iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
iffcluster0702: Using InfiniBand for MPI communication.
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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: v3.1-1736-gb72ea30
  Compile options: intel hybrid 
  serial number for files: JuKKR_v3.1-1736-gb72ea30_intel_20220628085013

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

 Number of OpenMP threads used:    1

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

 Number of MPI ranks used:   12

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

 Automatically overwriting nprincd with            5
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2022/ 6/28 at  8:51:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000166  0.00000166    0.0000
          TOT  0.00024354  0.00024354    0.0000
          TOT  0.12117457  0.12117457    0.0000
          TOT  5.38315965  5.38315965    0.0000
          TOT  5.49468426  5.49468426    0.0000
          TOT  5.49921959  5.49921959    0.0000
          TOT  5.49947146  5.49947146    0.0000
          TOT  5.50274466  5.50274466    0.0000
          TOT  5.49947142  5.49947142    0.0000
          TOT  5.49921955  5.49921955    0.0000
          TOT  5.49468422  5.49468422    0.0000
          TOT  5.38315955  5.38315955    0.0000
          TOT  0.12117456  0.12117456    0.0000
          TOT  0.00024354  0.00024354    0.0000
          TOT  0.00000166  0.00000166    0.0000
      ITERATION   1 charge neutrality in unit cell =    -0.002692
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5787251012  DOS(E_F) =     2.740012
      ITERATION   1 average rms-error : v+ + v- =  8.1336D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14062907

Iteration finished on 2022/ 6/28 at  8:52:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000166  0.00000166    0.0000
          TOT  0.00024371  0.00024371    0.0000
          TOT  0.12120678  0.12120678    0.0000
          TOT  5.38342241  5.38342241    0.0000
          TOT  5.49484228  5.49484228    0.0000
          TOT  5.49913447  5.49913447    0.0000
          TOT  5.49915943  5.49915943    0.0000
          TOT  5.50223110  5.50223110    0.0000
          TOT  5.49915941  5.49915941    0.0000
          TOT  5.49913446  5.49913446    0.0000
          TOT  5.49484229  5.49484229    0.0000
          TOT  5.38342240  5.38342240    0.0000
          TOT  0.12120678  0.12120678    0.0000
          TOT  0.00024371  0.00024371    0.0000
          TOT  0.00000166  0.00000166    0.0000
      ITERATION   2 charge neutrality in unit cell =    -0.003495
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5788100934  DOS(E_F) =     2.741344
      ITERATION   2 average rms-error : v+ + v- =  6.1295D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14068831

Iteration finished on 2022/ 6/28 at  8:52:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000166  0.00000166    0.0000
          TOT  0.00024379  0.00024379    0.0000
          TOT  0.12121932  0.12121932    0.0000
          TOT  5.38357246  5.38357246    0.0000
          TOT  5.49495212  5.49495212    0.0000
          TOT  5.49901185  5.49901185    0.0000
          TOT  5.49883562  5.49883562    0.0000
          TOT  5.50166857  5.50166857    0.0000
          TOT  5.49883560  5.49883560    0.0000
          TOT  5.49901183  5.49901183    0.0000
          TOT  5.49495212  5.49495212    0.0000
          TOT  5.38357249  5.38357249    0.0000
          TOT  0.12121933  0.12121933    0.0000
          TOT  0.00024379  0.00024379    0.0000
          TOT  0.00000166  0.00000166    0.0000
      ITERATION   3 charge neutrality in unit cell =    -0.005316
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5789393051  DOS(E_F) =     2.742540
      ITERATION   3 average rms-error : v+ + v- =  6.1885D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14073374

Iteration finished on 2022/ 6/28 at  8:52:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023956  0.00023956    0.0000
          TOT  0.12036423  0.12036423    0.0000
          TOT  5.37857701  5.37857701    0.0000
          TOT  5.49208578  5.49208578    0.0000
          TOT  5.49505433  5.49505433    0.0000
          TOT  5.49494698  5.49494698    0.0000
          TOT  5.49545396  5.49545396    0.0000
          TOT  5.49494683  5.49494683    0.0000
          TOT  5.49505396  5.49505396    0.0000
          TOT  5.49208547  5.49208547    0.0000
          TOT  5.37857717  5.37857717    0.0000
          TOT  0.12036430  0.12036430    0.0000
          TOT  0.00023956  0.00023956    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   4 charge neutrality in unit cell =    -0.084015
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5809825414  DOS(E_F) =     2.741243
      ITERATION   4 average rms-error : v+ + v- =  4.3518D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14134283

Iteration finished on 2022/ 6/28 at  8:53:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023760  0.00023760    0.0000
          TOT  0.11990217  0.11990217    0.0000
          TOT  5.37633080  5.37633080    0.0000
          TOT  5.49075891  5.49075891    0.0000
          TOT  5.49416154  5.49416154    0.0000
          TOT  5.49572567  5.49572567    0.0000
          TOT  5.49539261  5.49539261    0.0000
          TOT  5.49572662  5.49572662    0.0000
          TOT  5.49416261  5.49416261    0.0000
          TOT  5.49075993  5.49075993    0.0000
          TOT  5.37633217  5.37633217    0.0000
          TOT  0.11990241  0.11990241    0.0000
          TOT  0.00023760  0.00023760    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   5 charge neutrality in unit cell =    -0.100732
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5834352119  DOS(E_F) =     2.738025
      ITERATION   5 average rms-error : v+ + v- =  1.5833D-02
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14181089

Iteration finished on 2022/ 6/28 at  8:53:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000166  0.00000166    0.0000
          TOT  0.00023808  0.00023808    0.0000
          TOT  0.11992102  0.11992102    0.0000
          TOT  5.37709094  5.37709094    0.0000
          TOT  5.48978339  5.48978339    0.0000
          TOT  5.49171876  5.49171876    0.0000
          TOT  5.49386454  5.49386454    0.0000
          TOT  5.49265612  5.49265612    0.0000
          TOT  5.49386544  5.49386544    0.0000
          TOT  5.49171968  5.49171968    0.0000
          TOT  5.48978382  5.48978382    0.0000
          TOT  5.37709120  5.37709120    0.0000
          TOT  0.11992113  0.11992113    0.0000
          TOT  0.00023808  0.00023808    0.0000
          TOT  0.00000166  0.00000166    0.0000
      ITERATION   6 charge neutrality in unit cell =    -0.124209
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5864569641  DOS(E_F) =     2.740329
      ITERATION   6 average rms-error : v+ + v- =  2.2102D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14271109

Iteration finished on 2022/ 6/28 at  8:53:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000169  0.00000169    0.0000
          TOT  0.00024226  0.00024226    0.0000
          TOT  0.12065782  0.12065782    0.0000
          TOT  5.38254663  5.38254663    0.0000
          TOT  5.49458669  5.49458669    0.0000
          TOT  5.49771417  5.49771417    0.0000
          TOT  5.49927211  5.49927211    0.0000
          TOT  5.49849428  5.49849428    0.0000
          TOT  5.49926982  5.49926982    0.0000
          TOT  5.49771066  5.49771066    0.0000
          TOT  5.49458282  5.49458282    0.0000
          TOT  5.38254285  5.38254285    0.0000
          TOT  0.12065741  0.12065741    0.0000
          TOT  0.00024226  0.00024226    0.0000
          TOT  0.00000169  0.00000169    0.0000
      ITERATION   7 charge neutrality in unit cell =    -0.022954
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5870140774  DOS(E_F) =     2.746740
      ITERATION   7 average rms-error : v+ + v- =  3.2007D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14259437

Iteration finished on 2022/ 6/28 at  8:54:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000169  0.00000169    0.0000
          TOT  0.00024292  0.00024292    0.0000
          TOT  0.12077136  0.12077136    0.0000
          TOT  5.38252304  5.38252304    0.0000
          TOT  5.49440939  5.49440939    0.0000
          TOT  5.49829136  5.49829136    0.0000
          TOT  5.49844768  5.49844768    0.0000
          TOT  5.49979699  5.49979699    0.0000
          TOT  5.49844575  5.49844575    0.0000
          TOT  5.49828946  5.49828946    0.0000
          TOT  5.49440883  5.49440883    0.0000
          TOT  5.38252342  5.38252342    0.0000
          TOT  0.12077144  0.12077144    0.0000
          TOT  0.00024292  0.00024292    0.0000
          TOT  0.00000169  0.00000169    0.0000
      ITERATION   8 charge neutrality in unit cell =    -0.021664
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5875401764  DOS(E_F) =     2.745248
      ITERATION   8 average rms-error : v+ + v- =  3.3553D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14271502

Iteration finished on 2022/ 6/28 at  8:54:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000169  0.00000169    0.0000
          TOT  0.00024373  0.00024373    0.0000
          TOT  0.12091513  0.12091513    0.0000
          TOT  5.38370331  5.38370331    0.0000
          TOT  5.49534548  5.49534548    0.0000
          TOT  5.49918174  5.49918174    0.0000
          TOT  5.49936970  5.49936970    0.0000
          TOT  5.50045569  5.50045569    0.0000
          TOT  5.49936876  5.49936876    0.0000
          TOT  5.49918101  5.49918101    0.0000
          TOT  5.49534567  5.49534567    0.0000
          TOT  5.38370405  5.38370405    0.0000
          TOT  0.12091526  0.12091526    0.0000
          TOT  0.00024373  0.00024373    0.0000
          TOT  0.00000169  0.00000169    0.0000
      ITERATION   9 charge neutrality in unit cell =    -0.004047
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876383843  DOS(E_F) =     2.747010
      ITERATION   9 average rms-error : v+ + v- =  2.0080D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14272181

Iteration finished on 2022/ 6/28 at  8:54:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024400  0.00024400    0.0000
          TOT  0.12095774  0.12095774    0.0000
          TOT  5.38372926  5.38372926    0.0000
          TOT  5.49556648  5.49556648    0.0000
          TOT  5.49925572  5.49925572    0.0000
          TOT  5.49979467  5.49979467    0.0000
          TOT  5.50090673  5.50090673    0.0000
          TOT  5.49979732  5.49979732    0.0000
          TOT  5.49925812  5.49925812    0.0000
          TOT  5.49556613  5.49556613    0.0000
          TOT  5.38372618  5.38372618    0.0000
          TOT  0.12095728  0.12095728    0.0000
          TOT  0.00024400  0.00024400    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  10 charge neutrality in unit cell =     0.000014
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876380440  DOS(E_F) =     2.746423
      ITERATION  10 average rms-error : v+ + v- =  3.8724D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14271285

Iteration finished on 2022/ 6/28 at  8:55:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024423  0.00024423    0.0000
          TOT  0.12100244  0.12100244    0.0000
          TOT  5.38408038  5.38408038    0.0000
          TOT  5.49582534  5.49582534    0.0000
          TOT  5.49918988  5.49918988    0.0000
          TOT  5.49946674  5.49946674    0.0000
          TOT  5.50025736  5.50025736    0.0000
          TOT  5.49946890  5.49946890    0.0000
          TOT  5.49919183  5.49919183    0.0000
          TOT  5.49582517  5.49582517    0.0000
          TOT  5.38407817  5.38407817    0.0000
          TOT  0.12100211  0.12100211    0.0000
          TOT  0.00024423  0.00024423    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  11 charge neutrality in unit cell =    -0.000240
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876438573  DOS(E_F) =     2.748173
      ITERATION  11 average rms-error : v+ + v- =  1.2048D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270941

Iteration finished on 2022/ 6/28 at  8:55:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024423  0.00024423    0.0000
          TOT  0.12099848  0.12099848    0.0000
          TOT  5.38393617  5.38393617    0.0000
          TOT  5.49571589  5.49571589    0.0000
          TOT  5.49922663  5.49922663    0.0000
          TOT  5.49956170  5.49956170    0.0000
          TOT  5.50043495  5.50043495    0.0000
          TOT  5.49955510  5.49955510    0.0000
          TOT  5.49922038  5.49922038    0.0000
          TOT  5.49571625  5.49571625    0.0000
          TOT  5.38394328  5.38394328    0.0000
          TOT  0.12099957  0.12099957    0.0000
          TOT  0.00024424  0.00024424    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  12 charge neutrality in unit cell =    -0.000400
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876535509  DOS(E_F) =     2.747531
      ITERATION  12 average rms-error : v+ + v- =  4.4603D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14271379

Iteration finished on 2022/ 6/28 at  8:55:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024429  0.00024429    0.0000
          TOT  0.12099960  0.12099960    0.0000
          TOT  5.38383526  5.38383526    0.0000
          TOT  5.49572392  5.49572392    0.0000
          TOT  5.49925191  5.49925191    0.0000
          TOT  5.49965729  5.49965729    0.0000
          TOT  5.50041364  5.50041364    0.0000
          TOT  5.49965546  5.49965546    0.0000
          TOT  5.49925051  5.49925051    0.0000
          TOT  5.49572456  5.49572456    0.0000
          TOT  5.38383758  5.38383758    0.0000
          TOT  0.12099994  0.12099994    0.0000
          TOT  0.00024429  0.00024429    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  13 charge neutrality in unit cell =    -0.000317
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876612360  DOS(E_F) =     2.747303
      ITERATION  13 average rms-error : v+ + v- =  1.1715D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14271053

Iteration finished on 2022/ 6/28 at  8:56:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024430  0.00024430    0.0000
          TOT  0.12100322  0.12100322    0.0000
          TOT  5.38387653  5.38387653    0.0000
          TOT  5.49571451  5.49571451    0.0000
          TOT  5.49926601  5.49926601    0.0000
          TOT  5.49965081  5.49965081    0.0000
          TOT  5.50048008  5.50048008    0.0000
          TOT  5.49965182  5.49965182    0.0000
          TOT  5.49926726  5.49926726    0.0000
          TOT  5.49571483  5.49571483    0.0000
          TOT  5.38387545  5.38387545    0.0000
          TOT  0.12100304  0.12100304    0.0000
          TOT  0.00024430  0.00024430    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  14 charge neutrality in unit cell =    -0.000009
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876614518  DOS(E_F) =     2.747274
      ITERATION  14 average rms-error : v+ + v- =  1.1299D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14271089

Iteration finished on 2022/ 6/28 at  8:56:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024444  0.00024444    0.0000
          TOT  0.12101981  0.12101981    0.0000
          TOT  5.38397197  5.38397197    0.0000
          TOT  5.49569066  5.49569066    0.0000
          TOT  5.49917517  5.49917517    0.0000
          TOT  5.49964911  5.49964911    0.0000
          TOT  5.50059037  5.50059037    0.0000
          TOT  5.49964915  5.49964915    0.0000
          TOT  5.49917529  5.49917529    0.0000
          TOT  5.49569072  5.49569072    0.0000
          TOT  5.38397181  5.38397181    0.0000
          TOT  0.12101979  0.12101979    0.0000
          TOT  0.00024444  0.00024444    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  15 charge neutrality in unit cell =     0.000192
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876567860  DOS(E_F) =     2.747103
      ITERATION  15 average rms-error : v+ + v- =  6.3359D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270056

Iteration finished on 2022/ 6/28 at  8:56:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024442  0.00024442    0.0000
          TOT  0.12101394  0.12101394    0.0000
          TOT  5.38395171  5.38395171    0.0000
          TOT  5.49575413  5.49575413    0.0000
          TOT  5.49919538  5.49919538    0.0000
          TOT  5.49958303  5.49958303    0.0000
          TOT  5.50049509  5.50049509    0.0000
          TOT  5.49958300  5.49958300    0.0000
          TOT  5.49919534  5.49919534    0.0000
          TOT  5.49575411  5.49575411    0.0000
          TOT  5.38395173  5.38395173    0.0000
          TOT  0.12101395  0.12101395    0.0000
          TOT  0.00024442  0.00024442    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  16 charge neutrality in unit cell =    -0.000033
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876575802  DOS(E_F) =     2.747325
      ITERATION  16 average rms-error : v+ + v- =  2.7356D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269964

Iteration finished on 2022/ 6/28 at  8:57:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024448  0.00024448    0.0000
          TOT  0.12102471  0.12102471    0.0000
          TOT  5.38395999  5.38395999    0.0000
          TOT  5.49574252  5.49574252    0.0000
          TOT  5.49914584  5.49914584    0.0000
          TOT  5.49959424  5.49959424    0.0000
          TOT  5.50047315  5.50047315    0.0000
          TOT  5.49959418  5.49959418    0.0000
          TOT  5.49914598  5.49914598    0.0000
          TOT  5.49574274  5.49574274    0.0000
          TOT  5.38396002  5.38396002    0.0000
          TOT  0.12102471  0.12102471    0.0000
          TOT  0.00024448  0.00024448    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  17 charge neutrality in unit cell =    -0.000199
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876624130  DOS(E_F) =     2.747347
      ITERATION  17 average rms-error : v+ + v- =  6.0003D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270066

Iteration finished on 2022/ 6/28 at  8:57:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102836  0.12102836    0.0000
          TOT  5.38393563  5.38393563    0.0000
          TOT  5.49574207  5.49574207    0.0000
          TOT  5.49917488  5.49917488    0.0000
          TOT  5.49960461  5.49960461    0.0000
          TOT  5.50054601  5.50054601    0.0000
          TOT  5.49960449  5.49960449    0.0000
          TOT  5.49917496  5.49917496    0.0000
          TOT  5.49574223  5.49574223    0.0000
          TOT  5.38393561  5.38393561    0.0000
          TOT  0.12102835  0.12102835    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  18 charge neutrality in unit cell =     0.000019
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876619463  DOS(E_F) =     2.747204
      ITERATION  18 average rms-error : v+ + v- =  3.6656D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269993

Iteration finished on 2022/ 6/28 at  8:57:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.12103041  0.12103041    0.0000
          TOT  5.38396941  5.38396941    0.0000
          TOT  5.49577847  5.49577847    0.0000
          TOT  5.49916331  5.49916331    0.0000
          TOT  5.49957986  5.49957986    0.0000
          TOT  5.50051756  5.50051756    0.0000
          TOT  5.49958029  5.49958029    0.0000
          TOT  5.49916318  5.49916318    0.0000
          TOT  5.49577807  5.49577807    0.0000
          TOT  5.38396959  5.38396959    0.0000
          TOT  0.12103045  0.12103045    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  19 charge neutrality in unit cell =     0.000106
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876593716  DOS(E_F) =     2.747342
      ITERATION  19 average rms-error : v+ + v- =  2.6884D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270188

Iteration finished on 2022/ 6/28 at  8:58:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.12102984  0.12102984    0.0000
          TOT  5.38396492  5.38396492    0.0000
          TOT  5.49577543  5.49577543    0.0000
          TOT  5.49915812  5.49915812    0.0000
          TOT  5.49957186  5.49957186    0.0000
          TOT  5.50051065  5.50051065    0.0000
          TOT  5.49957224  5.49957224    0.0000
          TOT  5.49915804  5.49915804    0.0000
          TOT  5.49577511  5.49577511    0.0000
          TOT  5.38396513  5.38396513    0.0000
          TOT  0.12102988  0.12102988    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  20 charge neutrality in unit cell =     0.000007
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876591949  DOS(E_F) =     2.747343
      ITERATION  20 average rms-error : v+ + v- =  5.0708D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270252

Iteration finished on 2022/ 6/28 at  8:58:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.12102959  0.12102959    0.0000
          TOT  5.38396215  5.38396215    0.0000
          TOT  5.49577485  5.49577485    0.0000
          TOT  5.49915775  5.49915775    0.0000
          TOT  5.49957373  5.49957373    0.0000
          TOT  5.50050879  5.50050879    0.0000
          TOT  5.49957335  5.49957335    0.0000
          TOT  5.49915783  5.49915783    0.0000
          TOT  5.49577517  5.49577517    0.0000
          TOT  5.38396194  5.38396194    0.0000
          TOT  0.12102954  0.12102954    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  21 charge neutrality in unit cell =    -0.000006
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876593338  DOS(E_F) =     2.747342
      ITERATION  21 average rms-error : v+ + v- =  3.3596D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270062

Iteration finished on 2022/ 6/28 at  8:58:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.12102956  0.12102956    0.0000
          TOT  5.38396200  5.38396200    0.0000
          TOT  5.49577477  5.49577477    0.0000
          TOT  5.49915821  5.49915821    0.0000
          TOT  5.49957469  5.49957469    0.0000
          TOT  5.50050812  5.50050812    0.0000
          TOT  5.49957462  5.49957462    0.0000
          TOT  5.49915825  5.49915825    0.0000
          TOT  5.49577486  5.49577486    0.0000
          TOT  5.38396198  5.38396198    0.0000
          TOT  0.12102956  0.12102956    0.0000
          TOT  0.00024452  0.00024452    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  22 charge neutrality in unit cell =    -0.000002
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876593798  DOS(E_F) =     2.747343
      ITERATION  22 average rms-error : v+ + v- =  2.9729D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269972

Iteration finished on 2022/ 6/28 at  8:59:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102932  0.12102932    0.0000
          TOT  5.38395911  5.38395911    0.0000
          TOT  5.49577462  5.49577462    0.0000
          TOT  5.49915943  5.49915943    0.0000
          TOT  5.49957548  5.49957548    0.0000
          TOT  5.50050890  5.50050890    0.0000
          TOT  5.49957554  5.49957554    0.0000
          TOT  5.49915942  5.49915942    0.0000
          TOT  5.49577457  5.49577457    0.0000
          TOT  5.38395914  5.38395914    0.0000
          TOT  0.12102933  0.12102933    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  23 charge neutrality in unit cell =    -0.000005
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876595117  DOS(E_F) =     2.747338
      ITERATION  23 average rms-error : v+ + v- =  7.8175D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269916

Iteration finished on 2022/ 6/28 at  8:59:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102905  0.12102905    0.0000
          TOT  5.38395895  5.38395895    0.0000
          TOT  5.49577563  5.49577563    0.0000
          TOT  5.49916166  5.49916166    0.0000
          TOT  5.49957520  5.49957520    0.0000
          TOT  5.50051023  5.50051023    0.0000
          TOT  5.49957521  5.49957521    0.0000
          TOT  5.49916164  5.49916164    0.0000
          TOT  5.49577562  5.49577562    0.0000
          TOT  5.38395893  5.38395893    0.0000
          TOT  0.12102904  0.12102904    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  24 charge neutrality in unit cell =     0.000007
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876593374  DOS(E_F) =     2.747338
      ITERATION  24 average rms-error : v+ + v- =  1.4671D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270016

Iteration finished on 2022/ 6/28 at  8:59:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102903  0.12102903    0.0000
          TOT  5.38395872  5.38395872    0.0000
          TOT  5.49577519  5.49577519    0.0000
          TOT  5.49916106  5.49916106    0.0000
          TOT  5.49957487  5.49957487    0.0000
          TOT  5.50050989  5.50050989    0.0000
          TOT  5.49957488  5.49957488    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577519  5.49577519    0.0000
          TOT  5.38395871  5.38395871    0.0000
          TOT  0.12102903  0.12102903    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  25 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876593354  DOS(E_F) =     2.747338
      ITERATION  25 average rms-error : v+ + v- =  1.7287D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269984

Iteration finished on 2022/ 6/28 at  9: 0:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102892  0.12102892    0.0000
          TOT  5.38395817  5.38395817    0.0000
          TOT  5.49577384  5.49577384    0.0000
          TOT  5.49916115  5.49916115    0.0000
          TOT  5.49957529  5.49957529    0.0000
          TOT  5.50050986  5.50050986    0.0000
          TOT  5.49957527  5.49957527    0.0000
          TOT  5.49916117  5.49916117    0.0000
          TOT  5.49577382  5.49577382    0.0000
          TOT  5.38395817  5.38395817    0.0000
          TOT  0.12102892  0.12102892    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  26 charge neutrality in unit cell =    -0.000006
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594803  DOS(E_F) =     2.747336
      ITERATION  26 average rms-error : v+ + v- =  5.8476D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270046

Iteration finished on 2022/ 6/28 at  9: 0:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102896  0.12102896    0.0000
          TOT  5.38395852  5.38395852    0.0000
          TOT  5.49577414  5.49577414    0.0000
          TOT  5.49916143  5.49916143    0.0000
          TOT  5.49957555  5.49957555    0.0000
          TOT  5.50051005  5.50051005    0.0000
          TOT  5.49957554  5.49957554    0.0000
          TOT  5.49916144  5.49916144    0.0000
          TOT  5.49577412  5.49577412    0.0000
          TOT  5.38395852  5.38395852    0.0000
          TOT  0.12102897  0.12102897    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  27 charge neutrality in unit cell =    -0.000001
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594975  DOS(E_F) =     2.747336
      ITERATION  27 average rms-error : v+ + v- =  5.3857D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270012

Iteration finished on 2022/ 6/28 at  9: 0:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395902  5.38395902    0.0000
          TOT  5.49577418  5.49577418    0.0000
          TOT  5.49916117  5.49916117    0.0000
          TOT  5.49957557  5.49957557    0.0000
          TOT  5.50050974  5.50050974    0.0000
          TOT  5.49957559  5.49957559    0.0000
          TOT  5.49916115  5.49916115    0.0000
          TOT  5.49577419  5.49577419    0.0000
          TOT  5.38395901  5.38395901    0.0000
          TOT  0.12102900  0.12102900    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  28 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594948  DOS(E_F) =     2.747337
      ITERATION  28 average rms-error : v+ + v- =  1.7783D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270043

Iteration finished on 2022/ 6/28 at  9: 1:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395905  5.38395905    0.0000
          TOT  5.49577420  5.49577420    0.0000
          TOT  5.49916112  5.49916112    0.0000
          TOT  5.49957555  5.49957555    0.0000
          TOT  5.50050967  5.50050967    0.0000
          TOT  5.49957557  5.49957557    0.0000
          TOT  5.49916110  5.49916110    0.0000
          TOT  5.49577422  5.49577422    0.0000
          TOT  5.38395904  5.38395904    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  29 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594963  DOS(E_F) =     2.747338
      ITERATION  29 average rms-error : v+ + v- =  1.2741D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270004

Iteration finished on 2022/ 6/28 at  9: 1:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102902  0.12102902    0.0000
          TOT  5.38395916  5.38395916    0.0000
          TOT  5.49577423  5.49577423    0.0000
          TOT  5.49916107  5.49916107    0.0000
          TOT  5.49957556  5.49957556    0.0000
          TOT  5.50050963  5.50050963    0.0000
          TOT  5.49957556  5.49957556    0.0000
          TOT  5.49916107  5.49916107    0.0000
          TOT  5.49577423  5.49577423    0.0000
          TOT  5.38395916  5.38395916    0.0000
          TOT  0.12102902  0.12102902    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  30 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594905  DOS(E_F) =     2.747338
      ITERATION  30 average rms-error : v+ + v- =  5.0477D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270066

Iteration finished on 2022/ 6/28 at  9: 1:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395915  5.38395915    0.0000
          TOT  5.49577422  5.49577422    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957554  5.49957554    0.0000
          TOT  5.50050961  5.50050961    0.0000
          TOT  5.49957554  5.49957554    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577422  5.49577422    0.0000
          TOT  5.38395915  5.38395915    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  31 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594919  DOS(E_F) =     2.747338
      ITERATION  31 average rms-error : v+ + v- =  4.2852D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270030

Iteration finished on 2022/ 6/28 at  9: 2:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577426  5.49577426    0.0000
          TOT  5.49916106  5.49916106    0.0000
          TOT  5.49957551  5.49957551    0.0000
          TOT  5.50050958  5.50050958    0.0000
          TOT  5.49957551  5.49957551    0.0000
          TOT  5.49916106  5.49916106    0.0000
          TOT  5.49577426  5.49577426    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  32 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594884  DOS(E_F) =     2.747338
      ITERATION  32 average rms-error : v+ + v- =  5.6869D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270016

Iteration finished on 2022/ 6/28 at  9: 2:34
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577426  5.49577426    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.50050957  5.50050957    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577426  5.49577426    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  33 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594879  DOS(E_F) =     2.747338
      ITERATION  33 average rms-error : v+ + v- =  3.6684D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269886

Iteration finished on 2022/ 6/28 at  9: 2:54
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577426  5.49577426    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.50050956  5.50050956    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577426  5.49577426    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  34 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594878  DOS(E_F) =     2.747338
      ITERATION  34 average rms-error : v+ + v- =  3.2158D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270029

Iteration finished on 2022/ 6/28 at  9: 3:14
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  35 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594880  DOS(E_F) =     2.747338
      ITERATION  35 average rms-error : v+ + v- =  6.5525D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270029

Iteration finished on 2022/ 6/28 at  9: 3:35
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  36 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594881  DOS(E_F) =     2.747338
      ITERATION  36 average rms-error : v+ + v- =  7.5020D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270000

Iteration finished on 2022/ 6/28 at  9: 3:55
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  37 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594881  DOS(E_F) =     2.747338
      ITERATION  37 average rms-error : v+ + v- =  7.5109D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269999

Iteration finished on 2022/ 6/28 at  9: 4:15
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  38 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594879  DOS(E_F) =     2.747338
      ITERATION  38 average rms-error : v+ + v- =  6.2370D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269928

Iteration finished on 2022/ 6/28 at  9: 4:35
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  39 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594879  DOS(E_F) =     2.747338
      ITERATION  39 average rms-error : v+ + v- =  6.6534D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269976

Iteration finished on 2022/ 6/28 at  9: 4:55
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957549  5.49957549    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  40 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594878  DOS(E_F) =     2.747338
      ITERATION  40 average rms-error : v+ + v- =  6.8162D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269964

Iteration finished on 2022/ 6/28 at  9: 5:15
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916106  5.49916106    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.49916106  5.49916106    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395919  5.38395919    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  41 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594875  DOS(E_F) =     2.747338
      ITERATION  41 average rms-error : v+ + v- =  4.6357D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269956

Iteration finished on 2022/ 6/28 at  9: 5:35
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395918  5.38395918    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916106  5.49916106    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.50050955  5.50050955    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395918  5.38395918    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  42 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594875  DOS(E_F) =     2.747338
      ITERATION  42 average rms-error : v+ + v- =  2.6287D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14269979

Iteration finished on 2022/ 6/28 at  9: 5:55
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000170  0.00000170    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  5.38395918  5.38395918    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.50050956  5.50050956    0.0000
          TOT  5.49957550  5.49957550    0.0000
          TOT  5.49916105  5.49916105    0.0000
          TOT  5.49577427  5.49577427    0.0000
          TOT  5.38395918  5.38395918    0.0000
          TOT  0.12102901  0.12102901    0.0000
          TOT  0.00024451  0.00024451    0.0000
          TOT  0.00000170  0.00000170    0.0000
      ITERATION  43 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5876594876  DOS(E_F) =     2.747338
      ITERATION  43 average rms-error : v+ + v- =  9.9070D-09
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -342026.14270020

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2022/ 6/28 at  9: 6:15
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 4446 allocations and 4442 deallocations, remaining memory(B):85343562
 Memory occupation peak: 269447 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
