 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110120843
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 8:43
               Ne        
          TOT 10.99898372
      ITERATION   1 charge neutrality in unit cell =    -0.001016
                new E FERMI   0.6488640905  DOS(E_F) =     5.857234
      ITERATION   1 average rms-error : v+ + v- =  7.7786D-03
TOTAL ENERGY in ryd. :            -3304.89824361

Iteration finished on 2023/11/10 at 12: 8:45
               Ne        
          TOT 10.99809295
      ITERATION   2 charge neutrality in unit cell =    -0.001907
                new E FERMI   0.6491884702  DOS(E_F) =     5.879055
      ITERATION   2 average rms-error : v+ + v- =  7.3970D-03
TOTAL ENERGY in ryd. :            -3304.89822700

Iteration finished on 2023/11/10 at 12: 8:47
               Ne        
          TOT 10.97080318
      ITERATION   3 charge neutrality in unit cell =    -0.029197
                new E FERMI   0.6536694990  DOS(E_F) =     6.515651
      ITERATION   3 average rms-error : v+ + v- =  4.1021D-04
TOTAL ENERGY in ryd. :            -3304.89779586

Iteration finished on 2023/11/10 at 12: 8:49
               Ne        
          TOT 10.98556841
      ITERATION   4 charge neutrality in unit cell =    -0.014432
                new E FERMI   0.6560142821  DOS(E_F) =     6.154766
      ITERATION   4 average rms-error : v+ + v- =  5.9018D-04
TOTAL ENERGY in ryd. :            -3304.89796743

Iteration finished on 2023/11/10 at 12: 8:50
               Ne        
          TOT 10.98969657
      ITERATION   5 charge neutrality in unit cell =    -0.010303
                new E FERMI   0.6577125703  DOS(E_F) =     6.066952
      ITERATION   5 average rms-error : v+ + v- =  6.7274D-04
TOTAL ENERGY in ryd. :            -3304.89804007

Iteration finished on 2023/11/10 at 12: 8:52
               Ne        
          TOT 10.99557724
      ITERATION   6 charge neutrality in unit cell =    -0.004423
                new E FERMI   0.6584603252  DOS(E_F) =     5.914724
      ITERATION   6 average rms-error : v+ + v- =  2.6284D-04
TOTAL ENERGY in ryd. :            -3304.89812317

Iteration finished on 2023/11/10 at 12: 8:54
               Ne        
          TOT 10.99764522
      ITERATION   7 charge neutrality in unit cell =    -0.002355
                new E FERMI   0.6588621228  DOS(E_F) =     5.860614
      ITERATION   7 average rms-error : v+ + v- =  2.9490D-04
TOTAL ENERGY in ryd. :            -3304.89814897

Iteration finished on 2023/11/10 at 12: 8:56
               Ne        
          TOT 10.99951786
      ITERATION   8 charge neutrality in unit cell =    -0.000482
                new E FERMI   0.6589451613  DOS(E_F) =     5.806246
      ITERATION   8 average rms-error : v+ + v- =  4.5698D-05
TOTAL ENERGY in ryd. :            -3304.89817029

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8:58
 -------------------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---------------------
