 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110120816
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 8:17
               Ne        
          TOT 10.99731034
      ITERATION   1 charge neutrality in unit cell =    -0.002690
                new E FERMI   0.5853297882  DOS(E_F) =     6.448104
      ITERATION   1 average rms-error : v+ + v- =  1.0895D-02
TOTAL ENERGY in ryd. :            -3304.89365688

Iteration finished on 2023/11/10 at 12: 8:18
               Ne        
          TOT 10.99739180
      ITERATION   2 charge neutrality in unit cell =    -0.002608
                new E FERMI   0.5857345305  DOS(E_F) =     6.444089
      ITERATION   2 average rms-error : v+ + v- =  1.0568D-02
TOTAL ENERGY in ryd. :            -3304.89365298

Iteration finished on 2023/11/10 at 12: 8:20
               Ne        
          TOT 10.99747077
      ITERATION   3 charge neutrality in unit cell =    -0.002529
                new E FERMI   0.5861272556  DOS(E_F) =     6.440193
      ITERATION   3 average rms-error : v+ + v- =  1.0251D-02
TOTAL ENERGY in ryd. :            -3304.89364917

Iteration finished on 2023/11/10 at 12: 8:22
               Ne        
          TOT 10.99754733
      ITERATION   4 charge neutrality in unit cell =    -0.002453
                new E FERMI   0.5865083179  DOS(E_F) =     6.436410
      ITERATION   4 average rms-error : v+ + v- =  9.9439D-03
TOTAL ENERGY in ryd. :            -3304.89364544

Iteration finished on 2023/11/10 at 12: 8:24
               Ne        
          TOT 10.99762154
      ITERATION   5 charge neutrality in unit cell =    -0.002378
                new E FERMI   0.5868780613  DOS(E_F) =     6.432739
      ITERATION   5 average rms-error : v+ + v- =  9.6458D-03
TOTAL ENERGY in ryd. :            -3304.89364179

Iteration finished on 2023/11/10 at 12: 8:26
               Ne        
          TOT 10.99769348
      ITERATION   6 charge neutrality in unit cell =    -0.002307
                new E FERMI   0.5872368200  DOS(E_F) =     6.429176
      ITERATION   6 average rms-error : v+ + v- =  9.3565D-03
TOTAL ENERGY in ryd. :            -3304.89363824

Iteration finished on 2023/11/10 at 12: 8:28
               Ne        
          TOT 10.99776322
      ITERATION   7 charge neutrality in unit cell =    -0.002237
                new E FERMI   0.5875849180  DOS(E_F) =     6.425717
      ITERATION   7 average rms-error : v+ + v- =  9.0760D-03
TOTAL ENERGY in ryd. :            -3304.89363476

Iteration finished on 2023/11/10 at 12: 8:29
               Ne        
          TOT 10.99783083
      ITERATION   8 charge neutrality in unit cell =    -0.002169
                new E FERMI   0.5879226700  DOS(E_F) =     6.422360
      ITERATION   8 average rms-error : v+ + v- =  8.8038D-03
TOTAL ENERGY in ryd. :            -3304.89363138

Iteration finished on 2023/11/10 at 12: 8:31
               Ne        
          TOT 10.99789639
      ITERATION   9 charge neutrality in unit cell =    -0.002104
                new E FERMI   0.5882503815  DOS(E_F) =     6.419102
      ITERATION   9 average rms-error : v+ + v- =  8.5397D-03
TOTAL ENERGY in ryd. :            -3304.89362808

Iteration finished on 2023/11/10 at 12: 8:33
               Ne        
          TOT 10.99795994
      ITERATION  10 charge neutrality in unit cell =    -0.002040
                new E FERMI   0.5885683490  DOS(E_F) =     6.415940
      ITERATION  10 average rms-error : v+ + v- =  8.2836D-03
TOTAL ENERGY in ryd. :            -3304.89362487

Iteration finished on 2023/11/10 at 12: 8:35
               Ne        
          TOT 10.99802156
      ITERATION  11 charge neutrality in unit cell =    -0.001978
                new E FERMI   0.5888768604  DOS(E_F) =     6.412872
      ITERATION  11 average rms-error : v+ + v- =  8.0351D-03
TOTAL ENERGY in ryd. :            -3304.89362174

Iteration finished on 2023/11/10 at 12: 8:37
               Ne        
          TOT 10.99808130
      ITERATION  12 charge neutrality in unit cell =    -0.001919
                new E FERMI   0.5891761950  DOS(E_F) =     6.409893
      ITERATION  12 average rms-error : v+ + v- =  7.7941D-03
TOTAL ENERGY in ryd. :            -3304.89361869

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8:39
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1226 allocations and 1314 deallocations, remaining memory(B):-35016550
 Memory occupation peak: 12068 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
