 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110120810
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 8:10
               Ne        
          TOT 10.99708159
      ITERATION   1 charge neutrality in unit cell =    -0.002918
                new E FERMI   0.6431623365  DOS(E_F) =     5.926616
      ITERATION   1 average rms-error : v+ + v- =  1.2054D-02
TOTAL ENERGY in ryd. :            -3304.89826307

Iteration finished on 2023/11/10 at 12: 8:12
               Ne        
          TOT 10.99717098
      ITERATION   2 charge neutrality in unit cell =    -0.002829
                new E FERMI   0.6436399988  DOS(E_F) =     5.922642
      ITERATION   2 average rms-error : v+ + v- =  1.1691D-02
TOTAL ENERGY in ryd. :            -3304.89826062

Iteration finished on 2023/11/10 at 12: 8:13
               Ne        
          TOT 10.99725757
      ITERATION   3 charge neutrality in unit cell =    -0.002742
                new E FERMI   0.6441033420  DOS(E_F) =     5.918788
      ITERATION   3 average rms-error : v+ + v- =  1.1340D-02
TOTAL ENERGY in ryd. :            -3304.89825821

Iteration finished on 2023/11/10 at 12: 8:15
               Ne        
          TOT 10.99734146
      ITERATION   4 charge neutrality in unit cell =    -0.002659
                new E FERMI   0.6445527952  DOS(E_F) =     5.915048
      ITERATION   4 average rms-error : v+ + v- =  1.0998D-02
TOTAL ENERGY in ryd. :            -3304.89825583

Iteration finished on 2023/11/10 at 12: 8:17
               Ne        
          TOT 10.99742274
      ITERATION   5 charge neutrality in unit cell =    -0.002577
                new E FERMI   0.6449887747  DOS(E_F) =     5.911420
      ITERATION   5 average rms-error : v+ + v- =  1.0667D-02
TOTAL ENERGY in ryd. :            -3304.89825348

Iteration finished on 2023/11/10 at 12: 8:19
               Ne        
          TOT 10.99750149
      ITERATION   6 charge neutrality in unit cell =    -0.002499
                new E FERMI   0.6454116841  DOS(E_F) =     5.907900
      ITERATION   6 average rms-error : v+ + v- =  1.0346D-02
TOTAL ENERGY in ryd. :            -3304.89825118

Iteration finished on 2023/11/10 at 12: 8:21
               Ne        
          TOT 10.99757780
      ITERATION   7 charge neutrality in unit cell =    -0.002422
                new E FERMI   0.6458219147  DOS(E_F) =     5.904484
      ITERATION   7 average rms-error : v+ + v- =  1.0035D-02
TOTAL ENERGY in ryd. :            -3304.89824893

Iteration finished on 2023/11/10 at 12: 8:22
               Ne        
          TOT 10.99765174
      ITERATION   8 charge neutrality in unit cell =    -0.002348
                new E FERMI   0.6462198465  DOS(E_F) =     5.901171
      ITERATION   8 average rms-error : v+ + v- =  9.7332D-03
TOTAL ENERGY in ryd. :            -3304.89824671

Iteration finished on 2023/11/10 at 12: 8:24
               Ne        
          TOT 10.99772338
      ITERATION   9 charge neutrality in unit cell =    -0.002277
                new E FERMI   0.6466058475  DOS(E_F) =     5.897956
      ITERATION   9 average rms-error : v+ + v- =  9.4403D-03
TOTAL ENERGY in ryd. :            -3304.89824454

Iteration finished on 2023/11/10 at 12: 8:26
               Ne        
          TOT 10.99779281
      ITERATION  10 charge neutrality in unit cell =    -0.002207
                new E FERMI   0.6469802751  DOS(E_F) =     5.894837
      ITERATION  10 average rms-error : v+ + v- =  9.1562D-03
TOTAL ENERGY in ryd. :            -3304.89824242

Iteration finished on 2023/11/10 at 12: 8:28
               Ne        
          TOT 10.99786009
      ITERATION  11 charge neutrality in unit cell =    -0.002140
                new E FERMI   0.6473434758  DOS(E_F) =     5.891811
      ITERATION  11 average rms-error : v+ + v- =  8.8806D-03
TOTAL ENERGY in ryd. :            -3304.89824034

Iteration finished on 2023/11/10 at 12: 8:30
               Ne        
          TOT 10.99792529
      ITERATION  12 charge neutrality in unit cell =    -0.002075
                new E FERMI   0.6476957857  DOS(E_F) =     5.888875
      ITERATION  12 average rms-error : v+ + v- =  8.6133D-03
TOTAL ENERGY in ryd. :            -3304.89823831

Iteration finished on 2023/11/10 at 12: 8:32
               Ne        
          TOT 10.99798848
      ITERATION  13 charge neutrality in unit cell =    -0.002012
                new E FERMI   0.6480375307  DOS(E_F) =     5.886026
      ITERATION  13 average rms-error : v+ + v- =  8.3541D-03
TOTAL ENERGY in ryd. :            -3304.89823633

Iteration finished on 2023/11/10 at 12: 8:33
               Ne        
          TOT 10.99804972
      ITERATION  14 charge neutrality in unit cell =    -0.001950
                new E FERMI   0.6483690273  DOS(E_F) =     5.883262
      ITERATION  14 average rms-error : v+ + v- =  8.1027D-03
TOTAL ENERGY in ryd. :            -3304.89823440

Iteration finished on 2023/11/10 at 12: 8:35
               Ne        
          TOT 10.99810907
      ITERATION  15 charge neutrality in unit cell =    -0.001891
                new E FERMI   0.6486905821  DOS(E_F) =     5.880581
      ITERATION  15 average rms-error : v+ + v- =  7.8588D-03
TOTAL ENERGY in ryd. :            -3304.89823251

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8:37
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1496 allocations and 1575 deallocations, remaining memory(B):-34120558
 Memory occupation peak: 12943 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
