iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! Most output written to output.myrank.txt files !!!
 !!! please check these files as well               !!!
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
     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_20220628084513

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

 Number of OpenMP threads used:    1

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

 Number of MPI ranks used:   12

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

 Automatically overwriting nprincd with            5
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2022/ 6/28 at  8:46:56
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00024157  0.00024157    0.0000
          TOT  0.12082192  0.12082192    0.0000
          TOT  5.38045986  5.38045986    0.0000
          TOT  5.49240676  5.49240676    0.0000
          TOT  5.49655038  5.49655038    0.0000
          TOT  5.49689420  5.49689420    0.0000
          TOT  5.50013572  5.50013572    0.0000
          TOT  5.49685974  5.49685974    0.0000
          TOT  5.49651664  5.49651664    0.0000
          TOT  5.49239887  5.49239887    0.0000
          TOT  5.38045998  5.38045998    0.0000
          TOT  0.12082128  0.12082128    0.0000
          TOT  0.00024157  0.00024157    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   1 charge neutrality in unit cell =    -0.050376
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5786595970  DOS(E_F) =     2.736960
      ITERATION   1 average rms-error : v+ + v- =  7.3558D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14068874

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2022/ 6/28 at  8:47:16
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 246 allocations and 368 deallocations, remaining memory(B):-92037222
 Memory occupation peak: 96224 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
