 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110095624
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at  9:56:24
               Ne        
          TOT 10.99898363
      ITERATION   1 charge neutrality in unit cell =    -0.001016
                new E FERMI   0.6271160587  DOS(E_F) =     6.005256
      ITERATION   1 average rms-error : v+ + v- =  7.8788D-03
TOTAL ENERGY in ryd. :            -3304.89746092

Iteration finished on 2023/11/10 at  9:56:26
               Ne        
          TOT 10.99806850
      ITERATION   2 charge neutrality in unit cell =    -0.001931
                new E FERMI   0.6274364780  DOS(E_F) =     6.028025
      ITERATION   2 average rms-error : v+ + v- =  7.4927D-03
TOTAL ENERGY in ryd. :            -3304.89744269

Iteration finished on 2023/11/10 at  9:56:28
               Ne        
          TOT 10.96988625
      ITERATION   3 charge neutrality in unit cell =    -0.030114
                new E FERMI   0.6319368509  DOS(E_F) =     6.691390
      ITERATION   3 average rms-error : v+ + v- =  4.4320D-04
TOTAL ENERGY in ryd. :            -3304.89697735

Iteration finished on 2023/11/10 at  9:56:30
               Ne        
          TOT 10.98550351
      ITERATION   4 charge neutrality in unit cell =    -0.014496
                new E FERMI   0.6342348054  DOS(E_F) =     6.308433
      ITERATION   4 average rms-error : v+ + v- =  6.0740D-04
TOTAL ENERGY in ryd. :            -3304.89715613

Iteration finished on 2023/11/10 at  9:56:31
               Ne        
          TOT 10.98958670
      ITERATION   5 charge neutrality in unit cell =    -0.010413
                new E FERMI   0.6359087323  DOS(E_F) =     6.220884
      ITERATION   5 average rms-error : v+ + v- =  7.0122D-04
TOTAL ENERGY in ryd. :            -3304.89722778

Iteration finished on 2023/11/10 at  9:56:33
               Ne        
          TOT 10.99568573
      ITERATION   6 charge neutrality in unit cell =    -0.004314
                new E FERMI   0.6366206858  DOS(E_F) =     6.059760
      ITERATION   6 average rms-error : v+ + v- =  2.5672D-04
TOTAL ENERGY in ryd. :            -3304.89731453

Iteration finished on 2023/11/10 at  9:56:35
               Ne        
          TOT 10.99765014
      ITERATION   7 charge neutrality in unit cell =    -0.002350
                new E FERMI   0.6370118219  DOS(E_F) =     6.007794
      ITERATION   7 average rms-error : v+ + v- =  3.2173D-04
TOTAL ENERGY in ryd. :            -3304.89734031

Iteration finished on 2023/11/10 at  9:56:37
               Ne        
          TOT 10.99964625
      ITERATION   8 charge neutrality in unit cell =    -0.000354
                new E FERMI   0.6370712883  DOS(E_F) =     5.948668
      ITERATION   8 average rms-error : v+ + v- =  5.7732D-05
TOTAL ENERGY in ryd. :            -3304.89736357

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at  9:56:39
 -------------------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---------------------
