# serial: JuKKR_v3.1-1679-g1fae947_intel_20201217202725
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2018

  Code version: v3.1-1679-g1fae947
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1679-g1fae947_intel_20201217202725
 Number of OpenMP threads used:    1
 Number of MPI ranks used:   48

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

-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
   <<< Reading in new style of run-options. >>>
         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      6.82191131
 NSPIN 
   2
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0   0   0   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
   2     0.50000000     0.50000000     0.00000000   0.0   0.0   0   1  2
   3     0.50000000     0.00000000     0.50000000   0.0   0.0   0   1  3
   4     0.00000000     0.50000000     0.50000000   0.0   0.0   0   1  4
 ATOMINFOC or ATOMINFO:
 NATYP 
   4
   Z lmx     KFG cls pot ntc  MTFAC irns SITE  CONC
---+---------------------------------------------------------------------------
 29.   0    0000   1   0   1  0.0000  -1    1  1.00000
 29.   0    0000   1   0   1  0.0000  -1    2  1.00000
 29.   0    0000   1   0   1  0.0000  -1    3  1.00000
 29.   0    0000   1   0   1  0.0000  -1    4  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 NSTEPS
 200
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "
 lmax
   2
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.400000    1.000000  600.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      6      3     12      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
    0.050000   20.000000    0.010000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.010000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0000
 VCONST                       :       0.000000
 mixing factor used           :       0.050000
 convergence quality required :       1.00D-02
 make use of CPA algorithm    :             NO

                                 check of dimension-data consistency
                                 -----------------------------------
                                        lmax   : (     2,     2)
                                        natyp  : (     4,     4)
                                        irm    : (   900,   900)
                                        nspin  : (     2,     2)



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 irns :   -1 irnsd :  890
                               representive atom no.  2 irns :   -1 irnsd :  890
                               representive atom no.  3 irns :   -1 irnsd :  890
                               representive atom no.  4 irns :   -1 irnsd :  890


                        spin polarized calculation
                      s.r.a. calculation                        
                      core relaxation nonsra                    
                      exact cell treatment (shape correction)   
                      Vosko,Wilk,Nusair      exchange-correlation potential
                      non spherical input potential for cluster 
                      using  2-th. born approximation 
 *******************************************************************************
 IXIPOL
   0   0   0   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    NAEZ    NEMB  
       4       0
-------+-------+-------+-------------------------------------------------------
    NCLS    NREF   NINEQ
       1       0       4
-------+-------+-------+-------------------------------------------------------
---+---+---+---+---+---+---+---+---+---+---------------------------------------

-------+-------+-------+-------+-------+-------+-------+-----------------------
 < 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 =  6.82191131     2*PI/ALAT =  0.92103005

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         --------------------------------      --------------------------------
     a_1:  1.000000  0.000000  0.000000          6.821911  0.000000  0.000000
     a_2:  0.000000  1.000000  0.000000          0.000000  6.821911  0.000000
     a_3:  0.000000  0.000000  1.000000          0.000000  0.000000  6.821911
         --------------------------------      --------------------------------
 
     Unit cell volume :  V =    1.00000000 (ALAT**3) =   317.48134200 (a.u.**3)

     WARNING : Unit cell volume inconsistent with the average WS-radius
               Unit cell volume        =  317.48134200
               NAEZ * WSRav^3 * 4*PI/3 =    0.00000000
               difference              =  317.48134200

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         --------------------------------      --------------------------------
     b_1:  1.000000  0.000000  0.000000          0.921030  0.000000  0.000000
     b_2:  0.000000  1.000000  0.000000          0.000000  0.921030  0.000000
     b_3:  0.000000  0.000000  1.000000          0.000000  0.000000  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 :            3287
 
===============================================================================
                       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
                 2    0.500000    0.500000    0.000000  2
                 3    0.500000    0.000000    0.500000  3
                 4    0.000000    0.500000    0.500000  4
            ---------------------------------------------------

 >>> CLSGEN_TB: generation of cluster coordinates
 RCUT =    2.30000000000000       RCUTXY =    2.30000000000000     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :         201
 clsgen_tb: Touching RMT of site:           1 :  0.353553390593274     
 clsgen_tb: cluster size of site:           2 :         201
 clsgen_tb: Touching RMT of site:           2 :  0.353553390593274     
 clsgen_tb: cluster size of site:           3 :         201
 clsgen_tb: Touching RMT of site:           3 :  0.353553390593274     
 clsgen_tb: cluster size of site:           4 :         201
 clsgen_tb: Touching RMT of site:           4 :  0.353553390593274     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.3800000 Vref 8.0000000 TB-cluster    1 Sites  201
CLSGEN_TB: Atom    2 Refpot    1 Rmtref 2.3800000 Vref 8.0000000 TB-cluster    1 Sites  201
CLSGEN_TB: Atom    3 Refpot    1 Rmtref 2.3800000 Vref 8.0000000 TB-cluster    1 Sites  201
CLSGEN_TB: Atom    4 Refpot    1 Rmtref 2.3800000 Vref 8.0000000 TB-cluster    1 Sites  201
 Coupling matrix:
   1 1111
   2 1111
   3 1111
   4 1111
 CLSGEN_TB: WARNING --- User-supplied NPRINCD=           1  is INCORRECT!
 Truncated coupling matrix:
   1 0011
   2 0001
   3 1000
   4 1100
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
   ncell :            1           4
   nfun  :            8         289
 <#Cu29 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN DOWN            exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
 <#Cu29 POTENTIAL SPIN UP              exc: Vosko,Wilk,Nusair      #serial: JuKKR_v
Doing calculation with potential: 4d0f7621c79322e194546454f07a3d36  potential
Doing calculation with shapefun: 358efcca2615d133a26a37a1543acd67  shapefun
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.400000 (Ry)        Fermi energy =     0.624109 (Ry)
     E max =     0.624109 (Ry)        Temperature  =   600.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 6
                       contour: N1 = 3, N2 =  12, N3 = 3
 
 >>> SHAPE : IMAXSH(      165),NGSHD :    60000
===============================================================================
                  MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
 
     < LATTICE3D > : generating direct/reciprocal lattice vectors

          R max = 68.21911 (a.u.)
          G max =  9.52812 (1/a.u.)

                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice   4169      86   68.21911
          Recipr. lattice   4697      92    9.52721
                         ------------------------------

     < STRMAT > : calculating lattice sums

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

     < FINDGROUP > : Finding symmetry operations

        ------------------------------------------------------------
        3D symmetries:
 found for this lattice:  8
        ------------------------------------------------------------
        E           C2x         C2y         C2z         IE        
        IC2x        IC2y        IC2z      
        ------------------------------------------------------------

     < 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   216   10   10   10  1.0000
             2    64    7    7    7  1.0000
             3    27    5    5    5  1.0000
             4     8    3    3    3  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   C2x         0 180.00000 180.00000   0.00000   T
         3   C2y         0   0.00000 180.00000   0.00000   T
         4   C2z         0 180.00000   0.00000   0.00000   T
         5   IE          1   0.00000   0.00000   0.00000   T
         6   IC2x        1 180.00000 180.00000   0.00000   T
         7   IC2y        1   0.00000 180.00000   0.00000   T
         8   IC2z        1 180.00000   0.00000   0.00000   T
        ---------------------------------------------------------

     < GFSHELLS > : setting up indices of the GF blocks

        Different shells for GF calculation :   4

     < GFMASK > : set KKR matrix inversion algorithm

        INVERSION algorithm used : FULL MATRIX                        

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

 create_newcomms_group_ie input:          48          24           2
 create cartesian grid:          24           2          48
 MPI_Cart_sub
 MPI_Comm_rank
 MPI_Comm_size
==================================================
    MPI parallelization: use   48 ranks
    create processor array of size (nat x ne)   2 x  24
    nranks_at:    24, nranks_ie:    2
                N_E
         <--------------->
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