 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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 - 2018

  Code version: v3.1-131-g02ea1f7e
  Compile options: intel  
  serial number for files: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210526
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/ 2/20 at 21: 5:26
               Ne        
          TOT 10.99903277
      ITERATION   1 charge neutrality in unit cell =    -0.000967
                new E FERMI   0.8270366508  DOS(E_F) =     4.845958
      ITERATION   1 average rms-error : v+ + v- =  7.8983D-03
TOTAL ENERGY in ryd. :            -3304.88875550

Iteration finished on 2020/ 2/20 at 21: 5:27
               Ne        
          TOT 10.99824950
      ITERATION   2 charge neutrality in unit cell =    -0.001750
                new E FERMI   0.8273966508  DOS(E_F) =     4.862498
      ITERATION   2 average rms-error : v+ + v- =  7.5091D-03
TOTAL ENERGY in ryd. :            -3304.88874855

Iteration finished on 2020/ 2/20 at 21: 5:27
               Ne        
          TOT 10.97470854
      ITERATION   3 charge neutrality in unit cell =    -0.025291
                new E FERMI   0.8321714375  DOS(E_F) =     5.296878
      ITERATION   3 average rms-error : v+ + v- =  3.4002D-04
TOTAL ENERGY in ryd. :            -3304.88854734

Iteration finished on 2020/ 2/20 at 21: 5:28
               Ne        
          TOT 10.98621032
      ITERATION   4 charge neutrality in unit cell =    -0.013790
                new E FERMI   0.8348860427  DOS(E_F) =     5.079812
      ITERATION   4 average rms-error : v+ + v- =  4.4527D-04
TOTAL ENERGY in ryd. :            -3304.88866554

Iteration finished on 2020/ 2/20 at 21: 5:29
               Ne        
          TOT 10.99062400
      ITERATION   5 charge neutrality in unit cell =    -0.009376
                new E FERMI   0.8367587792  DOS(E_F) =     5.006579
      ITERATION   5 average rms-error : v+ + v- =  6.4613D-04
TOTAL ENERGY in ryd. :            -3304.88873577

Iteration finished on 2020/ 2/20 at 21: 5:30
               Ne        
          TOT 10.99507880
      ITERATION   6 charge neutrality in unit cell =    -0.004921
                new E FERMI   0.8377598049  DOS(E_F) =     4.916159
      ITERATION   6 average rms-error : v+ + v- =  6.4234D-04
TOTAL ENERGY in ryd. :            -3304.88878650

Iteration finished on 2020/ 2/20 at 21: 5:31
               Ne        
          TOT 10.99826570
      ITERATION   7 charge neutrality in unit cell =    -0.001734
                new E FERMI   0.8381180768  DOS(E_F) =     4.840728
      ITERATION   7 average rms-error : v+ + v- =  1.4451D-04
TOTAL ENERGY in ryd. :            -3304.88882380

Iteration finished on 2020/ 2/20 at 21: 5:32
               Ne        
          TOT 10.99928061
      ITERATION   8 charge neutrality in unit cell =    -0.000719
                new E FERMI   0.8382674657  DOS(E_F) =     4.815564
      ITERATION   8 average rms-error : v+ + v- =  1.7941D-05
TOTAL ENERGY in ryd. :            -3304.88883392

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2020/ 2/20 at 21: 5:33
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 864 allocations and 965 deallocations, remaining memory(B):-36211214
 Memory occupation peak: 10901 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
