 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110095642
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at  9:56:43
               Ne        
          TOT 10.97074659
      ITERATION   1 charge neutrality in unit cell =    -0.029253
                new E FERMI   0.6427804680  DOS(E_F) =     5.123925
      ITERATION   1 average rms-error : v+ + v- =  4.4655D-03
TOTAL ENERGY in ryd. :            -3304.87769008

Iteration finished on 2023/11/10 at  9:56:46
               Ne        
          TOT 10.99968446
      ITERATION   2 charge neutrality in unit cell =    -0.000316
                new E FERMI   0.6428420259  DOS(E_F) =     5.125921
      ITERATION   2 average rms-error : v+ + v- =  3.9477D-03
TOTAL ENERGY in ryd. :            -3304.87759058

Iteration finished on 2023/11/10 at  9:56:50
               Ne        
          TOT 11.02247600
      ITERATION   3 charge neutrality in unit cell =     0.022476
                new E FERMI   0.6383063818  DOS(E_F) =     4.955415
      ITERATION   3 average rms-error : v+ + v- =  2.9955D-03
TOTAL ENERGY in ryd. :            -3304.87753535

Iteration finished on 2023/11/10 at  9:56:53
               Ne        
          TOT 10.97979663
      ITERATION   4 charge neutrality in unit cell =    -0.020203
                new E FERMI   0.6422494303  DOS(E_F) =     5.123795
      ITERATION   4 average rms-error : v+ + v- =  3.3860D-03
TOTAL ENERGY in ryd. :            -3304.87766017

Iteration finished on 2023/11/10 at  9:56:57
               Ne        
          TOT 11.00837285
      ITERATION   5 charge neutrality in unit cell =     0.008373
                new E FERMI   0.6405979715  DOS(E_F) =     5.069972
      ITERATION   5 average rms-error : v+ + v- =  7.7475D-04
TOTAL ENERGY in ryd. :            -3304.87761814

Iteration finished on 2023/11/10 at  9:57: 1
               Ne        
          TOT 10.99992898
      ITERATION   6 charge neutrality in unit cell =    -0.000071
                new E FERMI   0.6406119077  DOS(E_F) =     5.096126
      ITERATION   6 average rms-error : v+ + v- =  8.1756D-04
TOTAL ENERGY in ryd. :            -3304.87760969

Iteration finished on 2023/11/10 at  9:57: 4
               Ne        
          TOT 11.00334069
      ITERATION   7 charge neutrality in unit cell =     0.003341
                new E FERMI   0.6399541349  DOS(E_F) =     5.078789
      ITERATION   7 average rms-error : v+ + v- =  1.4584D-04
TOTAL ENERGY in ryd. :            -3304.87759426

Iteration finished on 2023/11/10 at  9:57: 8
               Ne        
          TOT 11.00032532
      ITERATION   8 charge neutrality in unit cell =     0.000325
                new E FERMI   0.6398901673  DOS(E_F) =     5.085680
      ITERATION   8 average rms-error : v+ + v- =  2.2902D-04
TOTAL ENERGY in ryd. :            -3304.87759045

Iteration finished on 2023/11/10 at  9:57:11
               Ne        
          TOT 10.99941741
      ITERATION   9 charge neutrality in unit cell =    -0.000583
                new E FERMI   0.6400046456  DOS(E_F) =     5.089103
      ITERATION   9 average rms-error : v+ + v- =  6.3595D-05
TOTAL ENERGY in ryd. :            -3304.87759461

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at  9:57:15
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1604 allocations and 1701 deallocations, remaining memory(B):-35912542
 Memory occupation peak: 11193 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
