 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110120756
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 7:56
               Ne        
          TOT 10.99689442
      ITERATION   1 charge neutrality in unit cell =    -0.003106
                new E FERMI   0.6813704696  DOS(E_F) =     5.650764
      ITERATION   1 average rms-error : v+ + v- =  1.2976D-02
TOTAL ENERGY in ryd. :            -3304.89859344

Iteration finished on 2023/11/10 at 12: 7:58
               Ne        
          TOT 10.99699004
      ITERATION   2 charge neutrality in unit cell =    -0.003010
                new E FERMI   0.6819035064  DOS(E_F) =     5.646822
      ITERATION   2 average rms-error : v+ + v- =  1.2585D-02
TOTAL ENERGY in ryd. :            -3304.89859248

Iteration finished on 2023/11/10 at 12: 8: 0
               Ne        
          TOT 10.99708264
      ITERATION   3 charge neutrality in unit cell =    -0.002917
                new E FERMI   0.6824204940  DOS(E_F) =     5.642998
      ITERATION   3 average rms-error : v+ + v- =  1.2206D-02
TOTAL ENERGY in ryd. :            -3304.89859150

Iteration finished on 2023/11/10 at 12: 8: 2
               Ne        
          TOT 10.99717233
      ITERATION   4 charge neutrality in unit cell =    -0.002828
                new E FERMI   0.6829219174  DOS(E_F) =     5.639289
      ITERATION   4 average rms-error : v+ + v- =  1.1838D-02
TOTAL ENERGY in ryd. :            -3304.89859051

Iteration finished on 2023/11/10 at 12: 8: 4
               Ne        
          TOT 10.99725920
      ITERATION   5 charge neutrality in unit cell =    -0.002741
                new E FERMI   0.6834082469  DOS(E_F) =     5.635689
      ITERATION   5 average rms-error : v+ + v- =  1.1481D-02
TOTAL ENERGY in ryd. :            -3304.89858952

Iteration finished on 2023/11/10 at 12: 8: 6
               Ne        
          TOT 10.99734334
      ITERATION   6 charge neutrality in unit cell =    -0.002657
                new E FERMI   0.6838799381  DOS(E_F) =     5.632197
      ITERATION   6 average rms-error : v+ + v- =  1.1135D-02
TOTAL ENERGY in ryd. :            -3304.89858853

Iteration finished on 2023/11/10 at 12: 8: 7
               Ne        
          TOT 10.99742485
      ITERATION   7 charge neutrality in unit cell =    -0.002575
                new E FERMI   0.6843374328  DOS(E_F) =     5.628808
      ITERATION   7 average rms-error : v+ + v- =  1.0800D-02
TOTAL ENERGY in ryd. :            -3304.89858753

Iteration finished on 2023/11/10 at 12: 8: 9
               Ne        
          TOT 10.99750381
      ITERATION   8 charge neutrality in unit cell =    -0.002496
                new E FERMI   0.6847811593  DOS(E_F) =     5.625520
      ITERATION   8 average rms-error : v+ + v- =  1.0474D-02
TOTAL ENERGY in ryd. :            -3304.89858654

Iteration finished on 2023/11/10 at 12: 8:11
               Ne        
          TOT 10.99758030
      ITERATION   9 charge neutrality in unit cell =    -0.002420
                new E FERMI   0.6852115328  DOS(E_F) =     5.622329
      ITERATION   9 average rms-error : v+ + v- =  1.0158D-02
TOTAL ENERGY in ryd. :            -3304.89858555

Iteration finished on 2023/11/10 at 12: 8:13
               Ne        
          TOT 10.99765440
      ITERATION  10 charge neutrality in unit cell =    -0.002346
                new E FERMI   0.6856289558  DOS(E_F) =     5.619233
      ITERATION  10 average rms-error : v+ + v- =  9.8521D-03
TOTAL ENERGY in ryd. :            -3304.89858457

Iteration finished on 2023/11/10 at 12: 8:15
               Ne        
          TOT 10.99772620
      ITERATION  11 charge neutrality in unit cell =    -0.002274
                new E FERMI   0.6860338185  DOS(E_F) =     5.616229
      ITERATION  11 average rms-error : v+ + v- =  9.5551D-03
TOTAL ENERGY in ryd. :            -3304.89858360

Iteration finished on 2023/11/10 at 12: 8:16
               Ne        
          TOT 10.99779576
      ITERATION  12 charge neutrality in unit cell =    -0.002204
                new E FERMI   0.6864264994  DOS(E_F) =     5.613314
      ITERATION  12 average rms-error : v+ + v- =  9.2671D-03
TOTAL ENERGY in ryd. :            -3304.89858265

Iteration finished on 2023/11/10 at 12: 8:18
               Ne        
          TOT 10.99786316
      ITERATION  13 charge neutrality in unit cell =    -0.002137
                new E FERMI   0.6868073653  DOS(E_F) =     5.610485
      ITERATION  13 average rms-error : v+ + v- =  8.9877D-03
TOTAL ENERGY in ryd. :            -3304.89858170

Iteration finished on 2023/11/10 at 12: 8:20
               Ne        
          TOT 10.99792846
      ITERATION  14 charge neutrality in unit cell =    -0.002072
                new E FERMI   0.6871767722  DOS(E_F) =     5.607741
      ITERATION  14 average rms-error : v+ + v- =  8.7168D-03
TOTAL ENERGY in ryd. :            -3304.89858077

Iteration finished on 2023/11/10 at 12: 8:22
               Ne        
          TOT 10.99799174
      ITERATION  15 charge neutrality in unit cell =    -0.002008
                new E FERMI   0.6875350649  DOS(E_F) =     5.605077
      ITERATION  15 average rms-error : v+ + v- =  8.4540D-03
TOTAL ENERGY in ryd. :            -3304.89857986

Iteration finished on 2023/11/10 at 12: 8:24
               Ne        
          TOT 10.99805306
      ITERATION  16 charge neutrality in unit cell =    -0.001947
                new E FERMI   0.6878825779  DOS(E_F) =     5.602492
      ITERATION  16 average rms-error : v+ + v- =  8.1992D-03
TOTAL ENERGY in ryd. :            -3304.89857896

Iteration finished on 2023/11/10 at 12: 8:26
               Ne        
          TOT 10.99811248
      ITERATION  17 charge neutrality in unit cell =    -0.001888
                new E FERMI   0.6882196359  DOS(E_F) =     5.599984
      ITERATION  17 average rms-error : v+ + v- =  7.9520D-03
TOTAL ENERGY in ryd. :            -3304.89857809

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8:27
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1676 allocations and 1749 deallocations, remaining memory(B):-33523230
 Memory occupation peak: 13526 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
