin           2  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           5 spin           2  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           6 spin           2  BY
  0.000000000000000E+000 RY.
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.600000 (Ry)        Fermi energy =     0.409241 (Ry)
     E max =     0.409241 (Ry)        Temperature  =   800.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  45             poles = 7
                       contour: N1 = 3, N2 =  32, N3 = 3
 
 >>> SHAPE : IMAXSH( 335),NGSHD : 60000
===============================================================================
                  MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
 
     < LATTICE3D > : generating direct/reciprocal lattice vectors

          R max = 37.96460 (a.u.)
          G max = 11.98485 (1/a.u.)

                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice    425      74   37.96460
          Recipr. lattice  16167    1496   11.98427
                         ------------------------------

     < STRMAT > : calculating lattice sums

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

     < FINDGROUP > : Finding symmetry operations

        ------------------------------------------------------------
        3D symmetries found for this lattice:  4
        ------------------------------------------------------------
        E           C2z         IC2x        IC2y      
        ------------------------------------------------------------

        Test option < fullBZ > or Run option < NEWSOSOL >:  overriding NSYMAT, generate full BZ k-mesh

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

        number of different k-meshes : 4
        the direct lattice  1 symmetries will be used

        -----------------------------------
        k-mesh NofKs N kx N ky N kz vol BZ
        -----------------------------------
             1  1000   10   10   10  0.2857
             2   343    7    7    7  0.2857
             3   125    5    5    5  0.2857
             4    27    3    3    3  0.2857
        -----------------------------------

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

        ---------------------------------------------------------
        ISYM            INV          Euler angles      Unitarity
        ---------------------------------------------------------
         1   E           0   0.00000   0.00000   0.00000   T
        ---------------------------------------------------------

     < GFSHELLS > : setting up indices of the GF blocks

        Different shells for GF calculation :   6

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : BANDED MATRIX (slab)               

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

