 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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 10.99718981
      ITERATION   1 charge neutrality in unit cell =    -0.002810
                new E FERMI   0.6131069680  DOS(E_F) =     6.188569
      ITERATION   1 average rms-error : v+ + v- =  1.1453D-02
TOTAL ENERGY in ryd. :            -3304.89652121

Iteration finished on 2023/11/10 at 12: 8:18
               Ne        
          TOT 10.99727540
      ITERATION   2 charge neutrality in unit cell =    -0.002725
                new E FERMI   0.6135475188  DOS(E_F) =     6.184524
      ITERATION   2 average rms-error : v+ + v- =  1.1109D-02
TOTAL ENERGY in ryd. :            -3304.89651801

Iteration finished on 2023/11/10 at 12: 8:20
               Ne        
          TOT 10.99735835
      ITERATION   3 charge neutrality in unit cell =    -0.002642
                new E FERMI   0.6139749290  DOS(E_F) =     6.180598
      ITERATION   3 average rms-error : v+ + v- =  1.0775D-02
TOTAL ENERGY in ryd. :            -3304.89651486

Iteration finished on 2023/11/10 at 12: 8:22
               Ne        
          TOT 10.99743873
      ITERATION   4 charge neutrality in unit cell =    -0.002561
                new E FERMI   0.6143895889  DOS(E_F) =     6.176789
      ITERATION   4 average rms-error : v+ + v- =  1.0451D-02
TOTAL ENERGY in ryd. :            -3304.89651178

Iteration finished on 2023/11/10 at 12: 8:24
               Ne        
          TOT 10.99751664
      ITERATION   5 charge neutrality in unit cell =    -0.002483
                new E FERMI   0.6147918775  DOS(E_F) =     6.173092
      ITERATION   5 average rms-error : v+ + v- =  1.0138D-02
TOTAL ENERGY in ryd. :            -3304.89650876

Iteration finished on 2023/11/10 at 12: 8:26
               Ne        
          TOT 10.99759214
      ITERATION   6 charge neutrality in unit cell =    -0.002408
                new E FERMI   0.6151821622  DOS(E_F) =     6.169505
      ITERATION   6 average rms-error : v+ + v- =  9.8331D-03
TOTAL ENERGY in ryd. :            -3304.89650580

Iteration finished on 2023/11/10 at 12: 8:28
               Ne        
          TOT 10.99766531
      ITERATION   7 charge neutrality in unit cell =    -0.002335
                new E FERMI   0.6155607999  DOS(E_F) =     6.166024
      ITERATION   7 average rms-error : v+ + v- =  9.5377D-03
TOTAL ENERGY in ryd. :            -3304.89650291

Iteration finished on 2023/11/10 at 12: 8:29
               Ne        
          TOT 10.99773623
      ITERATION   8 charge neutrality in unit cell =    -0.002264
                new E FERMI   0.6159281367  DOS(E_F) =     6.162646
      ITERATION   8 average rms-error : v+ + v- =  9.2512D-03
TOTAL ENERGY in ryd. :            -3304.89650009

Iteration finished on 2023/11/10 at 12: 8:31
               Ne        
          TOT 10.99780498
      ITERATION   9 charge neutrality in unit cell =    -0.002195
                new E FERMI   0.6162845085  DOS(E_F) =     6.159368
      ITERATION   9 average rms-error : v+ + v- =  8.9733D-03
TOTAL ENERGY in ryd. :            -3304.89649733

Iteration finished on 2023/11/10 at 12: 8:33
               Ne        
          TOT 10.99787160
      ITERATION  10 charge neutrality in unit cell =    -0.002128
                new E FERMI   0.6166302411  DOS(E_F) =     6.156188
      ITERATION  10 average rms-error : v+ + v- =  8.7038D-03
TOTAL ENERGY in ryd. :            -3304.89649464

Iteration finished on 2023/11/10 at 12: 8:35
               Ne        
          TOT 10.99793619
      ITERATION  11 charge neutrality in unit cell =    -0.002064
                new E FERMI   0.6169656510  DOS(E_F) =     6.153101
      ITERATION  11 average rms-error : v+ + v- =  8.4423D-03
TOTAL ENERGY in ryd. :            -3304.89649202

Iteration finished on 2023/11/10 at 12: 8:37
               Ne        
          TOT 10.99799879
      ITERATION  12 charge neutrality in unit cell =    -0.002001
                new E FERMI   0.6172910450  DOS(E_F) =     6.150106
      ITERATION  12 average rms-error : v+ + v- =  8.1887D-03
TOTAL ENERGY in ryd. :            -3304.89648946

Iteration finished on 2023/11/10 at 12: 8:39
               Ne        
          TOT 10.99805948
      ITERATION  13 charge neutrality in unit cell =    -0.001941
                new E FERMI   0.6176067209  DOS(E_F) =     6.147200
      ITERATION  13 average rms-error : v+ + v- =  7.9426D-03
TOTAL ENERGY in ryd. :            -3304.89648697

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8:40
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1316 allocations and 1401 deallocations, remaining memory(B):-34717886
 Memory occupation peak: 12360 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
