 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20201217203118

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

 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 20:31:19
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49995952  5.49995952    0.0000
          TOT  5.49995952  5.49995952    0.0000
          TOT  5.49995952  5.49995952    0.0000
          TOT  5.49995952  5.49995952    0.0000
      ITERATION   1 charge neutrality in unit cell =    -0.000324
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6242329286  DOS(E_F) =     4.482040
      ITERATION   1 average rms-error : v+ + v- =  9.6197D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50460287

Iteration finished on 2020/12/17 at 20:31:20
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49977568  5.49977568    0.0000
          TOT  5.49977568  5.49977568    0.0000
          TOT  5.49977568  5.49977568    0.0000
          TOT  5.49977568  5.49977568    0.0000
      ITERATION   2 charge neutrality in unit cell =    -0.001795
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6243329286  DOS(E_F) =     4.486336
      ITERATION   2 average rms-error : v+ + v- =  9.5265D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50459235

Iteration finished on 2020/12/17 at 20:31:21
               Ne spin dn  Ne spin up    m_spin
          TOT  5.47964732  5.47964732    0.0000
          TOT  5.47964732  5.47964732    0.0000
          TOT  5.47964732  5.47964732    0.0000
          TOT  5.47964732  5.47964732    0.0000
      ITERATION   3 charge neutrality in unit cell =    -0.162821
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6323074533  DOS(E_F) =     5.104423
      ITERATION   3 average rms-error : v+ + v- =  8.0235D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50476744

Iteration finished on 2020/12/17 at 20:31:22
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49347728  5.49347728    0.0000
          TOT  5.49347728  5.49347728    0.0000
          TOT  5.49347728  5.49347728    0.0000
          TOT  5.49347728  5.49347728    0.0000
      ITERATION   4 charge neutrality in unit cell =    -0.052182
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6351422199  DOS(E_F) =     4.601942
      ITERATION   4 average rms-error : v+ + v- =  5.5430D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50394918

Iteration finished on 2020/12/17 at 20:31:23
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49758806  5.49758806    0.0000
          TOT  5.49758806  5.49758806    0.0000
          TOT  5.49758806  5.49758806    0.0000
          TOT  5.49758806  5.49758806    0.0000
      ITERATION   5 charge neutrality in unit cell =    -0.019295
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6362078446  DOS(E_F) =     4.526804
      ITERATION   5 average rms-error : v+ + v- =  5.3207D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50408345

Iteration finished on 2020/12/17 at 20:31:24
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49910607  5.49910607    0.0000
          TOT  5.49910607  5.49910607    0.0000
          TOT  5.49910607  5.49910607    0.0000
          TOT  5.49910607  5.49910607    0.0000
      ITERATION   6 charge neutrality in unit cell =    -0.007151
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6366055600  DOS(E_F) =     4.495328
      ITERATION   6 average rms-error : v+ + v- =  9.2862D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50415184

Iteration finished on 2020/12/17 at 20:31:25
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50051686  5.50051686    0.0000
          TOT  5.50051686  5.50051686    0.0000
          TOT  5.50051686  5.50051686    0.0000
          TOT  5.50051686  5.50051686    0.0000
      ITERATION   7 charge neutrality in unit cell =     0.004135
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6363736750  DOS(E_F) =     4.457863
      ITERATION   7 average rms-error : v+ + v- =  4.1162D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50425569

Iteration finished on 2020/12/17 at 20:31:26
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50006296  5.50006296    0.0000
          TOT  5.50006296  5.50006296    0.0000
          TOT  5.50006296  5.50006296    0.0000
          TOT  5.50006296  5.50006296    0.0000
      ITERATION   8 charge neutrality in unit cell =     0.000504
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6363454985  DOS(E_F) =     4.469097
      ITERATION   8 average rms-error : v+ + v- =  4.2361D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50424082

Iteration finished on 2020/12/17 at 20:31:27
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50067093  5.50067093    0.0000
          TOT  5.50067093  5.50067093    0.0000
          TOT  5.50067093  5.50067093    0.0000
          TOT  5.50067093  5.50067093    0.0000
      ITERATION   9 charge neutrality in unit cell =     0.005367
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360439860  DOS(E_F) =     4.450459
      ITERATION   9 average rms-error : v+ + v- =  5.5581D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50420622

Iteration finished on 2020/12/17 at 20:31:28
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50016725  5.50016725    0.0000
          TOT  5.50016725  5.50016725    0.0000
          TOT  5.50016725  5.50016725    0.0000
          TOT  5.50016725  5.50016725    0.0000
      ITERATION  10 charge neutrality in unit cell =     0.001338
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6359690282  DOS(E_F) =     4.462513
      ITERATION  10 average rms-error : v+ + v- =  1.0438D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418192

Iteration finished on 2020/12/17 at 20:31:30
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49988771  5.49988771    0.0000
          TOT  5.49988771  5.49988771    0.0000
          TOT  5.49988771  5.49988771    0.0000
          TOT  5.49988771  5.49988771    0.0000
      ITERATION  11 charge neutrality in unit cell =    -0.000898
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360192687  DOS(E_F) =     4.470047
      ITERATION  11 average rms-error : v+ + v- =  6.3879D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418390

Iteration finished on 2020/12/17 at 20:31:31
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49996862  5.49996862    0.0000
          TOT  5.49996862  5.49996862    0.0000
          TOT  5.49996862  5.49996862    0.0000
          TOT  5.49996862  5.49996862    0.0000
      ITERATION  12 charge neutrality in unit cell =    -0.000251
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360333131  DOS(E_F) =     4.468169
      ITERATION  12 average rms-error : v+ + v- =  4.2987D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418774

Iteration finished on 2020/12/17 at 20:31:32
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49999940  5.49999940    0.0000
          TOT  5.49999940  5.49999940    0.0000
          TOT  5.49999940  5.49999940    0.0000
          TOT  5.49999940  5.49999940    0.0000
      ITERATION  13 charge neutrality in unit cell =    -0.000005
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360335808  DOS(E_F) =     4.467401
      ITERATION  13 average rms-error : v+ + v- =  1.4798D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418840

Iteration finished on 2020/12/17 at 20:31:33
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50000058  5.50000058    0.0000
          TOT  5.50000058  5.50000058    0.0000
          TOT  5.50000058  5.50000058    0.0000
          TOT  5.50000058  5.50000058    0.0000
      ITERATION  14 charge neutrality in unit cell =     0.000005
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360333223  DOS(E_F) =     4.467368
      ITERATION  14 average rms-error : v+ + v- =  9.8020D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418840

Iteration finished on 2020/12/17 at 20:31:34
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50000115  5.50000115    0.0000
          TOT  5.50000115  5.50000115    0.0000
          TOT  5.50000115  5.50000115    0.0000
          TOT  5.50000115  5.50000115    0.0000
      ITERATION  15 charge neutrality in unit cell =     0.000009
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360328091  DOS(E_F) =     4.467349
      ITERATION  15 average rms-error : v+ + v- =  2.2436D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418832

Iteration finished on 2020/12/17 at 20:31:35
               Ne spin dn  Ne spin up    m_spin
          TOT  5.50000049  5.50000049    0.0000
          TOT  5.50000049  5.50000049    0.0000
          TOT  5.50000049  5.50000049    0.0000
          TOT  5.50000049  5.50000049    0.0000
      ITERATION  16 charge neutrality in unit cell =     0.000004
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6360325884  DOS(E_F) =     4.467363
      ITERATION  16 average rms-error : v+ + v- =  8.3997D-09
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50418828

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2020/12/17 at 20:31:36
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 640 allocations and 717 deallocations, remaining memory(B):-31212334
 Memory occupation peak: 45077 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
