 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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: v3.1-1953-ga8f14635
  Compile options: gnu  
  serial number for files: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120851
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 8:51
               Ne        
          TOT 10.99900657
      ITERATION   1 charge neutrality in unit cell =    -0.000993
                new E FERMI   0.5893318180  DOS(E_F) =     6.383542
      ITERATION   1 average rms-error : v+ + v- =  7.6973D-03
TOTAL ENERGY in ryd. :            -3304.89363003

Iteration finished on 2023/11/10 at 12: 8:53
               Ne        
          TOT 10.99804193
      ITERATION   2 charge neutrality in unit cell =    -0.001958
                new E FERMI   0.5896373501  DOS(E_F) =     6.408722
      ITERATION   2 average rms-error : v+ + v- =  7.3223D-03
TOTAL ENERGY in ryd. :            -3304.89361116

Iteration finished on 2023/11/10 at 12: 8:55
               Ne        
          TOT 10.96785271
      ITERATION   3 charge neutrality in unit cell =    -0.032147
                new E FERMI   0.5941510816  DOS(E_F) =     7.122110
      ITERATION   3 average rms-error : v+ + v- =  5.6496D-04
TOTAL ENERGY in ryd. :            -3304.89314997

Iteration finished on 2023/11/10 at 12: 8:56
               Ne        
          TOT 10.98578283
      ITERATION   4 charge neutrality in unit cell =    -0.014217
                new E FERMI   0.5962765244  DOS(E_F) =     6.689039
      ITERATION   4 average rms-error : v+ + v- =  6.9346D-04
TOTAL ENERGY in ryd. :            -3304.89332617

Iteration finished on 2023/11/10 at 12: 8:58
               Ne        
          TOT 10.98987107
      ITERATION   5 charge neutrality in unit cell =    -0.010129
                new E FERMI   0.5978111612  DOS(E_F) =     6.600215
      ITERATION   5 average rms-error : v+ + v- =  6.1898D-04
TOTAL ENERGY in ryd. :            -3304.89339117

Iteration finished on 2023/11/10 at 12: 9: 0
               Ne        
          TOT 10.99595725
      ITERATION   6 charge neutrality in unit cell =    -0.004043
                new E FERMI   0.5984397123  DOS(E_F) =     6.431858
      ITERATION   6 average rms-error : v+ + v- =  2.2794D-04
TOTAL ENERGY in ryd. :            -3304.89347523

Iteration finished on 2023/11/10 at 12: 9: 2
               Ne        
          TOT 10.99759983
      ITERATION   7 charge neutrality in unit cell =    -0.002400
                new E FERMI   0.5988154734  DOS(E_F) =     6.387489
      ITERATION   7 average rms-error : v+ + v- =  3.9639D-04
TOTAL ENERGY in ryd. :            -3304.89349897

Iteration finished on 2023/11/10 at 12: 9: 4
               Ne        
          TOT 10.99988937
      ITERATION   8 charge neutrality in unit cell =    -0.000111
                new E FERMI   0.5988329903  DOS(E_F) =     6.315354
      ITERATION   8 average rms-error : v+ + v- =  5.9082D-05
TOTAL ENERGY in ryd. :            -3304.89352568

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 9: 6
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 866 allocations and 966 deallocations, remaining memory(B):-36211206
 Memory occupation peak: 10901 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
