 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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 - 2018

  Code version: v3.1-1679-g1fae947
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1679-g1fae947_intel_20201217202450

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

 Number of OpenMP threads used:    1

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

 Number of MPI ranks used:   48

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

 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/12/17 at 20:24:50
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49850864  5.49850864    0.0000
          TOT  5.49850864  5.49850864    0.0000
          TOT  5.49850864  5.49850864    0.0000
          TOT  5.49850864  5.49850864    0.0000
      ITERATION   1 charge neutrality in unit cell =    -0.011931
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6234814214  DOS(E_F) =     4.517080
      ITERATION   1 average rms-error : v+ + v- =  1.0147D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50458527

Iteration finished on 2020/12/17 at 20:24:52
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49858384  5.49858384    0.0000
          TOT  5.49858384  5.49858384    0.0000
          TOT  5.49858384  5.49858384    0.0000
          TOT  5.49858384  5.49858384    0.0000
      ITERATION   2 charge neutrality in unit cell =    -0.011329
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6241087968  DOS(E_F) =     4.514543
      ITERATION   2 average rms-error : v+ + v- =  9.6386D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50456418

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2020/12/17 at 20:24:53
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 206 allocations and 325 deallocations, remaining memory(B):-48200606
 Memory occupation peak: 28487 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
