# serial: JuKKR_kkrhost-v3.0-423-g7696f9b_intel_20181122134136
     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_20181122134136
 Number of OpenMP threads used:    1
 Number of MPI ranks used:    1

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

-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
   <<< Reading in new style of run-options. >>>
         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      4.82381975
 NSPIN 
   1
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
   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
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 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      0      0
------+------+------+------+---------------------------------------------------
 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: von Barth,Hedin         #serial: JuKKR_
Doing calculation with potential: MD5 (potential) = 58aa43d232379c062595eae951099ce7
Doing calculation with shapefun: MD5 (shapefun) = b4a8799023c5036bca6bcdf276557ab2
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (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 :  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

        Different shells for GF calculation :   1

     < 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 ( | | | | | | | )
