iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: Using InfiniBand for MPI communication.
iffcluster0106: 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_20210416153649

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

 Number of OpenMP threads used:    1

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

 Number of MPI ranks used:   12

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

 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2021/ 4/16 at 15:36:50
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05913657  2.91211369   -2.1470
      ITERATION   1 charge neutrality in unit cell =    -0.028750
                    TOTAL mag. moment in unit cell =    -2.147023
                new E FERMI   0.6541768928  DOS(E_F) =    15.690563
      ITERATION   1 average rms-error : v+ + v- =  6.0368D-02
                                        v+ - v- =  3.0496D-04
TOTAL ENERGY in ryd. :            -2541.12565889

Iteration finished on 2021/ 4/16 at 15:36:52
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05839361  2.91091288   -2.1475
      ITERATION   2 charge neutrality in unit cell =    -0.030694
                    TOTAL mag. moment in unit cell =    -2.147481
                new E FERMI   0.6561328141  DOS(E_F) =    15.692610
      ITERATION   2 average rms-error : v+ + v- =  5.8092D-02
                                        v+ - v- =  1.7485D-04
TOTAL ENERGY in ryd. :            -2541.12583711

Iteration finished on 2021/ 4/16 at 15:36:55
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05800217  2.91104053   -2.1470
      ITERATION   3 charge neutrality in unit cell =    -0.030957
                    TOTAL mag. moment in unit cell =    -2.146962
                new E FERMI   0.6581064141  DOS(E_F) =    15.685700
      ITERATION   3 average rms-error : v+ + v- =  5.5896D-02
                                        v+ - v- =  1.1015D-04
TOTAL ENERGY in ryd. :            -2541.12598818

Iteration finished on 2021/ 4/16 at 15:36:58
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05796024  2.91185629   -2.1461
      ITERATION   4 charge neutrality in unit cell =    -0.030183
                    TOTAL mag. moment in unit cell =    -2.146104
                new E FERMI   0.6600324860  DOS(E_F) =    15.671000
      ITERATION   4 average rms-error : v+ + v- =  5.3804D-02
                                        v+ - v- =  8.0300D-05
TOTAL ENERGY in ryd. :            -2541.12611295

Iteration finished on 2021/ 4/16 at 15:37: 0
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05816113  2.91296009   -2.1452
      ITERATION   5 charge neutrality in unit cell =    -0.028879
                    TOTAL mag. moment in unit cell =    -2.145201
                new E FERMI   0.6618775515  DOS(E_F) =    15.651897
      ITERATION   5 average rms-error : v+ + v- =  5.1822D-02
                                        v+ - v- =  6.5638D-05
TOTAL ENERGY in ryd. :            -2541.12621441

Iteration finished on 2021/ 4/16 at 15:37: 3
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05851073  2.91412895   -2.1444
      ITERATION   6 charge neutrality in unit cell =    -0.027360
                    TOTAL mag. moment in unit cell =    -2.144382
                new E FERMI   0.6636279280  DOS(E_F) =    15.631110
      ITERATION   6 average rms-error : v+ + v- =  4.9948D-02
                                        v+ - v- =  5.6463D-05
TOTAL ENERGY in ryd. :            -2541.12629635

Iteration finished on 2021/ 4/16 at 15:37: 5
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05894475  2.91525070   -2.1437
      ITERATION   7 charge neutrality in unit cell =    -0.025805
                    TOTAL mag. moment in unit cell =    -2.143694
                new E FERMI   0.6652809714  DOS(E_F) =    15.610330
      ITERATION   7 average rms-error : v+ + v- =  4.8176D-02
                                        v+ - v- =  4.9342D-05
TOTAL ENERGY in ryd. :            -2541.12636240

Iteration finished on 2021/ 4/16 at 15:37: 8
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05942248  2.91627625   -2.1431
      ITERATION   8 charge neutrality in unit cell =    -0.024301
                    TOTAL mag. moment in unit cell =    -2.143146
                new E FERMI   0.6668396964  DOS(E_F) =    15.590480
      ITERATION   8 average rms-error : v+ + v- =  4.6497D-02
                                        v+ - v- =  4.3341D-05
TOTAL ENERGY in ryd. :            -2541.12641575

Iteration finished on 2021/ 4/16 at 15:37:11
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05991868  2.91719008   -2.1427
      ITERATION   9 charge neutrality in unit cell =    -0.022891
                    TOTAL mag. moment in unit cell =    -2.142729
                new E FERMI   0.6683097228  DOS(E_F) =    15.571993
      ITERATION   9 average rms-error : v+ + v- =  4.4903D-02
                                        v+ - v- =  3.8239D-05
TOTAL ENERGY in ryd. :            -2541.12645899

Iteration finished on 2021/ 4/16 at 15:37:13
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06041790  2.91799330   -2.1424
      ITERATION  10 charge neutrality in unit cell =    -0.021589
                    TOTAL mag. moment in unit cell =    -2.142425
                new E FERMI   0.6696976217  DOS(E_F) =    15.555025
      ITERATION  10 average rms-error : v+ + v- =  4.3386D-02
                                        v+ - v- =  3.3950D-05
TOTAL ENERGY in ryd. :            -2541.12649419

Iteration finished on 2021/ 4/16 at 15:37:16
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06091080  2.91869453   -2.1422
      ITERATION  11 charge neutrality in unit cell =    -0.020395
                    TOTAL mag. moment in unit cell =    -2.142216
                new E FERMI   0.6710100559  DOS(E_F) =    15.539575
      ITERATION  11 average rms-error : v+ + v- =  4.1940D-02
                                        v+ - v- =  3.0384D-05
TOTAL ENERGY in ryd. :            -2541.12652296

Iteration finished on 2021/ 4/16 at 15:37:19
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06139193  2.91930507   -2.1421
      ITERATION  12 charge neutrality in unit cell =    -0.019303
                    TOTAL mag. moment in unit cell =    -2.142087
                new E FERMI   0.6722533601  DOS(E_F) =    15.525566
      ITERATION  12 average rms-error : v+ + v- =  4.0558D-02
                                        v+ - v- =  2.7438D-05
TOTAL ENERGY in ryd. :            -2541.12654656

Iteration finished on 2021/ 4/16 at 15:37:21
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06185827  2.91983653   -2.1420
      ITERATION  13 charge neutrality in unit cell =    -0.018305
                    TOTAL mag. moment in unit cell =    -2.142022
                new E FERMI   0.6734333599  DOS(E_F) =    15.512883
      ITERATION  13 average rms-error : v+ + v- =  3.9235D-02
                                        v+ - v- =  2.5007D-05
TOTAL ENERGY in ryd. :            -2541.12656599

Iteration finished on 2021/ 4/16 at 15:37:24
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06230833  2.92029976   -2.1420
      ITERATION  14 charge neutrality in unit cell =    -0.017392
                    TOTAL mag. moment in unit cell =    -2.142009
                new E FERMI   0.6745553169  DOS(E_F) =    15.501400
      ITERATION  14 average rms-error : v+ + v- =  3.7967D-02
                                        v+ - v- =  2.2990D-05
TOTAL ENERGY in ryd. :            -2541.12658201

Iteration finished on 2021/ 4/16 at 15:37:27
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06274158  2.92070441   -2.1420
      ITERATION  15 charge neutrality in unit cell =    -0.016554
                    TOTAL mag. moment in unit cell =    -2.142037
                new E FERMI   0.6756239381  DOS(E_F) =    15.490992
      ITERATION  15 average rms-error : v+ + v- =  3.6750D-02
                                        v+ - v- =  2.1305D-05
TOTAL ENERGY in ryd. :            -2541.12659523

Iteration finished on 2021/ 4/16 at 15:37:29
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06315807  2.92105885   -2.1421
      ITERATION  16 charge neutrality in unit cell =    -0.015783
                    TOTAL mag. moment in unit cell =    -2.142099
                new E FERMI   0.6766434152  DOS(E_F) =    15.481541
      ITERATION  16 average rms-error : v+ + v- =  3.5580D-02
                                        v+ - v- =  1.9882D-05
TOTAL ENERGY in ryd. :            -2541.12660613

Iteration finished on 2021/ 4/16 at 15:37:32
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06355817  2.92137025   -2.1422
      ITERATION  17 charge neutrality in unit cell =    -0.015072
                    TOTAL mag. moment in unit cell =    -2.142188
                new E FERMI   0.6776174752  DOS(E_F) =    15.472941
      ITERATION  17 average rms-error : v+ + v- =  3.4454D-02
                                        v+ - v- =  1.8666D-05
TOTAL ENERGY in ryd. :            -2541.12661508

Iteration finished on 2021/ 4/16 at 15:37:35
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06394248  2.92164470   -2.1423
      ITERATION  18 charge neutrality in unit cell =    -0.014413
                    TOTAL mag. moment in unit cell =    -2.142298
                new E FERMI   0.6785494330  DOS(E_F) =    15.465094
      ITERATION  18 average rms-error : v+ + v- =  3.3370D-02
                                        v+ - v- =  1.7613D-05
TOTAL ENERGY in ryd. :            -2541.12662241

Iteration finished on 2021/ 4/16 at 15:37:37
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06431167  2.92188737   -2.1424
      ITERATION  19 charge neutrality in unit cell =    -0.013801
                    TOTAL mag. moment in unit cell =    -2.142424
                new E FERMI   0.6794422416  DOS(E_F) =    15.457916
      ITERATION  19 average rms-error : v+ + v- =  3.2325D-02
                                        v+ - v- =  1.6692D-05
TOTAL ENERGY in ryd. :            -2541.12662835

Iteration finished on 2021/ 4/16 at 15:37:40
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06466646  2.92210263   -2.1426
      ITERATION  20 charge neutrality in unit cell =    -0.013231
                    TOTAL mag. moment in unit cell =    -2.142564
                new E FERMI   0.6802985379  DOS(E_F) =    15.451329
      ITERATION  20 average rms-error : v+ + v- =  3.1317D-02
                                        v+ - v- =  1.5875D-05
TOTAL ENERGY in ryd. :            -2541.12663312

Iteration finished on 2021/ 4/16 at 15:37:42
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06500757  2.92229419   -2.1427
      ITERATION  21 charge neutrality in unit cell =    -0.012698
                    TOTAL mag. moment in unit cell =    -2.142713
                new E FERMI   0.6811206825  DOS(E_F) =    15.445268
      ITERATION  21 average rms-error : v+ + v- =  3.0344D-02
                                        v+ - v- =  1.5143D-05
TOTAL ENERGY in ryd. :            -2541.12663687

Iteration finished on 2021/ 4/16 at 15:37:45
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06533572  2.92246520   -2.1429
      ITERATION  22 charge neutrality in unit cell =    -0.012199
                    TOTAL mag. moment in unit cell =    -2.142871
                new E FERMI   0.6819107953  DOS(E_F) =    15.439673
      ITERATION  22 average rms-error : v+ + v- =  2.9405D-02
                                        v+ - v- =  1.4481D-05
TOTAL ENERGY in ryd. :            -2541.12663977

Iteration finished on 2021/ 4/16 at 15:37:48
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06565158  2.92261835   -2.1430
      ITERATION  23 charge neutrality in unit cell =    -0.011730
                    TOTAL mag. moment in unit cell =    -2.143033
                new E FERMI   0.6826707860  DOS(E_F) =    15.434494
      ITERATION  23 average rms-error : v+ + v- =  2.8497D-02
                                        v+ - v- =  1.3876D-05
TOTAL ENERGY in ryd. :            -2541.12664192

Iteration finished on 2021/ 4/16 at 15:37:50
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06595581  2.92275592   -2.1432
      ITERATION  24 charge neutrality in unit cell =    -0.011288
                    TOTAL mag. moment in unit cell =    -2.143200
                new E FERMI   0.6834023803  DOS(E_F) =    15.429686
      ITERATION  24 average rms-error : v+ + v- =  2.7620D-02
                                        v+ - v- =  1.3320D-05
TOTAL ENERGY in ryd. :            -2541.12664341

Iteration finished on 2021/ 4/16 at 15:37:53
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06624900  2.92287988   -2.1434
      ITERATION  25 charge neutrality in unit cell =    -0.010871
                    TOTAL mag. moment in unit cell =    -2.143369
                new E FERMI   0.6841071433  DOS(E_F) =    15.425208
      ITERATION  25 average rms-error : v+ + v- =  2.6772D-02
                                        v+ - v- =  1.2804D-05
TOTAL ENERGY in ryd. :            -2541.12664435

Iteration finished on 2021/ 4/16 at 15:37:56
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06653174  2.92299190   -2.1435
      ITERATION  26 charge neutrality in unit cell =    -0.010476
                    TOTAL mag. moment in unit cell =    -2.143540
                new E FERMI   0.6847864989  DOS(E_F) =    15.421026
      ITERATION  26 average rms-error : v+ + v- =  2.5951D-02
                                        v+ - v- =  1.2323D-05
TOTAL ENERGY in ryd. :            -2541.12664480

Iteration finished on 2021/ 4/16 at 15:37:58
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06680454  2.92309343   -2.1437
      ITERATION  27 charge neutrality in unit cell =    -0.010102
                    TOTAL mag. moment in unit cell =    -2.143711
                new E FERMI   0.6854417465  DOS(E_F) =    15.417111
      ITERATION  27 average rms-error : v+ + v- =  2.5157D-02
                                        v+ - v- =  1.1873D-05
TOTAL ENERGY in ryd. :            -2541.12664482

Iteration finished on 2021/ 4/16 at 15:38: 1
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06706790  2.92318572   -2.1439
      ITERATION  28 charge neutrality in unit cell =    -0.009746
                    TOTAL mag. moment in unit cell =    -2.143882
                new E FERMI   0.6860740765  DOS(E_F) =    15.413434
      ITERATION  28 average rms-error : v+ + v- =  2.4389D-02
                                        v+ - v- =  1.1448D-05
TOTAL ENERGY in ryd. :            -2541.12664447

Iteration finished on 2021/ 4/16 at 15:38: 3
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06732229  2.92326984   -2.1441
      ITERATION  29 charge neutrality in unit cell =    -0.009408
                    TOTAL mag. moment in unit cell =    -2.144052
                new E FERMI   0.6866845823  DOS(E_F) =    15.409973
      ITERATION  29 average rms-error : v+ + v- =  2.3645D-02
                                        v+ - v- =  1.1047D-05
TOTAL ENERGY in ryd. :            -2541.12664379

Iteration finished on 2021/ 4/16 at 15:38: 6
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06756811  2.92334671   -2.1442
      ITERATION  30 charge neutrality in unit cell =    -0.009085
                    TOTAL mag. moment in unit cell =    -2.144221
                new E FERMI   0.6872742719  DOS(E_F) =    15.406707
      ITERATION  30 average rms-error : v+ + v- =  2.2925D-02
                                        v+ - v- =  1.0667D-05
TOTAL ENERGY in ryd. :            -2541.12664284

Iteration finished on 2021/ 4/16 at 15:38: 9
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06780578  2.92341716   -2.1444
      ITERATION  31 charge neutrality in unit cell =    -0.008777
                    TOTAL mag. moment in unit cell =    -2.144389
                new E FERMI   0.6878440773  DOS(E_F) =    15.403618
      ITERATION  31 average rms-error : v+ + v- =  2.2228D-02
                                        v+ - v- =  1.0305D-05
TOTAL ENERGY in ryd. :            -2541.12664163

Iteration finished on 2021/ 4/16 at 15:38:11
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06803565  2.92348187   -2.1446
      ITERATION  32 charge neutrality in unit cell =    -0.008482
                    TOTAL mag. moment in unit cell =    -2.144554
                new E FERMI   0.6883948628  DOS(E_F) =    15.400690
      ITERATION  32 average rms-error : v+ + v- =  2.1552D-02
                                        v+ - v- =  9.9600D-06
TOTAL ENERGY in ryd. :            -2541.12664021

Iteration finished on 2021/ 4/16 at 15:38:14
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06825807  2.92354147   -2.1447
      ITERATION  33 charge neutrality in unit cell =    -0.008200
                    TOTAL mag. moment in unit cell =    -2.144717
                new E FERMI   0.6889274323  DOS(E_F) =    15.397908
      ITERATION  33 average rms-error : v+ + v- =  2.0898D-02
                                        v+ - v- =  9.6303D-06
TOTAL ENERGY in ryd. :            -2541.12663861

Iteration finished on 2021/ 4/16 at 15:38:17
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06847335  2.92359649   -2.1449
      ITERATION  34 charge neutrality in unit cell =    -0.007930
                    TOTAL mag. moment in unit cell =    -2.144877
                new E FERMI   0.6894425358  DOS(E_F) =    15.395261
      ITERATION  34 average rms-error : v+ + v- =  2.0264D-02
                                        v+ - v- =  9.3147D-06
TOTAL ENERGY in ryd. :            -2541.12663684

Iteration finished on 2021/ 4/16 at 15:38:19
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06868179  2.92364740   -2.1450
      ITERATION  35 charge neutrality in unit cell =    -0.007671
                    TOTAL mag. moment in unit cell =    -2.145034
                new E FERMI   0.6899408748  DOS(E_F) =    15.392737
      ITERATION  35 average rms-error : v+ + v- =  1.9650D-02
                                        v+ - v- =  9.0121D-06
TOTAL ENERGY in ryd. :            -2541.12663494

Iteration finished on 2021/ 4/16 at 15:38:22
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06888367  2.92369461   -2.1452
      ITERATION  36 charge neutrality in unit cell =    -0.007422
                    TOTAL mag. moment in unit cell =    -2.145189
                new E FERMI   0.6904231071  DOS(E_F) =    15.390327
      ITERATION  36 average rms-error : v+ + v- =  1.9055D-02
                                        v+ - v- =  8.7216D-06
TOTAL ENERGY in ryd. :            -2541.12663292

Iteration finished on 2021/ 4/16 at 15:38:24
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06907924  2.92373849   -2.1453
      ITERATION  37 charge neutrality in unit cell =    -0.007182
                    TOTAL mag. moment in unit cell =    -2.145341
                new E FERMI   0.6908898513  DOS(E_F) =    15.388022
      ITERATION  37 average rms-error : v+ + v- =  1.8478D-02
                                        v+ - v- =  8.4423D-06
TOTAL ENERGY in ryd. :            -2541.12663079

Iteration finished on 2021/ 4/16 at 15:38:27
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06926875  2.92377934   -2.1455
      ITERATION  38 charge neutrality in unit cell =    -0.006952
                    TOTAL mag. moment in unit cell =    -2.145489
                new E FERMI   0.6913416903  DOS(E_F) =    15.385813
      ITERATION  38 average rms-error : v+ + v- =  1.7919D-02
                                        v+ - v- =  8.1736D-06
TOTAL ENERGY in ryd. :            -2541.12662859

Iteration finished on 2021/ 4/16 at 15:38:30
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06945242  2.92381745   -2.1456
      ITERATION  39 charge neutrality in unit cell =    -0.006730
                    TOTAL mag. moment in unit cell =    -2.145635
                new E FERMI   0.6917791747  DOS(E_F) =    15.383695
      ITERATION  39 average rms-error : v+ + v- =  1.7378D-02
                                        v+ - v- =  7.9148D-06
TOTAL ENERGY in ryd. :            -2541.12662631

Iteration finished on 2021/ 4/16 at 15:38:32
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06963047  2.92385307   -2.1458
      ITERATION  40 charge neutrality in unit cell =    -0.006516
                    TOTAL mag. moment in unit cell =    -2.145777
                new E FERMI   0.6922028255  DOS(E_F) =    15.381661
      ITERATION  40 average rms-error : v+ + v- =  1.6853D-02
                                        v+ - v- =  7.6653D-06
TOTAL ENERGY in ryd. :            -2541.12662397

Iteration finished on 2021/ 4/16 at 15:38:35
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06980310  2.92388643   -2.1459
      ITERATION  41 charge neutrality in unit cell =    -0.006310
                    TOTAL mag. moment in unit cell =    -2.145917
                new E FERMI   0.6926131370  DOS(E_F) =    15.379706
      ITERATION  41 average rms-error : v+ + v- =  1.6343D-02
                                        v+ - v- =  7.4247D-06
TOTAL ENERGY in ryd. :            -2541.12662159

Iteration finished on 2021/ 4/16 at 15:38:38
               Ne spin dn  Ne spin up    m_spin
          TOT  5.06997050  2.92391771   -2.1461
      ITERATION  42 charge neutrality in unit cell =    -0.006112
                    TOTAL mag. moment in unit cell =    -2.146053
                new E FERMI   0.6930105788  DOS(E_F) =    15.377824
      ITERATION  42 average rms-error : v+ + v- =  1.5850D-02
                                        v+ - v- =  7.1925D-06
TOTAL ENERGY in ryd. :            -2541.12661918

Iteration finished on 2021/ 4/16 at 15:38:40
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07013285  2.92394709   -2.1462
      ITERATION  43 charge neutrality in unit cell =    -0.005920
                    TOTAL mag. moment in unit cell =    -2.146186
                new E FERMI   0.6933955978  DOS(E_F) =    15.376012
      ITERATION  43 average rms-error : v+ + v- =  1.5371D-02
                                        v+ - v- =  6.9683D-06
TOTAL ENERGY in ryd. :            -2541.12661673

Iteration finished on 2021/ 4/16 at 15:38:43
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07029032  2.92397474   -2.1463
      ITERATION  44 charge neutrality in unit cell =    -0.005735
                    TOTAL mag. moment in unit cell =    -2.146316
                new E FERMI   0.6937686201  DOS(E_F) =    15.374264
      ITERATION  44 average rms-error : v+ + v- =  1.4908D-02
                                        v+ - v- =  6.7517D-06
TOTAL ENERGY in ryd. :            -2541.12661427

Iteration finished on 2021/ 4/16 at 15:38:45
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07044307  2.92400078   -2.1464
      ITERATION  45 charge neutrality in unit cell =    -0.005556
                    TOTAL mag. moment in unit cell =    -2.146442
                new E FERMI   0.6941300526  DOS(E_F) =    15.372578
      ITERATION  45 average rms-error : v+ + v- =  1.4458D-02
                                        v+ - v- =  6.5424D-06
TOTAL ENERGY in ryd. :            -2541.12661180

Iteration finished on 2021/ 4/16 at 15:38:48
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07059126  2.92402535   -2.1466
      ITERATION  46 charge neutrality in unit cell =    -0.005383
                    TOTAL mag. moment in unit cell =    -2.146566
                new E FERMI   0.6944802840  DOS(E_F) =    15.370951
      ITERATION  46 average rms-error : v+ + v- =  1.4022D-02
                                        v+ - v- =  6.3400D-06
TOTAL ENERGY in ryd. :            -2541.12660932

Iteration finished on 2021/ 4/16 at 15:38:51
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07073504  2.92404855   -2.1467
      ITERATION  47 charge neutrality in unit cell =    -0.005216
                    TOTAL mag. moment in unit cell =    -2.146686
                new E FERMI   0.6948196867  DOS(E_F) =    15.369378
      ITERATION  47 average rms-error : v+ + v- =  1.3599D-02
                                        v+ - v- =  6.1443D-06
TOTAL ENERGY in ryd. :            -2541.12660684

Iteration finished on 2021/ 4/16 at 15:38:53
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07087455  2.92407049   -2.1468
      ITERATION  48 charge neutrality in unit cell =    -0.005055
                    TOTAL mag. moment in unit cell =    -2.146804
                new E FERMI   0.6951486175  DOS(E_F) =    15.367859
      ITERATION  48 average rms-error : v+ + v- =  1.3189D-02
                                        v+ - v- =  5.9550D-06
TOTAL ENERGY in ryd. :            -2541.12660437

Iteration finished on 2021/ 4/16 at 15:38:56
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07100992  2.92409126   -2.1469
      ITERATION  49 charge neutrality in unit cell =    -0.004899
                    TOTAL mag. moment in unit cell =    -2.146919
                new E FERMI   0.6954674186  DOS(E_F) =    15.366389
      ITERATION  49 average rms-error : v+ + v- =  1.2791D-02
                                        v+ - v- =  5.7719D-06
TOTAL ENERGY in ryd. :            -2541.12660191

Iteration finished on 2021/ 4/16 at 15:38:59
               Ne spin dn  Ne spin up    m_spin
          TOT  5.07114128  2.92411094   -2.1470
      ITERATION  50 charge neutrality in unit cell =    -0.004748
                    TOTAL mag. moment in unit cell =    -2.147030
                new E FERMI   0.6957764189  DOS(E_F) =    15.364967
      ITERATION  50 average rms-error : v+ + v- =  1.2406D-02
                                        v+ - v- =  5.5946D-06
TOTAL ENERGY in ryd. :            -2541.12659947

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2021/ 4/16 at 15:39: 1
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1745 allocations and 1720 deallocations, remaining memory(B):34193862
 Memory occupation peak: 83396 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
