 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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: v3.1-1679-g1fae947
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1679-g1fae947_intel_20201217202052

*******************************************************************************

 Number of OpenMP threads used:    1

*******************************************************************************

 Number of MPI ranks used:   48

*******************************************************************************

 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/12/17 at 20:20:52
               Ne spin dn  Ne spin up    m_spin
          TOT  5.43884408  5.43884408    0.0000
          TOT  5.43884408  5.43884408    0.0000
          TOT  5.43884408  5.43884408    0.0000
          TOT  5.43884408  5.43884408    0.0000
      ITERATION   1 charge neutrality in unit cell =    -0.489247
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4338042426  DOS(E_F) =     4.979467
      ITERATION   1 average rms-error : v+ + v- =  1.7647D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.29465906

Iteration finished on 2020/12/17 at 20:20:54
               Ne spin dn  Ne spin up    m_spin
          TOT  5.45563564  5.45563564    0.0000
          TOT  5.45563564  5.45563564    0.0000
          TOT  5.45563564  5.45563564    0.0000
          TOT  5.45563564  5.45563564    0.0000
      ITERATION   2 charge neutrality in unit cell =    -0.354915
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4515076670  DOS(E_F) =     5.011953
      ITERATION   2 average rms-error : v+ + v- =  1.5758D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.37641570

Iteration finished on 2020/12/17 at 20:20:55
               Ne spin dn  Ne spin up    m_spin
          TOT  5.46182460  5.46182460    0.0000
          TOT  5.46182460  5.46182460    0.0000
          TOT  5.46182460  5.46182460    0.0000
          TOT  5.46182460  5.46182460    0.0000
      ITERATION   3 charge neutrality in unit cell =    -0.305403
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4661658908  DOS(E_F) =     5.208735
      ITERATION   3 average rms-error : v+ + v- =  1.4260D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.42500741

Iteration finished on 2020/12/17 at 20:20:56
               Ne spin dn  Ne spin up    m_spin
          TOT  5.46637588  5.46637588    0.0000
          TOT  5.46637588  5.46637588    0.0000
          TOT  5.46637588  5.46637588    0.0000
          TOT  5.46637588  5.46637588    0.0000
      ITERATION   4 charge neutrality in unit cell =    -0.268993
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4786570620  DOS(E_F) =     5.383661
      ITERATION   4 average rms-error : v+ + v- =  1.3029D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.45438782

Iteration finished on 2020/12/17 at 20:20:57
               Ne spin dn  Ne spin up    m_spin
          TOT  5.47020450  5.47020450    0.0000
          TOT  5.47020450  5.47020450    0.0000
          TOT  5.47020450  5.47020450    0.0000
          TOT  5.47020450  5.47020450    0.0000
      ITERATION   5 charge neutrality in unit cell =    -0.238364
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4895052525  DOS(E_F) =     5.493174
      ITERATION   5 average rms-error : v+ + v- =  1.2001D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.47221571

Iteration finished on 2020/12/17 at 20:20:58
               Ne spin dn  Ne spin up    m_spin
          TOT  5.47350285  5.47350285    0.0000
          TOT  5.47350285  5.47350285    0.0000
          TOT  5.47350285  5.47350285    0.0000
          TOT  5.47350285  5.47350285    0.0000
      ITERATION   6 charge neutrality in unit cell =    -0.211977
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4990771282  DOS(E_F) =     5.536459
      ITERATION   6 average rms-error : v+ + v- =  1.1128D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.48313371

Iteration finished on 2020/12/17 at 20:20:59
               Ne spin dn  Ne spin up    m_spin
          TOT  5.47635608  5.47635608    0.0000
          TOT  5.47635608  5.47635608    0.0000
          TOT  5.47635608  5.47635608    0.0000
          TOT  5.47635608  5.47635608    0.0000
      ITERATION   7 charge neutrality in unit cell =    -0.189151
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5076335240  DOS(E_F) =     5.526608
      ITERATION   7 average rms-error : v+ + v- =  1.0374D-01
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.48993636

Iteration finished on 2020/12/17 at 20:21: 0
               Ne spin dn  Ne spin up    m_spin
          TOT  5.47880611  5.47880611    0.0000
          TOT  5.47880611  5.47880611    0.0000
          TOT  5.47880611  5.47880611    0.0000
          TOT  5.47880611  5.47880611    0.0000
      ITERATION   8 charge neutrality in unit cell =    -0.169551
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5153695468  DOS(E_F) =     5.479274
      ITERATION   8 average rms-error : v+ + v- =  9.7111D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.49428048

Iteration finished on 2020/12/17 at 20:21: 1
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48089850  5.48089850    0.0000
          TOT  5.48089850  5.48089850    0.0000
          TOT  5.48089850  5.48089850    0.0000
          TOT  5.48089850  5.48089850    0.0000
      ITERATION   9 charge neutrality in unit cell =    -0.152812
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5224328079  DOS(E_F) =     5.408692
      ITERATION   9 average rms-error : v+ + v- =  9.1207D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.49714180

Iteration finished on 2020/12/17 at 20:21: 2
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48268755  5.48268755    0.0000
          TOT  5.48268755  5.48268755    0.0000
          TOT  5.48268755  5.48268755    0.0000
          TOT  5.48268755  5.48268755    0.0000
      ITERATION  10 charge neutrality in unit cell =    -0.138500
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5289334942  DOS(E_F) =     5.326344
      ITERATION  10 average rms-error : v+ + v- =  8.5880D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.49909389

Iteration finished on 2020/12/17 at 20:21: 3
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48422654  5.48422654    0.0000
          TOT  5.48422654  5.48422654    0.0000
          TOT  5.48422654  5.48422654    0.0000
          TOT  5.48422654  5.48422654    0.0000
      ITERATION  11 charge neutrality in unit cell =    -0.126188
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5349529627  DOS(E_F) =     5.240816
      ITERATION  11 average rms-error : v+ + v- =  8.1024D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50047496

Iteration finished on 2020/12/17 at 20:21: 4
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48556180  5.48556180    0.0000
          TOT  5.48556180  5.48556180    0.0000
          TOT  5.48556180  5.48556180    0.0000
          TOT  5.48556180  5.48556180    0.0000
      ITERATION  12 charge neutrality in unit cell =    -0.115506
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5405512505  DOS(E_F) =     5.158077
      ITERATION  12 average rms-error : v+ + v- =  7.6558D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50148638

Iteration finished on 2020/12/17 at 20:21: 6
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48673101  5.48673101    0.0000
          TOT  5.48673101  5.48673101    0.0000
          TOT  5.48673101  5.48673101    0.0000
          TOT  5.48673101  5.48673101    0.0000
      ITERATION  13 charge neutrality in unit cell =    -0.106152
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5457733537  DOS(E_F) =     5.081858
      ITERATION  13 average rms-error : v+ + v- =  7.2424D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50225001

Iteration finished on 2020/12/17 at 20:21: 7
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48776326  5.48776326    0.0000
          TOT  5.48776326  5.48776326    0.0000
          TOT  5.48776326  5.48776326    0.0000
          TOT  5.48776326  5.48776326    0.0000
      ITERATION  14 charge neutrality in unit cell =    -0.097894
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5506543174  DOS(E_F) =     5.014069
      ITERATION  14 average rms-error : v+ + v- =  6.8577D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50284129

Iteration finished on 2020/12/17 at 20:21: 8
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48868031  5.48868031    0.0000
          TOT  5.48868031  5.48868031    0.0000
          TOT  5.48868031  5.48868031    0.0000
          TOT  5.48868031  5.48868031    0.0000
      ITERATION  15 charge neutrality in unit cell =    -0.090558
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5552230958  DOS(E_F) =     4.955238
      ITERATION  15 average rms-error : v+ + v- =  6.4979D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50330830

Iteration finished on 2020/12/17 at 20:21: 9
               Ne spin dn  Ne spin up    m_spin
          TOT  5.48949846  5.48949846    0.0000
          TOT  5.48949846  5.48949846    0.0000
          TOT  5.48949846  5.48949846    0.0000
          TOT  5.48949846  5.48949846    0.0000
      ITERATION  16 charge neutrality in unit cell =    -0.084012
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5595051067  DOS(E_F) =     4.904955
      ITERATION  16 average rms-error : v+ + v- =  6.1605D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50368258

Iteration finished on 2020/12/17 at 20:21:10
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49023055  5.49023055    0.0000
          TOT  5.49023055  5.49023055    0.0000
          TOT  5.49023055  5.49023055    0.0000
          TOT  5.49023055  5.49023055    0.0000
      ITERATION  17 charge neutrality in unit cell =    -0.078156
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5635235686  DOS(E_F) =     4.862282
      ITERATION  17 average rms-error : v+ + v- =  5.8432D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50398546

Iteration finished on 2020/12/17 at 20:21:11
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49088746  5.49088746    0.0000
          TOT  5.49088746  5.49088746    0.0000
          TOT  5.49088746  5.49088746    0.0000
          TOT  5.49088746  5.49088746    0.0000
      ITERATION  18 charge neutrality in unit cell =    -0.072900
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5672999442  DOS(E_F) =     4.826078
      ITERATION  18 average rms-error : v+ + v- =  5.5441D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50423183

Iteration finished on 2020/12/17 at 20:21:12
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49147895  5.49147895    0.0000
          TOT  5.49147895  5.49147895    0.0000
          TOT  5.49147895  5.49147895    0.0000
          TOT  5.49147895  5.49147895    0.0000
      ITERATION  19 charge neutrality in unit cell =    -0.068168
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5708539255  DOS(E_F) =     4.795212
      ITERATION  19 average rms-error : v+ + v- =  5.2617D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50443242

Iteration finished on 2020/12/17 at 20:21:13
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49201390  5.49201390    0.0000
          TOT  5.49201390  5.49201390    0.0000
          TOT  5.49201390  5.49201390    0.0000
          TOT  5.49201390  5.49201390    0.0000
      ITERATION  20 charge neutrality in unit cell =    -0.063889
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5742033189  DOS(E_F) =     4.768683
      ITERATION  20 average rms-error : v+ + v- =  4.9948D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50459525

Iteration finished on 2020/12/17 at 20:21:14
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49250020  5.49250020    0.0000
          TOT  5.49250020  5.49250020    0.0000
          TOT  5.49250020  5.49250020    0.0000
          TOT  5.49250020  5.49250020    0.0000
      ITERATION  21 charge neutrality in unit cell =    -0.059998
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5773640177  DOS(E_F) =     4.745660
      ITERATION  21 average rms-error : v+ + v- =  4.7422D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50472653

Iteration finished on 2020/12/17 at 20:21:15
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49294467  5.49294467    0.0000
          TOT  5.49294467  5.49294467    0.0000
          TOT  5.49294467  5.49294467    0.0000
          TOT  5.49294467  5.49294467    0.0000
      ITERATION  22 charge neutrality in unit cell =    -0.056443
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5803501003  DOS(E_F) =     4.725473
      ITERATION  22 average rms-error : v+ + v- =  4.5030D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50483120

Iteration finished on 2020/12/17 at 20:21:16
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49335307  5.49335307    0.0000
          TOT  5.49335307  5.49335307    0.0000
          TOT  5.49335307  5.49335307    0.0000
          TOT  5.49335307  5.49335307    0.0000
      ITERATION  23 charge neutrality in unit cell =    -0.053175
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5831740148  DOS(E_F) =     4.707601
      ITERATION  23 average rms-error : v+ + v- =  4.2763D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50491334

Iteration finished on 2020/12/17 at 20:21:18
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49373014  5.49373014    0.0000
          TOT  5.49373014  5.49373014    0.0000
          TOT  5.49373014  5.49373014    0.0000
          TOT  5.49373014  5.49373014    0.0000
      ITERATION  24 charge neutrality in unit cell =    -0.050159
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5858467993  DOS(E_F) =     4.691632
      ITERATION  24 average rms-error : v+ + v- =  4.0613D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50497635

Iteration finished on 2020/12/17 at 20:21:19
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49407978  5.49407978    0.0000
          TOT  5.49407978  5.49407978    0.0000
          TOT  5.49407978  5.49407978    0.0000
          TOT  5.49407978  5.49407978    0.0000
      ITERATION  25 charge neutrality in unit cell =    -0.047362
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5883782967  DOS(E_F) =     4.677250
      ITERATION  25 average rms-error : v+ + v- =  3.8574D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50502310

Iteration finished on 2020/12/17 at 20:21:20
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49440517  5.49440517    0.0000
          TOT  5.49440517  5.49440517    0.0000
          TOT  5.49440517  5.49440517    0.0000
          TOT  5.49440517  5.49440517    0.0000
      ITERATION  26 charge neutrality in unit cell =    -0.044759
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5907773466  DOS(E_F) =     4.664204
      ITERATION  26 average rms-error : v+ + v- =  3.6639D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50505606

Iteration finished on 2020/12/17 at 20:21:21
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49470895  5.49470895    0.0000
          TOT  5.49470895  5.49470895    0.0000
          TOT  5.49470895  5.49470895    0.0000
          TOT  5.49470895  5.49470895    0.0000
      ITERATION  27 charge neutrality in unit cell =    -0.042328
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5930519461  DOS(E_F) =     4.652295
      ITERATION  27 average rms-error : v+ + v- =  3.4803D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50507736

Iteration finished on 2020/12/17 at 20:21:22
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49499328  5.49499328    0.0000
          TOT  5.49499328  5.49499328    0.0000
          TOT  5.49499328  5.49499328    0.0000
          TOT  5.49499328  5.49499328    0.0000
      ITERATION  28 charge neutrality in unit cell =    -0.040054
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5952093813  DOS(E_F) =     4.641366
      ITERATION  28 average rms-error : v+ + v- =  3.3059D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50508882

Iteration finished on 2020/12/17 at 20:21:23
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49525999  5.49525999    0.0000
          TOT  5.49525999  5.49525999    0.0000
          TOT  5.49525999  5.49525999    0.0000
          TOT  5.49525999  5.49525999    0.0000
      ITERATION  29 charge neutrality in unit cell =    -0.037920
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5972563330  DOS(E_F) =     4.631290
      ITERATION  29 average rms-error : v+ + v- =  3.1403D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50509203

Iteration finished on 2020/12/17 at 20:21:24
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49551062  5.49551062    0.0000
          TOT  5.49551062  5.49551062    0.0000
          TOT  5.49551062  5.49551062    0.0000
          TOT  5.49551062  5.49551062    0.0000
      ITERATION  30 charge neutrality in unit cell =    -0.035915
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5991989619  DOS(E_F) =     4.621961
      ITERATION  30 average rms-error : v+ + v- =  2.9831D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50508835

Iteration finished on 2020/12/17 at 20:21:25
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49574651  5.49574651    0.0000
          TOT  5.49574651  5.49574651    0.0000
          TOT  5.49574651  5.49574651    0.0000
          TOT  5.49574651  5.49574651    0.0000
      ITERATION  31 charge neutrality in unit cell =    -0.034028
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6010429763  DOS(E_F) =     4.613296
      ITERATION  31 average rms-error : v+ + v- =  2.8338D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50507898

Iteration finished on 2020/12/17 at 20:21:26
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49596879  5.49596879    0.0000
          TOT  5.49596879  5.49596879    0.0000
          TOT  5.49596879  5.49596879    0.0000
          TOT  5.49596879  5.49596879    0.0000
      ITERATION  32 charge neutrality in unit cell =    -0.032250
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6027936876  DOS(E_F) =     4.605222
      ITERATION  32 average rms-error : v+ + v- =  2.6920D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50506493

Iteration finished on 2020/12/17 at 20:21:27
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49617848  5.49617848    0.0000
          TOT  5.49617848  5.49617848    0.0000
          TOT  5.49617848  5.49617848    0.0000
          TOT  5.49617848  5.49617848    0.0000
      ITERATION  33 charge neutrality in unit cell =    -0.030572
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6044560552  DOS(E_F) =     4.597680
      ITERATION  33 average rms-error : v+ + v- =  2.5573D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50504708

Iteration finished on 2020/12/17 at 20:21:28
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49637647  5.49637647    0.0000
          TOT  5.49637647  5.49637647    0.0000
          TOT  5.49637647  5.49637647    0.0000
          TOT  5.49637647  5.49637647    0.0000
      ITERATION  34 charge neutrality in unit cell =    -0.028988
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6060347231  DOS(E_F) =     4.590619
      ITERATION  34 average rms-error : v+ + v- =  2.4293D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50502620

Iteration finished on 2020/12/17 at 20:21:29
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49656354  5.49656354    0.0000
          TOT  5.49656354  5.49656354    0.0000
          TOT  5.49656354  5.49656354    0.0000
          TOT  5.49656354  5.49656354    0.0000
      ITERATION  35 charge neutrality in unit cell =    -0.027492
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6075340510  DOS(E_F) =     4.583997
      ITERATION  35 average rms-error : v+ + v- =  2.3077D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50500294

Iteration finished on 2020/12/17 at 20:21:30
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49674042  5.49674042    0.0000
          TOT  5.49674042  5.49674042    0.0000
          TOT  5.49674042  5.49674042    0.0000
          TOT  5.49674042  5.49674042    0.0000
      ITERATION  36 charge neutrality in unit cell =    -0.026077
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6089581399  DOS(E_F) =     4.577775
      ITERATION  36 average rms-error : v+ + v- =  2.1923D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50497786

Iteration finished on 2020/12/17 at 20:21:32
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49690775  5.49690775    0.0000
          TOT  5.49690775  5.49690775    0.0000
          TOT  5.49690775  5.49690775    0.0000
          TOT  5.49690775  5.49690775    0.0000
      ITERATION  37 charge neutrality in unit cell =    -0.024738
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6103108538  DOS(E_F) =     4.571922
      ITERATION  37 average rms-error : v+ + v- =  2.0826D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50495144

Iteration finished on 2020/12/17 at 20:21:33
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49706612  5.49706612    0.0000
          TOT  5.49706612  5.49706612    0.0000
          TOT  5.49706612  5.49706612    0.0000
          TOT  5.49706612  5.49706612    0.0000
      ITERATION  38 charge neutrality in unit cell =    -0.023471
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6115958389  DOS(E_F) =     4.566409
      ITERATION  38 average rms-error : v+ + v- =  1.9784D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50492410

Iteration finished on 2020/12/17 at 20:21:34
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49721606  5.49721606    0.0000
          TOT  5.49721606  5.49721606    0.0000
          TOT  5.49721606  5.49721606    0.0000
          TOT  5.49721606  5.49721606    0.0000
      ITERATION  39 charge neutrality in unit cell =    -0.022271
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6128165396  DOS(E_F) =     4.561211
      ITERATION  39 average rms-error : v+ + v- =  1.8794D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50489616

Iteration finished on 2020/12/17 at 20:21:35
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49735809  5.49735809    0.0000
          TOT  5.49735809  5.49735809    0.0000
          TOT  5.49735809  5.49735809    0.0000
          TOT  5.49735809  5.49735809    0.0000
      ITERATION  40 charge neutrality in unit cell =    -0.021135
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6139762131  DOS(E_F) =     4.556305
      ITERATION  40 average rms-error : v+ + v- =  1.7853D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50486794

Iteration finished on 2020/12/17 at 20:21:36
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49749265  5.49749265    0.0000
          TOT  5.49749265  5.49749265    0.0000
          TOT  5.49749265  5.49749265    0.0000
          TOT  5.49749265  5.49749265    0.0000
      ITERATION  41 charge neutrality in unit cell =    -0.020059
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6150779418  DOS(E_F) =     4.551673
      ITERATION  41 average rms-error : v+ + v- =  1.6959D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50483967

Iteration finished on 2020/12/17 at 20:21:37
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49762017  5.49762017    0.0000
          TOT  5.49762017  5.49762017    0.0000
          TOT  5.49762017  5.49762017    0.0000
          TOT  5.49762017  5.49762017    0.0000
      ITERATION  42 charge neutrality in unit cell =    -0.019039
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6161246451  DOS(E_F) =     4.547295
      ITERATION  42 average rms-error : v+ + v- =  1.6111D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50481156

Iteration finished on 2020/12/17 at 20:21:38
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49774104  5.49774104    0.0000
          TOT  5.49774104  5.49774104    0.0000
          TOT  5.49774104  5.49774104    0.0000
          TOT  5.49774104  5.49774104    0.0000
      ITERATION  43 charge neutrality in unit cell =    -0.018072
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6171190892  DOS(E_F) =     4.543157
      ITERATION  43 average rms-error : v+ + v- =  1.5304D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50478377

Iteration finished on 2020/12/17 at 20:21:39
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49785565  5.49785565    0.0000
          TOT  5.49785565  5.49785565    0.0000
          TOT  5.49785565  5.49785565    0.0000
          TOT  5.49785565  5.49785565    0.0000
      ITERATION  44 charge neutrality in unit cell =    -0.017155
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6180638965  DOS(E_F) =     4.539241
      ITERATION  44 average rms-error : v+ + v- =  1.4538D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50475645

Iteration finished on 2020/12/17 at 20:21:40
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49796432  5.49796432    0.0000
          TOT  5.49796432  5.49796432    0.0000
          TOT  5.49796432  5.49796432    0.0000
          TOT  5.49796432  5.49796432    0.0000
      ITERATION  45 charge neutrality in unit cell =    -0.016285
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6189615540  DOS(E_F) =     4.535536
      ITERATION  45 average rms-error : v+ + v- =  1.3810D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50472972

Iteration finished on 2020/12/17 at 20:21:41
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49806739  5.49806739    0.0000
          TOT  5.49806739  5.49806739    0.0000
          TOT  5.49806739  5.49806739    0.0000
          TOT  5.49806739  5.49806739    0.0000
      ITERATION  46 charge neutrality in unit cell =    -0.015461
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6198144213  DOS(E_F) =     4.532029
      ITERATION  46 average rms-error : v+ + v- =  1.3119D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50470367

Iteration finished on 2020/12/17 at 20:21:42
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49816516  5.49816516    0.0000
          TOT  5.49816516  5.49816516    0.0000
          TOT  5.49816516  5.49816516    0.0000
          TOT  5.49816516  5.49816516    0.0000
      ITERATION  47 charge neutrality in unit cell =    -0.014679
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6206247376  DOS(E_F) =     4.528708
      ITERATION  47 average rms-error : v+ + v- =  1.2462D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50467834

Iteration finished on 2020/12/17 at 20:21:43
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49825791  5.49825791    0.0000
          TOT  5.49825791  5.49825791    0.0000
          TOT  5.49825791  5.49825791    0.0000
          TOT  5.49825791  5.49825791    0.0000
      ITERATION  48 charge neutrality in unit cell =    -0.013937
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6213946282  DOS(E_F) =     4.525562
      ITERATION  48 average rms-error : v+ + v- =  1.1838D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50465380

Iteration finished on 2020/12/17 at 20:21:44
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49834590  5.49834590    0.0000
          TOT  5.49834590  5.49834590    0.0000
          TOT  5.49834590  5.49834590    0.0000
          TOT  5.49834590  5.49834590    0.0000
      ITERATION  49 charge neutrality in unit cell =    -0.013233
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6221261111  DOS(E_F) =     4.522581
      ITERATION  49 average rms-error : v+ + v- =  1.1245D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50463010

Iteration finished on 2020/12/17 at 20:21:46
               Ne spin dn  Ne spin up    m_spin
          TOT  5.49842940  5.49842940    0.0000
          TOT  5.49842940  5.49842940    0.0000
          TOT  5.49842940  5.49842940    0.0000
          TOT  5.49842940  5.49842940    0.0000
      ITERATION  50 charge neutrality in unit cell =    -0.012565
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.6228211023  DOS(E_F) =     4.519757
      ITERATION  50 average rms-error : v+ + v- =  1.0682D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :           -13219.50460725

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2020/12/17 at 20:21:47
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1694 allocations and 1669 deallocations, remaining memory(B):10044898
 Memory occupation peak: 85367 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
