# serial: JuKKR_v3.1-1736-gb72ea30_intel_20210416153238
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2021

  Code version: v3.1-1736-gb72ea30
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1736-gb72ea30_intel_20210416153238
 Number of OpenMP threads used:    1
 Number of MPI ranks used:   12

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

-------------------------------------------------------------------------------
*** Inspecting run- and test-options ***
   <<< Reading in new style of run-options. >>>
# List of run options:
                  <calc_GF_Efermi>=  F   calculation of cluster Green function at E Fermi (former: 'GF-EF')
             <set_cheby_nospeedup>=  F   always calculate irregular solution in Chebychev solver (even if not needed) (former: 'norllsll')
                 <set_cheby_nosoc>=  F   set SOC strength to 0 for all atoms (former: 'NOSOC')
            <decouple_spins_cheby>=  F   decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only
      <calc_complex_bandstructure>=  F   complex band structure (former: 'COMPLEX')
         <calc_exchange_couplings>=  F   calculate magnetic exchange coupling parameters (former: 'XCPL')
  <calc_exchange_couplings_energy>=  F   write energy-resolved Jij-files also if npol/=0 (former: 'Jijenerg')
               <calc_gmat_lm_full>=  F   calculate all lm-lm components of systems greens function and store to file `gflle` (former: 'lmlm-dos')
        <dirac_scale_SpeefOfLight>=  F   scale the speed of light for Dirac solver (former: 'CSCALE')
       <disable_charge_neutrality>=  F   no charge neutrailty required: leaving Fermi level unaffected (former: 'no-neutr')
      <disable_print_serialnumber>=  F   deactivate writing of serial number and version information to files (for backwards compatibility) (former: 'noserial')
        <disable_reference_system>=  F   deactivate the tight-binding reference system (former: 'lrefsysf')
           <disable_tmat_sratrick>=  F   deactivate SRATRICK in solver for t-matirx (former: 'nosph')
                <fix_nonco_angles>=  F   fix direction of non-collinear magnetic moments (Chebychev solver) (former: 'FIXMOM')
                  <formatted_file>=  F   write files ascii-format. only effective with some other write-options (former: 'fileverb')
          <impurity_operator_only>=  F   only for `write_pkkr_operators`: disable costly recalculation of host operators (former: 'IMP_ONLY')
                <modify_soc_Dirac>=  F   modify SOC for Dirac solver (former: 'SOC')
                     <no_madelung>=  F   do not add some energy terms (coulomb, XC, eff. pot.) to total energy (former: 'NoMadel')
                       <print_Gij>=  F   print cluster G_ij matrices to outfile (former: 'Gmatij')
                      <print_gmat>=  F   print Gmat to outfile (former: 'Gmat')
                    <print_ickeck>=  F   enable test-output of ICHECK matrix from gfmask (former: 'ICHECK')
                     <print_kmesh>=  F   output of k-mesh (former: 'k-net')
                   <print_kpoints>=  F   print k-points to outfile (former: 'BZKP')
              <print_program_flow>=  F   monitor the program flow in some parts of the code (former: 'flow')
               <print_radial_mesh>=  F   write mesh information to output (former: 'RMESH')
                    <print_refpot>=  F   test output of refpot (former: 'REFPOT')
             <print_tau_structure>=  F   write extensive information about k-mesh symmetrization and structure of site-diagonal tau matrices to output (former: 'TAUSTRUC')
                      <print_tmat>=  F   print t-matrix to outfile (former: 'tmat')
           <relax_SpinAngle_Dirac>=  F   relax the spin angle in a SCF calculation [only DIRAC mode] (former: 'ITERMDIR')
                   <search_Efermi>=  F   modify convergence parameters to scan for fermi energy only (to reach charge neutrality). (former: 'SEARCHEF')
                <set_gmat_to_zero>=  F   set GMAT=0 in evaluation of density (former: 'GMAT=0')
                <set_empty_system>=  F   set potential and nuclear charge to zero (former: 'zeropot')
                 <set_kmesh_large>=  F   set equal k-mesh (largest) for all energy points (former: 'fix mesh')
                 <set_kmesh_small>=  F   set equal k-mesh (smallest) for all energy points (former: 'fix4mesh')
            <set_tmat_noinversion>=  F   do not perform inversion to get msst = Delta t^-1, but msst = Delta t. (former: 'testgmat')
                    <simulate_asa>=  F   set non-spherical potential to zero in full-potential calculation with Chebychev solver (former: 'simulasa')
              <slow_mixing_Efermi>=  F   renormalize Fermi-energy shift by mixing factor during mixing (former: 'slow-neu')
                         <stop_1a>=  F   stop after main1a (former: 'STOP1A')
                         <stop_1b>=  F   stop after main1b (former: 'STOP1B')
                         <stop_1c>=  F   stop after main1c (former: 'STOP1C')
                 <symmetrize_gmat>=  F   use symmetrization [G(k) + G(-k)]/2 in k-point loop (former: 'symG(k)')
      <symmetrize_potential_cubic>=  F   keep only symmetric part of potential (L=1,11,21,25,43,47). (former: 'potcubic')
   <symmetrize_potential_madelung>=  F   symmetrize potential in consistency to madelung potential (former: 'potsymm')
          <torque_operator_onlyMT>=  F   for torque operator: include only the part within the muffin tin (former: 'ONLYMT')
         <torque_operator_onlySph>=  F   for torque operator: include only the spherically symmetric part (former: 'ONLYSPH')
                         <use_BdG>=  F   use Bogoliubov-de-Gennes Formalism (former: 'useBdG')
            <use_Chebychev_solver>=  F   use the Chebychev solver (former: 'NEWSOSOL')
                     <use_cond_LB>=  F   perform calculation of conductance in Landauer-Büttiker formalism (former: 'CONDUCT')
                        <use_cont>=  F   no usage of embedding points. NEMB is set to 0. (former: 'CONT')
                <use_deci_onebulk>=  F   in case of decimation: use same bulk on right and left. Speeds up calculations. (former: 'ONEBULK')
                  <use_decimation>=  F   use Decimation technique for semi-infinite systems (former: 'DECIMATE')
                    <use_ewald_2d>=  F   use 2D ewald sum instead of 3D sum (Attention: does not work always!) (former: 'ewald2d')
                     <use_full_BZ>=  F   use full Brillouin zone, i.e. switch off symmetries for k-space integration (former: 'fullBZ')
                        <use_ldau>=  F   use LDA+U as exchange-correlation potential (former: 'LDA+U')
                       <use_lloyd>=  F   use Lloyds formula to correct finite angular momentum cutoff (former: 'LLOYD')
                        <use_qdos>=  F   writes out qdos files for band structure calculations. (former: 'qdos')
                     <use_readcpa>=  F   read cpa t-matrix from file (former: 'readcpa')
                <use_rigid_Efermi>=  F   keep the Fermi energy fixed during self-consistency (former: 'rigid-ef')
                    <use_semicore>=  F   use semicore contour (former: 'SEMICORE')
    <use_spherical_potential_only>=  F   keeping only spherical component of potential (former: 'Vspher')
               <use_virtual_atoms>=  F   add virtual atoms (former: 'VIRATOMS')
                 <write_BdG_tests>=  F   test options for Bogouliubov-deGennes (former: 'BdG_dev')
                       <write_DOS>=  F   write out DOS files in any case (also if npol!=0) (former: 'DOS')
                    <write_DOS_lm>=  F   write out DOS files with decomposition into l and m components (former: 'lmdos')
                <write_gmat_plain>=  F   write out Green function as plain text file (former: 'GPLAIN')
                <write_green_host>=  F   write green function of the host to file `green_host` (former: 'WRTGREEN')
                 <write_green_imp>=  F   write out impurity Green function to GMATLL_GES (former: 'GREENIMP')
              <write_complex_qdos>=  F   write complex qdos to file (former: 'compqdos')
       <write_cpa_projection_file>=  F   write CPA projectors to file (former: 'projfile')
                  <write_deci_pot>=  F   write decimation-potential file (former: 'deci-pot')
                 <write_deci_tmat>=  F   write t-matrix to file 'decifile' (former: 'deci-out')
             <write_density_ascii>=  F   write density rho2ns to file densitydn.ascii (former: 'den-asci')
               <write_energy_mesh>=  F   write out the energy mesh to file `emesh.scf` (former: 'EMESH')
     <write_generalized_potential>=  F   write potential in general format. Usually prepares for running the VORONOI program. (former: 'GENPOT')
                 <write_gmat_file>=  F   write GMAT to file (former: 'gmatfile')
                 <write_gref_file>=  F   write GREF to file (former: 'greffile')
                <write_gmat_ascii>=  F   write GMAT to formatted file `gmat.ascii` (former: 'gmatasci')
              <write_kkrimp_input>=  F   write out files for KKRimp-code (former: 'KKRFLEX')
             <write_kkrsusc_input>=  F   write out files for KKRsusc-code (former: 'KKRSUSC')
                 <write_kpts_file>=  F   write and read k-mesh to/from file `kpoints` (former: 'kptsfile')
           <write_lloyd_cdos_file>=  F   write Lloyd array to file  (former: 'wrtcdos')
          <write_lloyd_dgref_file>=  F   write Lloyd array to file  (former: 'wrtdgref')
          <write_lloyd_dtmat_file>=  F   write Lloyd array to file  (former: 'wrtdtmat')
                <write_lloyd_file>=  F   write several Lloyd-arrays to files (former: 'llyfiles')
           <write_lloyd_g0tr_file>=  F   write Lloyd array to file  (former: 'wrtgotr')
        <write_lloyd_tralpha_file>=  F   write Lloyd array to file  (former: 'wrttral')
             <write_madelung_file>=  F   write madelung summation to file 'abvmad.unformatted' instead of keeping it in memory (former: 'madelfil')
                <write_pkkr_input>=  F   write out files for Pkkprime-code (former: 'FERMIOUT')
            <write_pkkr_operators>=  F   for Fermi-surface output: calculate various operators in KKR basis. (former: 'OPERATOR')
           <write_potential_tests>=  F   write potential at different steps in main2 to different files (former: 'vintrasp' and 'vpotout')
                    <write_rho2ns>=  F   write array rho2ns into file out_rhoval (from main1c) and out_rhotot (from main2) (former: 'RHOVALTW' and 'RHOVALW')
                <write_rhoq_input>=  F   write out files needed for rhoq module (Quasiparticle interference) (former: 'rhoqtest')
                 <write_tmat_file>=  F   write t-matix to file (former: 'tmatfile')
               <write_tb_coupling>=  F   write couplings in tight-binging reference system to file `couplings.dat` (former: 'godfrin')
                  <calc_wronskian>=  F   calculate the wronskian relations of first and second kind for the wavefunctions (see PhD Bauer pp 48)
             <use_broyden_spinmix>=  F   use broyden spin mixing for noncollinear angles
            <write_angles_alliter>=  F   write out noncollinear angles for all iterations
         ABASIS         BBASIS         CBASIS
     1.00000000     1.00000000     1.00000000
--------------+--------------+--------------+----------------------------------
          ALAT =      4.64788894
 NSPIN 
   2
---+---------------------------------------------------------------------------
 Cell information <SHAPE>:
 INIPOL
   0
---+---+---+---+---+---+---+---+---+---+---------------------------------------
---+---------------------------------------------------------------------------
   INTERVX   INTERVY   INTERVZ
        10        10        10
---------+---------+---------+-------------------------------------------------
 Parameters used for the cluster calculation
 Clusters inside spheres with radius R =    2.51713609447900     
---+---------------------------------------------------------------------------
 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
---+---------------------------------------------------------------------------
 26.   0    0000   1   0   1  0.0000  -1    1  1.00000
---+---+-------+---+---+---+-------+---+---------------------------------------
---+---------------------------------------------------------------------------
 NSTEPS
  50
---+---------------------------------------------------------------------------
 I12="                                        "
 I13="potential                               "
 I40="                                        "
 I19="shapefun                                "
 I25="scoef                                   "
 lmax
   3
---+---------------------------------------------------------------------------
          EMIN        EMAX        TK
   -0.500000    1.000000 1000.000000
-----------+-----------+-----------+-------------------------------------------
   NPOL  NPNT1  NPNT2  NPNT3
      7      3     11      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
    0.030000   20.000000    0.008000
-----------+-----------+-----------+-------------------------------------------
      BRYMIX
    0.050000
-----------+-------------------------------------------------------------------
 external magnetic hfield     :         0.0000
 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   : (     3,     3)
                                        natyp  : (     1,     1)
                                        irm    : (   900,   900)
                                        nspin  : (     2,     2)



                    full potential calculation - cut off of non spherical potential
 >

                               representive atom no.  1 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
---+---+---+---+---+---+---+---+---+---+---------------------------------------
    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 =  4.64788894     2*PI/ALAT =  1.35183637

     Direct lattice cell vectors :

         normalised (ALAT)                     a.u.
         --------------------------------      --------------------------------
     a_1:  0.577350  0.577350  0.577350          2.683460  2.683460  2.683460
     a_2:  0.577350 -0.577350 -0.577350          2.683460 -2.683460 -2.683460
     a_3: -0.577350  0.577350 -0.577350         -2.683460  2.683460 -2.683460
         --------------------------------      --------------------------------
 
     Unit cell volume :  V =    0.76980036 (ALAT**3) =    77.29392026 (a.u.**3)

     WARNING : Unit cell volume inconsistent with the average WS-radius
               Unit cell volume        =   77.29392026
               NAEZ * WSRav^3 * 4*PI/3 =    0.00000000
               difference              =   77.29392026

     Reciprocal lattice cell vectors :

         normalised (2*PI/ALAT)                1/a.u.
         --------------------------------      --------------------------------
     b_1:  0.866025  0.866025  0.000000          1.170725  1.170725  0.000000
     b_2:  0.866025  0.000000 -0.866025          1.170725  0.000000 -1.170725
     b_3:  0.000000  0.866025 -0.866025          0.000000  1.170725 -1.170725
         --------------------------------      --------------------------------
 
     < 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 :            3817
 
===============================================================================
                       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 =    2.51713609447900       RCUTXY =    2.51713609447900     
 Spherical Clusters are created
 clsgen_tb: cluster size of site:           1 :          89
 clsgen_tb: Touching RMT of site:           1 :  0.500000000000000     
 Clusters from clsgen_tb:
CLSGEN_TB: Atom    1 Refpot    1 Rmtref 2.3000000 Vref 8.0000000 TB-cluster    1 Sites   89
 Coupling matrix:
   1 1
  Sub clsgen_tb  exiting <<<<<<<<<<<<<
 Dimension and Input Data CHECK
   ncell :            1           1
   nfun  :           15         289
 <#Fe26 POTENTIAL SPIN DOWN            exc: von Barth,Hedin         #serial: JuKKR_
 <#Fe26 POTENTIAL SPIN UP              exc: von Barth,Hedin         #serial: JuKKR_
Doing calculation with potential: MD5 (potential) = 3c2d83fa3ad6da012c581b0527b892fb
Doing calculation with shapefun: MD5 (shapefun) = 9213906e3c8d7c1fced3938d572162f1
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.409241 (Ry)
     E max =     0.409241 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3
 
 >>> SHAPE : IMAXSH(      878),NGSHD :    60000
===============================================================================
                  MADELUNG3D: setting bulk Madelung coefficients
===============================================================================
 
     < LATTICE3D > : generating direct/reciprocal lattice vectors

          R max = 32.53522 (a.u.)
          G max = 13.98484 (1/a.u.)

                         vectors  shells  max. R 
                         ------------------------------
          Direct  lattice   1893      51   32.53522
          Recipr. lattice   3559      67   13.95079
                         ------------------------------

     < 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  1.2990
                2       20    7    7    7  1.2990
                3       10    5    5    5  1.2990
                4        4    3    3    3  1.2990
        -----------------------------------

     <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:          12          12           1
==================================================
    MPI parallelization: use   12 ranks
    create processor array of size (nat x ne)   1 x  12
    nranks_at:    12, nranks_ie:    1
                N_E
         <--------------->
       ^ ( | | | | | | | )
       | ( | | | | | | | )
  N_at | ( | | | | | | | )
       | ( | | | | | | | )
       v ( | | | | | | | )
