 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20200220210010
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/ 2/20 at 21: 0:10
               Ne        
          TOT 10.99288465
      ITERATION   1 charge neutrality in unit cell =    -0.007115
                new E FERMI   0.6004380260  DOS(E_F) =     6.262117
      ITERATION   1 average rms-error : v+ + v- =  2.8716D-02
TOTAL ENERGY in ryd. :            -3304.89757966

Iteration finished on 2020/ 2/20 at 21: 0:11
               Ne        
          TOT 10.99311080
      ITERATION   2 charge neutrality in unit cell =    -0.006889
                new E FERMI   0.6015398812  DOS(E_F) =     6.252368
      ITERATION   2 average rms-error : v+ + v- =  2.7852D-02
TOTAL ENERGY in ryd. :            -3304.89757938

Iteration finished on 2020/ 2/20 at 21: 0:12
               Ne        
          TOT 10.99332909
      ITERATION   3 charge neutrality in unit cell =    -0.006671
                new E FERMI   0.6026084360  DOS(E_F) =     6.242924
      ITERATION   3 average rms-error : v+ + v- =  2.7015D-02
TOTAL ENERGY in ryd. :            -3304.89757859

Iteration finished on 2020/ 2/20 at 21: 0:13
               Ne        
          TOT 10.99353988
      ITERATION   4 charge neutrality in unit cell =    -0.006460
                new E FERMI   0.6036447443  DOS(E_F) =     6.233777
      ITERATION   4 average rms-error : v+ + v- =  2.6202D-02
TOTAL ENERGY in ryd. :            -3304.89757737

Iteration finished on 2020/ 2/20 at 21: 0:13
               Ne        
          TOT 10.99374349
      ITERATION   5 charge neutrality in unit cell =    -0.006257
                new E FERMI   0.6046498200  DOS(E_F) =     6.224914
      ITERATION   5 average rms-error : v+ + v- =  2.5415D-02
TOTAL ENERGY in ryd. :            -3304.89757574

Iteration finished on 2020/ 2/20 at 21: 0:14
               Ne        
          TOT 10.99394021
      ITERATION   6 charge neutrality in unit cell =    -0.006060
                new E FERMI   0.6056246389  DOS(E_F) =     6.216327
      ITERATION   6 average rms-error : v+ + v- =  2.4651D-02
TOTAL ENERGY in ryd. :            -3304.89757376

Iteration finished on 2020/ 2/20 at 21: 0:15
               Ne        
          TOT 10.99413032
      ITERATION   7 charge neutrality in unit cell =    -0.005870
                new E FERMI   0.6065701411  DOS(E_F) =     6.208005
      ITERATION   7 average rms-error : v+ + v- =  2.3910D-02
TOTAL ENERGY in ryd. :            -3304.89757148

Iteration finished on 2020/ 2/20 at 21: 0:15
               Ne        
          TOT 10.99431408
      ITERATION   8 charge neutrality in unit cell =    -0.005686
                new E FERMI   0.6074872332  DOS(E_F) =     6.199939
      ITERATION   8 average rms-error : v+ + v- =  2.3191D-02
TOTAL ENERGY in ryd. :            -3304.89756891

Iteration finished on 2020/ 2/20 at 21: 0:16
               Ne        
          TOT 10.99449176
      ITERATION   9 charge neutrality in unit cell =    -0.005508
                new E FERMI   0.6083767899  DOS(E_F) =     6.192122
      ITERATION   9 average rms-error : v+ + v- =  2.2494D-02
TOTAL ENERGY in ryd. :            -3304.89756612

Iteration finished on 2020/ 2/20 at 21: 0:17
               Ne        
          TOT 10.99466357
      ITERATION  10 charge neutrality in unit cell =    -0.005336
                new E FERMI   0.6092396559  DOS(E_F) =     6.184544
      ITERATION  10 average rms-error : v+ + v- =  2.1818D-02
TOTAL ENERGY in ryd. :            -3304.89756311

Iteration finished on 2020/ 2/20 at 21: 0:17
               Ne        
          TOT 10.99482974
      ITERATION  11 charge neutrality in unit cell =    -0.005170
                new E FERMI   0.6100766467  DOS(E_F) =     6.177197
      ITERATION  11 average rms-error : v+ + v- =  2.1163D-02
TOTAL ENERGY in ryd. :            -3304.89755993

Iteration finished on 2020/ 2/20 at 21: 0:18
               Ne        
          TOT 10.99499049
      ITERATION  12 charge neutrality in unit cell =    -0.005010
                new E FERMI   0.6108885511  DOS(E_F) =     6.170075
      ITERATION  12 average rms-error : v+ + v- =  2.0527D-02
TOTAL ENERGY in ryd. :            -3304.89755659

Iteration finished on 2020/ 2/20 at 21: 0:19
               Ne        
          TOT 10.99514601
      ITERATION  13 charge neutrality in unit cell =    -0.004854
                new E FERMI   0.6116761312  DOS(E_F) =     6.163169
      ITERATION  13 average rms-error : v+ + v- =  1.9910D-02
TOTAL ENERGY in ryd. :            -3304.89755312

Iteration finished on 2020/ 2/20 at 21: 0:19
               Ne        
          TOT 10.99529650
      ITERATION  14 charge neutrality in unit cell =    -0.004704
                new E FERMI   0.6124401247  DOS(E_F) =     6.156472
      ITERATION  14 average rms-error : v+ + v- =  1.9312D-02
TOTAL ENERGY in ryd. :            -3304.89754955

Iteration finished on 2020/ 2/20 at 21: 0:20
               Ne        
          TOT 10.99544213
      ITERATION  15 charge neutrality in unit cell =    -0.004558
                new E FERMI   0.6131812450  DOS(E_F) =     6.149979
      ITERATION  15 average rms-error : v+ + v- =  1.8731D-02
TOTAL ENERGY in ryd. :            -3304.89754589

Iteration finished on 2020/ 2/20 at 21: 0:21
               Ne        
          TOT 10.99558307
      ITERATION  16 charge neutrality in unit cell =    -0.004417
                new E FERMI   0.6139001829  DOS(E_F) =     6.143681
      ITERATION  16 average rms-error : v+ + v- =  1.8168D-02
TOTAL ENERGY in ryd. :            -3304.89754217

Iteration finished on 2020/ 2/20 at 21: 0:21
               Ne        
          TOT 10.99571951
      ITERATION  17 charge neutrality in unit cell =    -0.004280
                new E FERMI   0.6145976070  DOS(E_F) =     6.137574
      ITERATION  17 average rms-error : v+ + v- =  1.7622D-02
TOTAL ENERGY in ryd. :            -3304.89753839

Iteration finished on 2020/ 2/20 at 21: 0:22
               Ne        
          TOT 10.99585158
      ITERATION  18 charge neutrality in unit cell =    -0.004148
                new E FERMI   0.6152741651  DOS(E_F) =     6.131651
      ITERATION  18 average rms-error : v+ + v- =  1.7093D-02
TOTAL ENERGY in ryd. :            -3304.89753457

Iteration finished on 2020/ 2/20 at 21: 0:23
               Ne        
          TOT 10.99597945
      ITERATION  19 charge neutrality in unit cell =    -0.004021
                new E FERMI   0.6159304845  DOS(E_F) =     6.125906
      ITERATION  19 average rms-error : v+ + v- =  1.6579D-02
TOTAL ENERGY in ryd. :            -3304.89753073

Iteration finished on 2020/ 2/20 at 21: 0:24
               Ne        
          TOT 10.99610325
      ITERATION  20 charge neutrality in unit cell =    -0.003897
                new E FERMI   0.6165671729  DOS(E_F) =     6.120334
      ITERATION  20 average rms-error : v+ + v- =  1.6081D-02
TOTAL ENERGY in ryd. :            -3304.89752688

Iteration finished on 2020/ 2/20 at 21: 0:25
               Ne        
          TOT 10.99622314
      ITERATION  21 charge neutrality in unit cell =    -0.003777
                new E FERMI   0.6171848193  DOS(E_F) =     6.114929
      ITERATION  21 average rms-error : v+ + v- =  1.5598D-02
TOTAL ENERGY in ryd. :            -3304.89752302

Iteration finished on 2020/ 2/20 at 21: 0:26
               Ne        
          TOT 10.99633923
      ITERATION  22 charge neutrality in unit cell =    -0.003661
                new E FERMI   0.6177839945  DOS(E_F) =     6.109686
      ITERATION  22 average rms-error : v+ + v- =  1.5129D-02
TOTAL ENERGY in ryd. :            -3304.89751917

Iteration finished on 2020/ 2/20 at 21: 0:26
               Ne        
          TOT 10.99645166
      ITERATION  23 charge neutrality in unit cell =    -0.003548
                new E FERMI   0.6183652518  DOS(E_F) =     6.104601
      ITERATION  23 average rms-error : v+ + v- =  1.4674D-02
TOTAL ENERGY in ryd. :            -3304.89751534

Iteration finished on 2020/ 2/20 at 21: 0:27
               Ne        
          TOT 10.99656055
      ITERATION  24 charge neutrality in unit cell =    -0.003439
                new E FERMI   0.6189291275  DOS(E_F) =     6.099667
      ITERATION  24 average rms-error : v+ + v- =  1.4233D-02
TOTAL ENERGY in ryd. :            -3304.89751154

Iteration finished on 2020/ 2/20 at 21: 0:28
               Ne        
          TOT 10.99666601
      ITERATION  25 charge neutrality in unit cell =    -0.003334
                new E FERMI   0.6194761415  DOS(E_F) =     6.094881
      ITERATION  25 average rms-error : v+ + v- =  1.3805D-02
TOTAL ENERGY in ryd. :            -3304.89750777

Iteration finished on 2020/ 2/20 at 21: 0:28
               Ne        
          TOT 10.99676817
      ITERATION  26 charge neutrality in unit cell =    -0.003232
                new E FERMI   0.6200067982  DOS(E_F) =     6.090239
      ITERATION  26 average rms-error : v+ + v- =  1.3390D-02
TOTAL ENERGY in ryd. :            -3304.89750403

Iteration finished on 2020/ 2/20 at 21: 0:29
               Ne        
          TOT 10.99686714
      ITERATION  27 charge neutrality in unit cell =    -0.003133
                new E FERMI   0.6205215863  DOS(E_F) =     6.085735
      ITERATION  27 average rms-error : v+ + v- =  1.2988D-02
TOTAL ENERGY in ryd. :            -3304.89750034

Iteration finished on 2020/ 2/20 at 21: 0:30
               Ne        
          TOT 10.99696300
      ITERATION  28 charge neutrality in unit cell =    -0.003037
                new E FERMI   0.6210209801  DOS(E_F) =     6.081365
      ITERATION  28 average rms-error : v+ + v- =  1.2597D-02
TOTAL ENERGY in ryd. :            -3304.89749670

Iteration finished on 2020/ 2/20 at 21: 0:30
               Ne        
          TOT 10.99705588
      ITERATION  29 charge neutrality in unit cell =    -0.002944
                new E FERMI   0.6215054393  DOS(E_F) =     6.077127
      ITERATION  29 average rms-error : v+ + v- =  1.2219D-02
TOTAL ENERGY in ryd. :            -3304.89749310

Iteration finished on 2020/ 2/20 at 21: 0:31
               Ne        
          TOT 10.99714586
      ITERATION  30 charge neutrality in unit cell =    -0.002854
                new E FERMI   0.6219754100  DOS(E_F) =     6.073014
      ITERATION  30 average rms-error : v+ + v- =  1.1851D-02
TOTAL ENERGY in ryd. :            -3304.89748957

Iteration finished on 2020/ 2/20 at 21: 0:32
               Ne        
          TOT 10.99723304
      ITERATION  31 charge neutrality in unit cell =    -0.002767
                new E FERMI   0.6224313246  DOS(E_F) =     6.069024
      ITERATION  31 average rms-error : v+ + v- =  1.1495D-02
TOTAL ENERGY in ryd. :            -3304.89748609

Iteration finished on 2020/ 2/20 at 21: 0:32
               Ne        
          TOT 10.99731751
      ITERATION  32 charge neutrality in unit cell =    -0.002682
                new E FERMI   0.6228736029  DOS(E_F) =     6.065153
      ITERATION  32 average rms-error : v+ + v- =  1.1150D-02
TOTAL ENERGY in ryd. :            -3304.89748267

Iteration finished on 2020/ 2/20 at 21: 0:33
               Ne        
          TOT 10.99739936
      ITERATION  33 charge neutrality in unit cell =    -0.002601
                new E FERMI   0.6233026517  DOS(E_F) =     6.061398
      ITERATION  33 average rms-error : v+ + v- =  1.0814D-02
TOTAL ENERGY in ryd. :            -3304.89747932

Iteration finished on 2020/ 2/20 at 21: 0:34
               Ne        
          TOT 10.99747868
      ITERATION  34 charge neutrality in unit cell =    -0.002521
                new E FERMI   0.6237188659  DOS(E_F) =     6.057754
      ITERATION  34 average rms-error : v+ + v- =  1.0489D-02
TOTAL ENERGY in ryd. :            -3304.89747604

Iteration finished on 2020/ 2/20 at 21: 0:35
               Ne        
          TOT 10.99755553
      ITERATION  35 charge neutrality in unit cell =    -0.002444
                new E FERMI   0.6241226285  DOS(E_F) =     6.054220
      ITERATION  35 average rms-error : v+ + v- =  1.0174D-02
TOTAL ENERGY in ryd. :            -3304.89747282

Iteration finished on 2020/ 2/20 at 21: 0:35
               Ne        
          TOT 10.99763001
      ITERATION  36 charge neutrality in unit cell =    -0.002370
                new E FERMI   0.6245143111  DOS(E_F) =     6.050790
      ITERATION  36 average rms-error : v+ + v- =  9.8679D-03
TOTAL ENERGY in ryd. :            -3304.89746967

Iteration finished on 2020/ 2/20 at 21: 0:36
               Ne        
          TOT 10.99770219
      ITERATION  37 charge neutrality in unit cell =    -0.002298
                new E FERMI   0.6248942740  DOS(E_F) =     6.047462
      ITERATION  37 average rms-error : v+ + v- =  9.5711D-03
TOTAL ENERGY in ryd. :            -3304.89746658

Iteration finished on 2020/ 2/20 at 21: 0:37
               Ne        
          TOT 10.99777214
      ITERATION  38 charge neutrality in unit cell =    -0.002228
                new E FERMI   0.6252628671  DOS(E_F) =     6.044234
      ITERATION  38 average rms-error : v+ + v- =  9.2833D-03
TOTAL ENERGY in ryd. :            -3304.89746357

Iteration finished on 2020/ 2/20 at 21: 0:37
               Ne        
          TOT 10.99783993
      ITERATION  39 charge neutrality in unit cell =    -0.002160
                new E FERMI   0.6256204295  DOS(E_F) =     6.041102
      ITERATION  39 average rms-error : v+ + v- =  9.0041D-03
TOTAL ENERGY in ryd. :            -3304.89746063

Iteration finished on 2020/ 2/20 at 21: 0:38
               Ne        
          TOT 10.99790563
      ITERATION  40 charge neutrality in unit cell =    -0.002094
                new E FERMI   0.6259672904  DOS(E_F) =     6.038063
      ITERATION  40 average rms-error : v+ + v- =  8.7334D-03
TOTAL ENERGY in ryd. :            -3304.89745776

Iteration finished on 2020/ 2/20 at 21: 0:38
               Ne        
          TOT 10.99796931
      ITERATION  41 charge neutrality in unit cell =    -0.002031
                new E FERMI   0.6263037692  DOS(E_F) =     6.035115
      ITERATION  41 average rms-error : v+ + v- =  8.4707D-03
TOTAL ENERGY in ryd. :            -3304.89745495

Iteration finished on 2020/ 2/20 at 21: 0:39
               Ne        
          TOT 10.99803103
      ITERATION  42 charge neutrality in unit cell =    -0.001969
                new E FERMI   0.6266301757  DOS(E_F) =     6.032254
      ITERATION  42 average rms-error : v+ + v- =  8.2160D-03
TOTAL ENERGY in ryd. :            -3304.89745222

Iteration finished on 2020/ 2/20 at 21: 0:40
               Ne        
          TOT 10.99809086
      ITERATION  43 charge neutrality in unit cell =    -0.001909
                new E FERMI   0.6269468104  DOS(E_F) =     6.029479
      ITERATION  43 average rms-error : v+ + v- =  7.9688D-03
TOTAL ENERGY in ryd. :            -3304.89744956

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2020/ 2/20 at 21: 0:40
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 4014 allocations and 4010 deallocations, remaining memory(B):-25757974
 Memory occupation peak: 21110 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
