 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110120834
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 8:34
               Ne        
          TOT 10.99897421
      ITERATION   1 charge neutrality in unit cell =    -0.001026
                new E FERMI   0.6884035345  DOS(E_F) =     5.577995
      ITERATION   1 average rms-error : v+ + v- =  7.8819D-03
TOTAL ENERGY in ryd. :            -3304.89858892

Iteration finished on 2023/11/10 at 12: 8:35
               Ne        
          TOT 10.99810342
      ITERATION   2 charge neutrality in unit cell =    -0.001897
                new E FERMI   0.6887423034  DOS(E_F) =     5.598449
      ITERATION   2 average rms-error : v+ + v- =  7.4946D-03
TOTAL ENERGY in ryd. :            -3304.89857426

Iteration finished on 2023/11/10 at 12: 8:37
               Ne        
          TOT 10.97175908
      ITERATION   3 charge neutrality in unit cell =    -0.028241
                new E FERMI   0.6933038931  DOS(E_F) =     6.191025
      ITERATION   3 average rms-error : v+ + v- =  3.7268D-04
TOTAL ENERGY in ryd. :            -3304.89818484

Iteration finished on 2023/11/10 at 12: 8:39
               Ne        
          TOT 10.98545844
      ITERATION   4 charge neutrality in unit cell =    -0.014542
                new E FERMI   0.6957832717  DOS(E_F) =     5.865002
      ITERATION   4 average rms-error : v+ + v- =  5.7431D-04
TOTAL ENERGY in ryd. :            -3304.89834700

Iteration finished on 2023/11/10 at 12: 8:41
               Ne        
          TOT 10.98969234
      ITERATION   5 charge neutrality in unit cell =    -0.010308
                new E FERMI   0.6975669153  DOS(E_F) =     5.778989
      ITERATION   5 average rms-error : v+ + v- =  6.6143D-04
TOTAL ENERGY in ryd. :            -3304.89842183

Iteration finished on 2023/11/10 at 12: 8:43
               Ne        
          TOT 10.99527346
      ITERATION   6 charge neutrality in unit cell =    -0.004727
                new E FERMI   0.6984045686  DOS(E_F) =     5.642598
      ITERATION   6 average rms-error : v+ + v- =  3.4398D-04
TOTAL ENERGY in ryd. :            -3304.89849900

Iteration finished on 2023/11/10 at 12: 8:45
               Ne        
          TOT 10.99771699
      ITERATION   7 charge neutrality in unit cell =    -0.002283
                new E FERMI   0.6988136863  DOS(E_F) =     5.580335
      ITERATION   7 average rms-error : v+ + v- =  2.4817D-04
TOTAL ENERGY in ryd. :            -3304.89852781

Iteration finished on 2023/11/10 at 12: 8:46
               Ne        
          TOT 10.99943157
      ITERATION   8 charge neutrality in unit cell =    -0.000568
                new E FERMI   0.6989164280  DOS(E_F) =     5.532650
      ITERATION   8 average rms-error : v+ + v- =  5.7791D-05
TOTAL ENERGY in ryd. :            -3304.89854652

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8:48
 -------------------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---------------------
