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_20220609231814

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

 Number of OpenMP threads used:    1

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

 Number of MPI ranks used:   12

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

 Automatically overwriting nprincd with            2
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2022/ 6/ 9 at 23:19:15
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000167  0.00000167    0.0000
          TOT  0.00024787  0.00024787    0.0000
          TOT  0.12065903  0.12065903    0.0000
          TOT  5.38443830  5.38443830    0.0000
          TOT  5.49571895  5.49571895    0.0000
          TOT  5.49899823  5.49899823    0.0000
          TOT  5.49899823  5.49899823    0.0000
          TOT  5.49571895  5.49571895    0.0000
          TOT  5.38443830  5.38443830    0.0000
          TOT  0.12065903  0.12065903    0.0000
          TOT  0.00024787  0.00024787    0.0000
          TOT  0.00000167  0.00000167    0.0000
      ITERATION   1 charge neutrality in unit cell =     0.000256
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5718613059  DOS(E_F) =     2.374840
      ITERATION   1 average rms-error : v+ + v- =  7.9707D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40553201

Iteration finished on 2022/ 6/ 9 at 23:19:20
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000167  0.00000167    0.0000
          TOT  0.00024764  0.00024764    0.0000
          TOT  0.12063579  0.12063579    0.0000
          TOT  5.38427591  5.38427591    0.0000
          TOT  5.49557024  5.49557024    0.0000
          TOT  5.49880937  5.49880937    0.0000
          TOT  5.49880937  5.49880937    0.0000
          TOT  5.49557024  5.49557024    0.0000
          TOT  5.38427591  5.38427591    0.0000
          TOT  0.12063579  0.12063579    0.0000
          TOT  0.00024764  0.00024764    0.0000
          TOT  0.00000167  0.00000167    0.0000
      ITERATION   2 charge neutrality in unit cell =    -0.001838
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5719257776  DOS(E_F) =     2.375126
      ITERATION   2 average rms-error : v+ + v- =  7.9628D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40553648

Iteration finished on 2022/ 6/ 9 at 23:19:25
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000163  0.00000163    0.0000
          TOT  0.00023870  0.00023870    0.0000
          TOT  0.11977666  0.11977666    0.0000
          TOT  5.37805776  5.37805776    0.0000
          TOT  5.49008756  5.49008756    0.0000
          TOT  5.49201179  5.49201179    0.0000
          TOT  5.49201179  5.49201179    0.0000
          TOT  5.49008756  5.49008756    0.0000
          TOT  5.37805776  5.37805776    0.0000
          TOT  0.11977666  0.11977666    0.0000
          TOT  0.00023870  0.00023870    0.0000
          TOT  0.00000163  0.00000163    0.0000
      ITERATION   3 charge neutrality in unit cell =    -0.079304
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5747165830  DOS(E_F) =     2.368002
      ITERATION   3 average rms-error : v+ + v- =  6.5210D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40588190

Iteration finished on 2022/ 6/ 9 at 23:19:30
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000162  0.00000162    0.0000
          TOT  0.00023408  0.00023408    0.0000
          TOT  0.11976051  0.11976051    0.0000
          TOT  5.37689585  5.37689585    0.0000
          TOT  5.48966912  5.48966912    0.0000
          TOT  5.49205901  5.49205901    0.0000
          TOT  5.49205901  5.49205901    0.0000
          TOT  5.48966912  5.48966912    0.0000
          TOT  5.37689585  5.37689585    0.0000
          TOT  0.11976051  0.11976051    0.0000
          TOT  0.00023408  0.00023408    0.0000
          TOT  0.00000162  0.00000162    0.0000
      ITERATION   4 charge neutrality in unit cell =    -0.085519
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5777273733  DOS(E_F) =     2.367022
      ITERATION   4 average rms-error : v+ + v- =  7.0403D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40622689

Iteration finished on 2022/ 6/ 9 at 23:19:36
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00024029  0.00024029    0.0000
          TOT  0.12091383  0.12091383    0.0000
          TOT  5.38398002  5.38398002    0.0000
          TOT  5.49609561  5.49609561    0.0000
          TOT  5.50005431  5.50005431    0.0000
          TOT  5.50005431  5.50005431    0.0000
          TOT  5.49609561  5.49609561    0.0000
          TOT  5.38398002  5.38398002    0.0000
          TOT  0.12091383  0.12091383    0.0000
          TOT  0.00024029  0.00024029    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   5 charge neutrality in unit cell =     0.005143
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5775466066  DOS(E_F) =     2.370865
      ITERATION   5 average rms-error : v+ + v- =  3.9625D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40612564

Iteration finished on 2022/ 6/ 9 at 23:19:41
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00024023  0.00024023    0.0000
          TOT  0.12090622  0.12090622    0.0000
          TOT  5.38393252  5.38393252    0.0000
          TOT  5.49570249  5.49570249    0.0000
          TOT  5.49911722  5.49911722    0.0000
          TOT  5.49911722  5.49911722    0.0000
          TOT  5.49570249  5.49570249    0.0000
          TOT  5.38393252  5.38393252    0.0000
          TOT  0.12090622  0.12090622    0.0000
          TOT  0.00024023  0.00024023    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   6 charge neutrality in unit cell =    -0.000399
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5775606120  DOS(E_F) =     2.372021
      ITERATION   6 average rms-error : v+ + v- =  1.0651D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40612386

Iteration finished on 2022/ 6/ 9 at 23:19:46
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00024006  0.00024006    0.0000
          TOT  0.12087105  0.12087105    0.0000
          TOT  5.38386521  5.38386521    0.0000
          TOT  5.49599420  5.49599420    0.0000
          TOT  5.49953074  5.49953074    0.0000
          TOT  5.49953074  5.49953074    0.0000
          TOT  5.49599420  5.49599420    0.0000
          TOT  5.38386521  5.38386521    0.0000
          TOT  0.12087105  0.12087105    0.0000
          TOT  0.00024006  0.00024006    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   7 charge neutrality in unit cell =     0.002012
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774899204  DOS(E_F) =     2.371407
      ITERATION   7 average rms-error : v+ + v- =  2.8539D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40610942

Iteration finished on 2022/ 6/ 9 at 23:19:51
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00024018  0.00024018    0.0000
          TOT  0.12092497  0.12092497    0.0000
          TOT  5.38437565  5.38437565    0.0000
          TOT  5.49603774  5.49603774    0.0000
          TOT  5.49845568  5.49845568    0.0000
          TOT  5.49845568  5.49845568    0.0000
          TOT  5.49603774  5.49603774    0.0000
          TOT  5.38437565  5.38437565    0.0000
          TOT  0.12092497  0.12092497    0.0000
          TOT  0.00024018  0.00024018    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   8 charge neutrality in unit cell =     0.000143
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774848791  DOS(E_F) =     2.371328
      ITERATION   8 average rms-error : v+ + v- =  1.9366D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607094

Iteration finished on 2022/ 6/ 9 at 23:19:56
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023975  0.00023975    0.0000
          TOT  0.12088030  0.12088030    0.0000
          TOT  5.38376634  5.38376634    0.0000
          TOT  5.49567769  5.49567769    0.0000
          TOT  5.49972645  5.49972645    0.0000
          TOT  5.49972645  5.49972645    0.0000
          TOT  5.49567769  5.49567769    0.0000
          TOT  5.38376634  5.38376634    0.0000
          TOT  0.12088030  0.12088030    0.0000
          TOT  0.00023975  0.00023975    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION   9 charge neutrality in unit cell =     0.001169
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774438132  DOS(E_F) =     2.371690
      ITERATION   9 average rms-error : v+ + v- =  3.3029D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40606791

Iteration finished on 2022/ 6/ 9 at 23:20: 1
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023969  0.00023969    0.0000
          TOT  0.12087040  0.12087040    0.0000
          TOT  5.38370991  5.38370991    0.0000
          TOT  5.49558555  5.49558555    0.0000
          TOT  5.49955995  5.49955995    0.0000
          TOT  5.49955995  5.49955995    0.0000
          TOT  5.49558555  5.49558555    0.0000
          TOT  5.38370991  5.38370991    0.0000
          TOT  0.12087040  0.12087040    0.0000
          TOT  0.00023969  0.00023969    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  10 charge neutrality in unit cell =    -0.000131
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774484293  DOS(E_F) =     2.371952
      ITERATION  10 average rms-error : v+ + v- =  2.9483D-03
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40606789

Iteration finished on 2022/ 6/ 9 at 23:20: 6
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023981  0.00023981    0.0000
          TOT  0.12089607  0.12089607    0.0000
          TOT  5.38413161  5.38413161    0.0000
          TOT  5.49575683  5.49575683    0.0000
          TOT  5.49916066  5.49916066    0.0000
          TOT  5.49916066  5.49916066    0.0000
          TOT  5.49575683  5.49575683    0.0000
          TOT  5.38413161  5.38413161    0.0000
          TOT  0.12089607  0.12089607    0.0000
          TOT  0.00023981  0.00023981    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  11 charge neutrality in unit cell =     0.000747
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774221975  DOS(E_F) =     2.371561
      ITERATION  11 average rms-error : v+ + v- =  6.5981D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607855

Iteration finished on 2022/ 6/ 9 at 23:20:11
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023973  0.00023973    0.0000
          TOT  0.12088259  0.12088259    0.0000
          TOT  5.38406556  5.38406556    0.0000
          TOT  5.49571131  5.49571131    0.0000
          TOT  5.49906988  5.49906988    0.0000
          TOT  5.49906988  5.49906988    0.0000
          TOT  5.49571131  5.49571131    0.0000
          TOT  5.38406556  5.38406556    0.0000
          TOT  0.12088259  0.12088259    0.0000
          TOT  0.00023973  0.00023973    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  12 charge neutrality in unit cell =    -0.000117
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774263132  DOS(E_F) =     2.371722
      ITERATION  12 average rms-error : v+ + v- =  6.1152D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607981

Iteration finished on 2022/ 6/ 9 at 23:20:16
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023982  0.00023982    0.0000
          TOT  0.12090063  0.12090063    0.0000
          TOT  5.38412400  5.38412400    0.0000
          TOT  5.49575629  5.49575629    0.0000
          TOT  5.49893583  5.49893583    0.0000
          TOT  5.49893583  5.49893583    0.0000
          TOT  5.49575629  5.49575629    0.0000
          TOT  5.38412399  5.38412399    0.0000
          TOT  0.12090063  0.12090063    0.0000
          TOT  0.00023982  0.00023982    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  13 charge neutrality in unit cell =    -0.000167
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774321857  DOS(E_F) =     2.371707
      ITERATION  13 average rms-error : v+ + v- =  3.3400D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608289

Iteration finished on 2022/ 6/ 9 at 23:20:22
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023982  0.00023982    0.0000
          TOT  0.12089968  0.12089968    0.0000
          TOT  5.38414038  5.38414038    0.0000
          TOT  5.49576228  5.49576228    0.0000
          TOT  5.49896687  5.49896687    0.0000
          TOT  5.49896688  5.49896688    0.0000
          TOT  5.49576232  5.49576232    0.0000
          TOT  5.38414043  5.38414043    0.0000
          TOT  0.12089969  0.12089969    0.0000
          TOT  0.00023982  0.00023982    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  14 charge neutrality in unit cell =     0.000043
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774306764  DOS(E_F) =     2.371657
      ITERATION  14 average rms-error : v+ + v- =  2.4590D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608259

Iteration finished on 2022/ 6/ 9 at 23:20:27
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023984  0.00023984    0.0000
          TOT  0.12090039  0.12090039    0.0000
          TOT  5.38416837  5.38416837    0.0000
          TOT  5.49577342  5.49577342    0.0000
          TOT  5.49892175  5.49892175    0.0000
          TOT  5.49892177  5.49892177    0.0000
          TOT  5.49577346  5.49577346    0.0000
          TOT  5.38416842  5.38416842    0.0000
          TOT  0.12090040  0.12090040    0.0000
          TOT  0.00023984  0.00023984    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  15 charge neutrality in unit cell =     0.000022
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774299063  DOS(E_F) =     2.371622
      ITERATION  15 average rms-error : v+ + v- =  1.7923D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607972

Iteration finished on 2022/ 6/ 9 at 23:20:32
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089976  0.12089976    0.0000
          TOT  5.38416308  5.38416308    0.0000
          TOT  5.49576970  5.49576970    0.0000
          TOT  5.49892204  5.49892204    0.0000
          TOT  5.49892200  5.49892200    0.0000
          TOT  5.49576960  5.49576960    0.0000
          TOT  5.38416294  5.38416294    0.0000
          TOT  0.12089974  0.12089974    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  16 charge neutrality in unit cell =    -0.000016
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774304807  DOS(E_F) =     2.371632
      ITERATION  16 average rms-error : v+ + v- =  1.6326D-04
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607915

Iteration finished on 2022/ 6/ 9 at 23:20:37
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089795  0.12089795    0.0000
          TOT  5.38414614  5.38414614    0.0000
          TOT  5.49575987  5.49575987    0.0000
          TOT  5.49893745  5.49893745    0.0000
          TOT  5.49893745  5.49893745    0.0000
          TOT  5.49575986  5.49575986    0.0000
          TOT  5.38414613  5.38414613    0.0000
          TOT  0.12089794  0.12089794    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  17 charge neutrality in unit cell =    -0.000069
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774328886  DOS(E_F) =     2.371655
      ITERATION  17 average rms-error : v+ + v- =  6.8921D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607931

Iteration finished on 2022/ 6/ 9 at 23:20:42
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089921  0.12089921    0.0000
          TOT  5.38414996  5.38414996    0.0000
          TOT  5.49576535  5.49576535    0.0000
          TOT  5.49894442  5.49894442    0.0000
          TOT  5.49894442  5.49894442    0.0000
          TOT  5.49576535  5.49576535    0.0000
          TOT  5.38414997  5.38414997    0.0000
          TOT  0.12089921  0.12089921    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  18 charge neutrality in unit cell =     0.000002
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774328287  DOS(E_F) =     2.371643
      ITERATION  18 average rms-error : v+ + v- =  6.2313D-05
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607942

Iteration finished on 2022/ 6/ 9 at 23:20:47
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089840  0.12089840    0.0000
          TOT  5.38414286  5.38414286    0.0000
          TOT  5.49576272  5.49576272    0.0000
          TOT  5.49895788  5.49895788    0.0000
          TOT  5.49895788  5.49895788    0.0000
          TOT  5.49576272  5.49576272    0.0000
          TOT  5.38414286  5.38414286    0.0000
          TOT  0.12089840  0.12089840    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  19 charge neutrality in unit cell =     0.000013
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774323585  DOS(E_F) =     2.371645
      ITERATION  19 average rms-error : v+ + v- =  2.3081D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608002

Iteration finished on 2022/ 6/ 9 at 23:21: 0
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089820  0.12089820    0.0000
          TOT  5.38414173  5.38414173    0.0000
          TOT  5.49576150  5.49576150    0.0000
          TOT  5.49895687  5.49895687    0.0000
          TOT  5.49895687  5.49895687    0.0000
          TOT  5.49576150  5.49576150    0.0000
          TOT  5.38414173  5.38414173    0.0000
          TOT  0.12089820  0.12089820    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  20 charge neutrality in unit cell =    -0.000001
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774323896  DOS(E_F) =     2.371648
      ITERATION  20 average rms-error : v+ + v- =  2.0544D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608043

Iteration finished on 2022/ 6/ 9 at 23:21: 5
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089826  0.12089826    0.0000
          TOT  5.38414124  5.38414124    0.0000
          TOT  5.49576142  5.49576142    0.0000
          TOT  5.49895623  5.49895623    0.0000
          TOT  5.49895623  5.49895623    0.0000
          TOT  5.49576142  5.49576142    0.0000
          TOT  5.38414124  5.38414124    0.0000
          TOT  0.12089826  0.12089826    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  21 charge neutrality in unit cell =    -0.000005
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325827  DOS(E_F) =     2.371650
      ITERATION  21 average rms-error : v+ + v- =  3.0886D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608047

Iteration finished on 2022/ 6/ 9 at 23:21:11
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089834  0.12089834    0.0000
          TOT  5.38414159  5.38414159    0.0000
          TOT  5.49576199  5.49576199    0.0000
          TOT  5.49895692  5.49895692    0.0000
          TOT  5.49895692  5.49895692    0.0000
          TOT  5.49576199  5.49576199    0.0000
          TOT  5.38414159  5.38414159    0.0000
          TOT  0.12089834  0.12089834    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  22 charge neutrality in unit cell =     0.000001
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325379  DOS(E_F) =     2.371648
      ITERATION  22 average rms-error : v+ + v- =  2.0740D-06
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608047

Iteration finished on 2022/ 6/ 9 at 23:21:16
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089833  0.12089833    0.0000
          TOT  5.38414129  5.38414129    0.0000
          TOT  5.49576191  5.49576191    0.0000
          TOT  5.49895711  5.49895711    0.0000
          TOT  5.49895711  5.49895711    0.0000
          TOT  5.49576191  5.49576191    0.0000
          TOT  5.38414129  5.38414129    0.0000
          TOT  0.12089833  0.12089833    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  23 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325213  DOS(E_F) =     2.371649
      ITERATION  23 average rms-error : v+ + v- =  7.2281D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608041

Iteration finished on 2022/ 6/ 9 at 23:21:21
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414122  5.38414122    0.0000
          TOT  5.49576183  5.49576183    0.0000
          TOT  5.49895714  5.49895714    0.0000
          TOT  5.49895714  5.49895714    0.0000
          TOT  5.49576183  5.49576183    0.0000
          TOT  5.38414122  5.38414122    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  24 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325238  DOS(E_F) =     2.371649
      ITERATION  24 average rms-error : v+ + v- =  4.2413D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608008

Iteration finished on 2022/ 6/ 9 at 23:21:26
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414121  5.38414121    0.0000
          TOT  5.49576181  5.49576181    0.0000
          TOT  5.49895714  5.49895714    0.0000
          TOT  5.49895715  5.49895715    0.0000
          TOT  5.49576181  5.49576181    0.0000
          TOT  5.38414121  5.38414121    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  25 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325288  DOS(E_F) =     2.371649
      ITERATION  25 average rms-error : v+ + v- =  4.0005D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608049

Iteration finished on 2022/ 6/ 9 at 23:21:31
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414120  5.38414120    0.0000
          TOT  5.49576181  5.49576181    0.0000
          TOT  5.49895718  5.49895718    0.0000
          TOT  5.49895718  5.49895718    0.0000
          TOT  5.49576181  5.49576181    0.0000
          TOT  5.38414120  5.38414120    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  26 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325322  DOS(E_F) =     2.371649
      ITERATION  26 average rms-error : v+ + v- =  2.6884D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608033

Iteration finished on 2022/ 6/ 9 at 23:21:36
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414121  5.38414121    0.0000
          TOT  5.49576181  5.49576181    0.0000
          TOT  5.49895719  5.49895719    0.0000
          TOT  5.49895719  5.49895719    0.0000
          TOT  5.49576181  5.49576181    0.0000
          TOT  5.38414121  5.38414121    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  27 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325315  DOS(E_F) =     2.371649
      ITERATION  27 average rms-error : v+ + v- =  2.6294D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607993

Iteration finished on 2022/ 6/ 9 at 23:21:41
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414121  5.38414121    0.0000
          TOT  5.49576182  5.49576182    0.0000
          TOT  5.49895720  5.49895720    0.0000
          TOT  5.49895720  5.49895720    0.0000
          TOT  5.49576182  5.49576182    0.0000
          TOT  5.38414121  5.38414121    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  28 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325287  DOS(E_F) =     2.371649
      ITERATION  28 average rms-error : v+ + v- =  2.4206D-07
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608066

Iteration finished on 2022/ 6/ 9 at 23:21:46
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089831  0.12089831    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576179  5.49576179    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49576179  5.49576179    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089831  0.12089831    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  29 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325311  DOS(E_F) =     2.371649
      ITERATION  29 average rms-error : v+ + v- =  2.7222D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608059

Iteration finished on 2022/ 6/ 9 at 23:21:51
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576179  5.49576179    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49576179  5.49576179    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  30 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325330  DOS(E_F) =     2.371649
      ITERATION  30 average rms-error : v+ + v- =  1.5379D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608054

Iteration finished on 2022/ 6/ 9 at 23:21:57
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49895725  5.49895725    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  31 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325335  DOS(E_F) =     2.371649
      ITERATION  31 average rms-error : v+ + v- =  4.3765D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608040

Iteration finished on 2022/ 6/ 9 at 23:22: 2
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.49895725  5.49895725    0.0000
          TOT  5.49895725  5.49895725    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  32 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325325  DOS(E_F) =     2.371649
      ITERATION  32 average rms-error : v+ + v- =  4.7795D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607928

Iteration finished on 2022/ 6/ 9 at 23:22: 7
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.49895725  5.49895725    0.0000
          TOT  5.49895725  5.49895725    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  33 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325319  DOS(E_F) =     2.371649
      ITERATION  33 average rms-error : v+ + v- =  4.3825D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40607983

Iteration finished on 2022/ 6/ 9 at 23:22:12
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  34 charge neutrality in unit cell =    -0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325323  DOS(E_F) =     2.371649
      ITERATION  34 average rms-error : v+ + v- =  2.2482D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608029

Iteration finished on 2022/ 6/ 9 at 23:22:17
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.38414116  5.38414116    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  35 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325323  DOS(E_F) =     2.371649
      ITERATION  35 average rms-error : v+ + v- =  2.2238D-08
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608008

Iteration finished on 2022/ 6/ 9 at 23:22:22
               Ne spin dn  Ne spin up    m_spin
          TOT  0.00000165  0.00000165    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  5.38414117  5.38414117    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49895724  5.49895724    0.0000
          TOT  5.49576180  5.49576180    0.0000
          TOT  5.38414117  5.38414117    0.0000
          TOT  0.12089832  0.12089832    0.0000
          TOT  0.00023983  0.00023983    0.0000
          TOT  0.00000165  0.00000165    0.0000
      ITERATION  36 charge neutrality in unit cell =     0.000000
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.5774325320  DOS(E_F) =     2.371649
      ITERATION  36 average rms-error : v+ + v- =  6.0003D-09
                                        v+ - v- =  0.0000D+00
TOTAL ENERGY in ryd. :          -228017.40608047

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2022/ 6/ 9 at 23:22:27
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 3314 allocations and 3331 deallocations, remaining memory(B):34617354
 Memory occupation peak: 190573 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
