 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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 10.99897310
      ITERATION   1 charge neutrality in unit cell =    -0.001027
                new E FERMI   0.6177744644  DOS(E_F) =     6.121840
      ITERATION   1 average rms-error : v+ + v- =  7.8533D-03
TOTAL ENERGY in ryd. :            -3304.89649843

Iteration finished on 2023/11/10 at 12: 8:53
               Ne        
          TOT 10.99803330
      ITERATION   2 charge neutrality in unit cell =    -0.001967
                new E FERMI   0.6180944747  DOS(E_F) =     6.145745
      ITERATION   2 average rms-error : v+ + v- =  7.4693D-03
TOTAL ENERGY in ryd. :            -3304.89648038

Iteration finished on 2023/11/10 at 12: 8:55
               Ne        
          TOT 10.96879314
      ITERATION   3 charge neutrality in unit cell =    -0.031207
                new E FERMI   0.6226584614  DOS(E_F) =     6.837631
      ITERATION   3 average rms-error : v+ + v- =  4.8627D-04
TOTAL ENERGY in ryd. :            -3304.89602336

Iteration finished on 2023/11/10 at 12: 8:57
               Ne        
          TOT 10.98534846
      ITERATION   4 charge neutrality in unit cell =    -0.014652
                new E FERMI   0.6249361529  DOS(E_F) =     6.432627
      ITERATION   4 average rms-error : v+ + v- =  6.3688D-04
TOTAL ENERGY in ryd. :            -3304.89620228

Iteration finished on 2023/11/10 at 12: 8:59
               Ne        
          TOT 10.98953316
      ITERATION   5 charge neutrality in unit cell =    -0.010467
                new E FERMI   0.6265866207  DOS(E_F) =     6.341740
      ITERATION   5 average rms-error : v+ + v- =  6.7689D-04
TOTAL ENERGY in ryd. :            -3304.89627244

Iteration finished on 2023/11/10 at 12: 9: 1
               Ne        
          TOT 10.99569144
      ITERATION   6 charge neutrality in unit cell =    -0.004309
                new E FERMI   0.6272842748  DOS(E_F) =     6.175789
      ITERATION   6 average rms-error : v+ + v- =  2.4763D-04
TOTAL ENERGY in ryd. :            -3304.89635823

Iteration finished on 2023/11/10 at 12: 9: 2
               Ne        
          TOT 10.99759071
      ITERATION   7 charge neutrality in unit cell =    -0.002409
                new E FERMI   0.6276776442  DOS(E_F) =     6.124759
      ITERATION   7 average rms-error : v+ + v- =  3.4618D-04
TOTAL ENERGY in ryd. :            -3304.89638385

Iteration finished on 2023/11/10 at 12: 9: 4
               Ne        
          TOT 10.99971795
      ITERATION   8 charge neutrality in unit cell =    -0.000282
                new E FERMI   0.6277241867  DOS(E_F) =     6.059978
      ITERATION   8 average rms-error : v+ + v- =  6.9982D-05
TOTAL ENERGY in ryd. :            -3304.89640842

                 ++++++ 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---------------------
