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_20210416153238

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

 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 15:32:38
               Ne spin dn  Ne spin up    m_spin
          TOT  2.93667903  2.93667903    0.0000
      ITERATION   1 charge neutrality in unit cell =    -2.126642
                    TOTAL mag. moment in unit cell =     0.000000
                new E FERMI   0.4592410000  DOS(E_F) =    17.749228
      ITERATION   1 average rms-error : v+ + v- =  3.4579D-01
                                        v+ - v- =  4.6279D-06
TOTAL ENERGY in ryd. :            -2539.28477917

Iteration finished on 2021/ 4/16 at 15:32:41
               Ne spin dn  Ne spin up    m_spin
          TOT  4.18651745  4.18651742   -0.0000
      ITERATION   2 charge neutrality in unit cell =     0.373035
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.4517793380  DOS(E_F) =    38.469246
      ITERATION   2 average rms-error : v+ + v- =  2.9988D-01
                                        v+ - v- =  1.8512D-06
TOTAL ENERGY in ryd. :            -2541.07781477

Iteration finished on 2021/ 4/16 at 15:32:43
               Ne spin dn  Ne spin up    m_spin
          TOT  3.61642096  3.61642092   -0.0000
      ITERATION   3 charge neutrality in unit cell =    -0.767158
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.4567997816  DOS(E_F) =    35.158339
      ITERATION   3 average rms-error : v+ + v- =  2.0773D-01
                                        v+ - v- =  7.4047D-07
TOTAL ENERGY in ryd. :            -2540.55096280

Iteration finished on 2021/ 4/16 at 15:32:46
               Ne spin dn  Ne spin up    m_spin
          TOT  3.86856952  3.86856945   -0.0000
      ITERATION   4 charge neutrality in unit cell =    -0.262861
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.4637361770  DOS(E_F) =    37.895913
      ITERATION   4 average rms-error : v+ + v- =  2.6656D-01
                                        v+ - v- =  2.9619D-07
TOTAL ENERGY in ryd. :            -2541.05809507

Iteration finished on 2021/ 4/16 at 15:32:49
               Ne spin dn  Ne spin up    m_spin
          TOT  3.73400943  3.73400932   -0.0000
      ITERATION   5 charge neutrality in unit cell =    -0.531981
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.4782250458  DOS(E_F) =    36.716548
      ITERATION   5 average rms-error : v+ + v- =  2.5381D-01
                                        v+ - v- =  1.1848D-07
TOTAL ENERGY in ryd. :            -2541.06786352

Iteration finished on 2021/ 4/16 at 15:32:51
               Ne spin dn  Ne spin up    m_spin
          TOT  3.81875049  3.81875032   -0.0000
      ITERATION   6 charge neutrality in unit cell =    -0.362499
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.4879611955  DOS(E_F) =    37.232295
      ITERATION   6 average rms-error : v+ + v- =  2.4346D-01
                                        v+ - v- =  4.7408D-08
TOTAL ENERGY in ryd. :            -2541.07033829

Iteration finished on 2021/ 4/16 at 15:32:54
               Ne spin dn  Ne spin up    m_spin
          TOT  3.80411026  3.80410999   -0.0000
      ITERATION   7 charge neutrality in unit cell =    -0.391780
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.4985594947  DOS(E_F) =    36.966286
      ITERATION   7 average rms-error : v+ + v- =  2.3324D-01
                                        v+ - v- =  1.9055D-08
TOTAL ENERGY in ryd. :            -2541.07452803

Iteration finished on 2021/ 4/16 at 15:32:57
               Ne spin dn  Ne spin up    m_spin
          TOT  3.83122403  3.83122362   -0.0000
      ITERATION   8 charge neutrality in unit cell =    -0.337552
                    TOTAL mag. moment in unit cell =    -0.000000
                new E FERMI   0.5076781488  DOS(E_F) =    37.017782
      ITERATION   8 average rms-error : v+ + v- =  2.2401D-01
                                        v+ - v- =  8.1463D-09
TOTAL ENERGY in ryd. :            -2541.07695678

Iteration finished on 2021/ 4/16 at 15:32:59
               Ne spin dn  Ne spin up    m_spin
          TOT  3.83808078  3.83808014   -0.0000
      ITERATION   9 charge neutrality in unit cell =    -0.323839
                    TOTAL mag. moment in unit cell =    -0.000001
                new E FERMI   0.5164451871  DOS(E_F) =    36.938254
      ITERATION   9 average rms-error : v+ + v- =  2.1531D-01
                                        v+ - v- =  5.4971D-09
TOTAL ENERGY in ryd. :            -2541.07920265

Iteration finished on 2021/ 4/16 at 15:33: 2
               Ne spin dn  Ne spin up    m_spin
          TOT  3.85150513  3.85150414   -0.0000
      ITERATION  10 charge neutrality in unit cell =    -0.296991
                    TOTAL mag. moment in unit cell =    -0.000001
                new E FERMI   0.5244895009  DOS(E_F) =    36.919336
      ITERATION  10 average rms-error : v+ + v- =  2.0721D-01
                                        v+ - v- =  7.1670D-09
TOTAL ENERGY in ryd. :            -2541.08084327

Iteration finished on 2021/ 4/16 at 15:33: 5
               Ne spin dn  Ne spin up    m_spin
          TOT  3.86040626  3.86040473   -0.0000
      ITERATION  11 charge neutrality in unit cell =    -0.279189
                    TOTAL mag. moment in unit cell =    -0.000002
                new E FERMI   0.5320586203  DOS(E_F) =    36.885269
      ITERATION  11 average rms-error : v+ + v- =  1.9960D-01
                                        v+ - v- =  1.0892D-08
TOTAL ENERGY in ryd. :            -2541.08220298

Iteration finished on 2021/ 4/16 at 15:33: 7
               Ne spin dn  Ne spin up    m_spin
          TOT  3.86966361  3.86966124   -0.0000
      ITERATION  12 charge neutrality in unit cell =    -0.260675
                    TOTAL mag. moment in unit cell =    -0.000002
                new E FERMI   0.5391292171  DOS(E_F) =    36.867488
      ITERATION  12 average rms-error : v+ + v- =  1.9243D-01
                                        v+ - v- =  1.6774D-08
TOTAL ENERGY in ryd. :            -2541.08327968

Iteration finished on 2021/ 4/16 at 15:33:10
               Ne spin dn  Ne spin up    m_spin
          TOT  3.87746506  3.87746140   -0.0000
      ITERATION  13 charge neutrality in unit cell =    -0.245074
                    TOTAL mag. moment in unit cell =    -0.000004
                new E FERMI   0.5457793280  DOS(E_F) =    36.852550
      ITERATION  13 average rms-error : v+ + v- =  1.8564D-01
                                        v+ - v- =  2.5864D-08
TOTAL ENERGY in ryd. :            -2541.08416555

Iteration finished on 2021/ 4/16 at 15:33:13
               Ne spin dn  Ne spin up    m_spin
          TOT  3.88473388  3.88472822   -0.0000
      ITERATION  14 charge neutrality in unit cell =    -0.230538
                    TOTAL mag. moment in unit cell =    -0.000006
                new E FERMI   0.5520363432  DOS(E_F) =    36.844708
      ITERATION  14 average rms-error : v+ + v- =  1.7920D-01
                                        v+ - v- =  3.9904D-08
TOTAL ENERGY in ryd. :            -2541.08489310

Iteration finished on 2021/ 4/16 at 15:33:15
               Ne spin dn  Ne spin up    m_spin
          TOT  3.89123906  3.89123032   -0.0000
      ITERATION  15 charge neutrality in unit cell =    -0.217531
                    TOTAL mag. moment in unit cell =    -0.000009
                new E FERMI   0.5579409287  DOS(E_F) =    36.840963
      ITERATION  15 average rms-error : v+ + v- =  1.7307D-01
                                        v+ - v- =  6.1604D-08
TOTAL ENERGY in ryd. :            -2541.08550031

Iteration finished on 2021/ 4/16 at 15:33:18
               Ne spin dn  Ne spin up    m_spin
          TOT  3.89719899  3.89718548   -0.0000
      ITERATION  16 charge neutrality in unit cell =    -0.205616
                    TOTAL mag. moment in unit cell =    -0.000014
                new E FERMI   0.5635220403  DOS(E_F) =    36.841322
      ITERATION  16 average rms-error : v+ + v- =  1.6723D-01
                                        v+ - v- =  9.5168D-08
TOTAL ENERGY in ryd. :            -2541.08601063

Iteration finished on 2021/ 4/16 at 15:33:20
               Ne spin dn  Ne spin up    m_spin
          TOT  3.90262950  3.90260861   -0.0000
      ITERATION  17 charge neutrality in unit cell =    -0.194762
                    TOTAL mag. moment in unit cell =    -0.000021
                new E FERMI   0.5688080578  DOS(E_F) =    36.844731
      ITERATION  17 average rms-error : v+ + v- =  1.6165D-01
                                        v+ - v- =  1.4712D-07
TOTAL ENERGY in ryd. :            -2541.08644393

Iteration finished on 2021/ 4/16 at 15:33:23
               Ne spin dn  Ne spin up    m_spin
          TOT  3.90761392  3.90758159   -0.0000
      ITERATION  18 charge neutrality in unit cell =    -0.184804
                    TOTAL mag. moment in unit cell =    -0.000032
                new E FERMI   0.5738230072  DOS(E_F) =    36.850718
      ITERATION  18 average rms-error : v+ + v- =  1.5631D-01
                                        v+ - v- =  2.2761D-07
TOTAL ENERGY in ryd. :            -2541.08681478

Iteration finished on 2021/ 4/16 at 15:33:26
               Ne spin dn  Ne spin up    m_spin
          TOT  3.91219598  3.91214592   -0.0001
      ITERATION  19 charge neutrality in unit cell =    -0.175658
                    TOTAL mag. moment in unit cell =    -0.000050
                new E FERMI   0.5785887201  DOS(E_F) =    36.858724
      ITERATION  19 average rms-error : v+ + v- =  1.5119D-01
                                        v+ - v- =  3.5240D-07
TOTAL ENERGY in ryd. :            -2541.08713477

Iteration finished on 2021/ 4/16 at 15:33:28
               Ne spin dn  Ne spin up    m_spin
          TOT  3.91642589  3.91634833   -0.0001
      ITERATION  20 charge neutrality in unit cell =    -0.167226
                    TOTAL mag. moment in unit cell =    -0.000078
                new E FERMI   0.5831244748  DOS(E_F) =    36.868348
      ITERATION  20 average rms-error : v+ + v- =  1.4629D-01
                                        v+ - v- =  5.4604D-07
TOTAL ENERGY in ryd. :            -2541.08741287

Iteration finished on 2021/ 4/16 at 15:33:31
               Ne spin dn  Ne spin up    m_spin
          TOT  3.92034373  3.92022347   -0.0001
      ITERATION  21 charge neutrality in unit cell =    -0.159433
                    TOTAL mag. moment in unit cell =    -0.000120
                new E FERMI   0.5874475796  DOS(E_F) =    36.879234
      ITERATION  21 average rms-error : v+ + v- =  1.4157D-01
                                        v+ - v- =  8.4676D-07
TOTAL ENERGY in ryd. :            -2541.08765618

Iteration finished on 2021/ 4/16 at 15:33:33
               Ne spin dn  Ne spin up    m_spin
          TOT  3.92398826  3.92380167   -0.0002
      ITERATION  22 charge neutrality in unit cell =    -0.152210
                    TOTAL mag. moment in unit cell =    -0.000187
                new E FERMI   0.5915735097  DOS(E_F) =    36.891094
      ITERATION  22 average rms-error : v+ + v- =  1.3704D-01
                                        v+ - v- =  1.3141D-06
TOTAL ENERGY in ryd. :            -2541.08787033

Iteration finished on 2021/ 4/16 at 15:33:36
               Ne spin dn  Ne spin up    m_spin
          TOT  3.92739546  3.92710575   -0.0003
      ITERATION  23 charge neutrality in unit cell =    -0.145499
                    TOTAL mag. moment in unit cell =    -0.000290
                new E FERMI   0.5955161725  DOS(E_F) =    36.903687
      ITERATION  23 average rms-error : v+ + v- =  1.3268D-01
                                        v+ - v- =  2.0411D-06
TOTAL ENERGY in ryd. :            -2541.08805983

Iteration finished on 2021/ 4/16 at 15:33:39
               Ne spin dn  Ne spin up    m_spin
          TOT  3.93060172  3.93015158   -0.0005
      ITERATION  24 charge neutrality in unit cell =    -0.139247
                    TOTAL mag. moment in unit cell =    -0.000450
                new E FERMI   0.5992880773  DOS(E_F) =    36.916813
      ITERATION  24 average rms-error : v+ + v- =  1.2848D-01
                                        v+ - v- =  3.1729D-06
TOTAL ENERGY in ryd. :            -2541.08822829

Iteration finished on 2021/ 4/16 at 15:33:41
               Ne spin dn  Ne spin up    m_spin
          TOT  3.93364591  3.93294596   -0.0007
      ITERATION  25 charge neutrality in unit cell =    -0.133408
                    TOTAL mag. moment in unit cell =    -0.000700
                new E FERMI   0.6029005072  DOS(E_F) =    36.930305
      ITERATION  25 average rms-error : v+ + v- =  1.2443D-01
                                        v+ - v- =  4.9359D-06
TOTAL ENERGY in ryd. :            -2541.08837866

Iteration finished on 2021/ 4/16 at 15:33:44
               Ne spin dn  Ne spin up    m_spin
          TOT  3.93657321  3.93548402   -0.0011
      ITERATION  26 charge neutrality in unit cell =    -0.127943
                    TOTAL mag. moment in unit cell =    -0.001089
                new E FERMI   0.6063636591  DOS(E_F) =    36.944025
      ITERATION  26 average rms-error : v+ + v- =  1.2053D-01
                                        v+ - v- =  7.6847D-06
TOTAL ENERGY in ryd. :            -2541.08851335

Iteration finished on 2021/ 4/16 at 15:33:47
               Ne spin dn  Ne spin up    m_spin
          TOT  3.93944056  3.93774441   -0.0017
      ITERATION  27 charge neutrality in unit cell =    -0.122815
                    TOTAL mag. moment in unit cell =    -0.001696
                new E FERMI   0.6096867692  DOS(E_F) =    36.957855
      ITERATION  27 average rms-error : v+ + v- =  1.1676D-01
                                        v+ - v- =  1.1973D-05
TOTAL ENERGY in ryd. :            -2541.08863435

Iteration finished on 2021/ 4/16 at 15:33:49
               Ne spin dn  Ne spin up    m_spin
          TOT  3.94232493  3.93968167   -0.0026
      ITERATION  28 charge neutrality in unit cell =    -0.117993
                    TOTAL mag. moment in unit cell =    -0.002643
                new E FERMI   0.6128782211  DOS(E_F) =    36.971697
      ITERATION  28 average rms-error : v+ + v- =  1.1312D-01
                                        v+ - v- =  1.8670D-05
TOTAL ENERGY in ryd. :            -2541.08874332

Iteration finished on 2021/ 4/16 at 15:33:52
               Ne spin dn  Ne spin up    m_spin
          TOT  3.94533618  3.94121397   -0.0041
      ITERATION  29 charge neutrality in unit cell =    -0.113450
                    TOTAL mag. moment in unit cell =    -0.004122
                new E FERMI   0.6159456389  DOS(E_F) =    36.985459
      ITERATION  29 average rms-error : v+ + v- =  1.0961D-01
                                        v+ - v- =  2.9132D-05
TOTAL ENERGY in ryd. :            -2541.08884168

Iteration finished on 2021/ 4/16 at 15:33:54
               Ne spin dn  Ne spin up    m_spin
          TOT  3.94863703  3.94220379   -0.0064
      ITERATION  30 charge neutrality in unit cell =    -0.109159
                    TOTAL mag. moment in unit cell =    -0.006433
                new E FERMI   0.6188959632  DOS(E_F) =    36.999044
      ITERATION  30 average rms-error : v+ + v- =  1.0622D-01
                                        v+ - v- =  4.5490D-05
TOTAL ENERGY in ryd. :            -2541.08893069

Iteration finished on 2021/ 4/16 at 15:33:57
               Ne spin dn  Ne spin up    m_spin
          TOT  3.95247440  3.94242753   -0.0100
      ITERATION  31 charge neutrality in unit cell =    -0.105098
                    TOTAL mag. moment in unit cell =    -0.010047
                new E FERMI   0.6217355065  DOS(E_F) =    37.012316
      ITERATION  31 average rms-error : v+ + v- =  1.0294D-01
                                        v+ - v- =  7.1083D-05
TOTAL ENERGY in ryd. :            -2541.08901159

Iteration finished on 2021/ 4/16 at 15:34: 0
               Ne spin dn  Ne spin up    m_spin
          TOT  3.95722865  3.94152769   -0.0157
      ITERATION  32 charge neutrality in unit cell =    -0.101244
                    TOTAL mag. moment in unit cell =    -0.015701
                new E FERMI   0.6244699715  DOS(E_F) =    37.025034
      ITERATION  32 average rms-error : v+ + v- =  9.9770D-02
                                        v+ - v- =  1.1115D-04
TOTAL ENERGY in ryd. :            -2541.08908581

Iteration finished on 2021/ 4/16 at 15:34: 2
               Ne spin dn  Ne spin up    m_spin
          TOT  3.96349141  3.93893836   -0.0246
      ITERATION  33 charge neutrality in unit cell =    -0.097570
                    TOTAL mag. moment in unit cell =    -0.024553
                new E FERMI   0.6271043940  DOS(E_F) =    37.036666
      ITERATION  33 average rms-error : v+ + v- =  9.6704D-02
                                        v+ - v- =  1.7391D-04
TOTAL ENERGY in ryd. :            -2541.08915550

Iteration finished on 2021/ 4/16 at 15:34: 5
               Ne spin dn  Ne spin up    m_spin
          TOT  3.97218882  3.93376935   -0.0384
      ITERATION  34 charge neutrality in unit cell =    -0.094042
                    TOTAL mag. moment in unit cell =    -0.038419
                new E FERMI   0.6296429119  DOS(E_F) =    37.045958
      ITERATION  34 average rms-error : v+ + v- =  9.3738D-02
                                        v+ - v- =  2.7227D-04
TOTAL ENERGY in ryd. :            -2541.08922478

Iteration finished on 2021/ 4/16 at 15:34: 8
               Ne spin dn  Ne spin up    m_spin
          TOT  3.98477751  3.92462795   -0.0601
      ITERATION  35 charge neutrality in unit cell =    -0.090595
                    TOTAL mag. moment in unit cell =    -0.060150
                new E FERMI   0.6320881179  DOS(E_F) =    37.049857
      ITERATION  35 average rms-error : v+ + v- =  9.0870D-02
                                        v+ - v- =  4.2645D-04
TOTAL ENERGY in ryd. :            -2541.08930276

Iteration finished on 2021/ 4/16 at 15:34:10
               Ne spin dn  Ne spin up    m_spin
          TOT  4.00355648  3.90935006   -0.0942
      ITERATION  36 charge neutrality in unit cell =    -0.087093
                    TOTAL mag. moment in unit cell =    -0.094206
                new E FERMI   0.6344393986  DOS(E_F) =    37.040859
      ITERATION  36 average rms-error : v+ + v- =  8.8098D-02
                                        v+ - v- =  6.6807D-04
TOTAL ENERGY in ryd. :            -2541.08941087

Iteration finished on 2021/ 4/16 at 15:34:13
               Ne spin dn  Ne spin up    m_spin
          TOT  4.03216016  3.88461086   -0.1475
      ITERATION  37 charge neutrality in unit cell =    -0.083229
                    TOTAL mag. moment in unit cell =    -0.147549
                new E FERMI   0.6366888033  DOS(E_F) =    37.000447
      ITERATION  37 average rms-error : v+ + v- =  8.5425D-02
                                        v+ - v- =  1.0461D-03
TOTAL ENERGY in ryd. :            -2541.08960086

Iteration finished on 2021/ 4/16 at 15:34:15
               Ne spin dn  Ne spin up    m_spin
          TOT  4.07631284  3.84541383   -0.2309
      ITERATION  38 charge neutrality in unit cell =    -0.078273
                    TOTAL mag. moment in unit cell =    -0.230899
                new E FERMI   0.6388110105  DOS(E_F) =    36.882981
      ITERATION  38 average rms-error : v+ + v- =  8.2862D-02
                                        v+ - v- =  1.6347D-03
TOTAL ENERGY in ryd. :            -2541.08999758

Iteration finished on 2021/ 4/16 at 15:34:18
               Ne spin dn  Ne spin up    m_spin
          TOT  4.14483877  3.78458450   -0.3603
      ITERATION  39 charge neutrality in unit cell =    -0.070577
                    TOTAL mag. moment in unit cell =    -0.360254
                new E FERMI   0.6407405832  DOS(E_F) =    36.576350
      ITERATION  39 average rms-error : v+ + v- =  8.0440D-02
                                        v+ - v- =  2.5395D-03
TOTAL ENERGY in ryd. :            -2541.09089642

Iteration finished on 2021/ 4/16 at 15:34:21
               Ne spin dn  Ne spin up    m_spin
          TOT  4.25013772  3.69272932   -0.5574
      ITERATION  40 charge neutrality in unit cell =    -0.057133
                    TOTAL mag. moment in unit cell =    -0.557408
                new E FERMI   0.6423362088  DOS(E_F) =    35.805991
      ITERATION  40 average rms-error : v+ + v- =  7.8237D-02
                                        v+ - v- =  3.8832D-03
TOTAL ENERGY in ryd. :            -2541.09295727

Iteration finished on 2021/ 4/16 at 15:34:23
               Ne spin dn  Ne spin up    m_spin
          TOT  4.40246918  3.56022581   -0.8422
      ITERATION  41 charge neutrality in unit cell =    -0.037305
                    TOTAL mag. moment in unit cell =    -0.842243
                new E FERMI   0.6434360057  DOS(E_F) =    33.919913
      ITERATION  41 average rms-error : v+ + v- =  7.6403D-02
                                        v+ - v- =  5.6781D-03
TOTAL ENERGY in ryd. :            -2541.09741451

Iteration finished on 2021/ 4/16 at 15:34:26
               Ne spin dn  Ne spin up    m_spin
          TOT  4.58417773  3.39589600   -1.1883
      ITERATION  42 charge neutrality in unit cell =    -0.019926
                    TOTAL mag. moment in unit cell =    -1.188282
                new E FERMI   0.6441006923  DOS(E_F) =    29.978444
      ITERATION  42 average rms-error : v+ + v- =  7.5042D-02
                                        v+ - v- =  7.2337D-03
TOTAL ENERGY in ryd. :            -2541.10502047

Iteration finished on 2021/ 4/16 at 15:34:29
               Ne spin dn  Ne spin up    m_spin
          TOT  4.75137323  3.25317458   -1.4982
      ITERATION  43 charge neutrality in unit cell =     0.004548
                    TOTAL mag. moment in unit cell =    -1.498199
                new E FERMI   0.6439209109  DOS(E_F) =    25.296356
      ITERATION  43 average rms-error : v+ + v- =  7.3957D-02
                                        v+ - v- =  7.2151D-03
TOTAL ENERGY in ryd. :            -2541.11258864

Iteration finished on 2021/ 4/16 at 15:34:31
               Ne spin dn  Ne spin up    m_spin
          TOT  4.86901292  3.12798503   -1.7410
      ITERATION  44 charge neutrality in unit cell =    -0.003002
                    TOTAL mag. moment in unit cell =    -1.741028
                new E FERMI   0.6440590131  DOS(E_F) =    21.737933
      ITERATION  44 average rms-error : v+ + v- =  7.2924D-02
                                        v+ - v- =  6.2440D-03
TOTAL ENERGY in ryd. :            -2541.11801414

Iteration finished on 2021/ 4/16 at 15:34:34
               Ne spin dn  Ne spin up    m_spin
          TOT  4.94163129  3.03267034   -1.9090
      ITERATION  45 charge neutrality in unit cell =    -0.025698
                    TOTAL mag. moment in unit cell =    -1.908961
                new E FERMI   0.6454110350  DOS(E_F) =    19.007355
      ITERATION  45 average rms-error : v+ + v- =  7.1709D-02
                                        v+ - v- =  4.8624D-03
TOTAL ENERGY in ryd. :            -2541.12156338

Iteration finished on 2021/ 4/16 at 15:34:36
               Ne spin dn  Ne spin up    m_spin
          TOT  4.99171631  2.97858518   -2.0131
      ITERATION  46 charge neutrality in unit cell =    -0.029699
                    TOTAL mag. moment in unit cell =    -2.013131
                new E FERMI   0.6471297618  DOS(E_F) =    17.279368
      ITERATION  46 average rms-error : v+ + v- =  7.0326D-02
                                        v+ - v- =  3.4653D-03
TOTAL ENERGY in ryd. :            -2541.12347966

Iteration finished on 2021/ 4/16 at 15:34:39
               Ne spin dn  Ne spin up    m_spin
          TOT  5.02846267  2.95007006   -2.0784
      ITERATION  47 charge neutrality in unit cell =    -0.021467
                    TOTAL mag. moment in unit cell =    -2.078393
                new E FERMI   0.6484403366  DOS(E_F) =    16.380046
      ITERATION  47 average rms-error : v+ + v- =  6.8784D-02
                                        v+ - v- =  2.3683D-03
TOTAL ENERGY in ryd. :            -2541.12441777

Iteration finished on 2021/ 4/16 at 15:34:42
               Ne spin dn  Ne spin up    m_spin
          TOT  5.04986043  2.93303322   -2.1168
      ITERATION  48 charge neutrality in unit cell =    -0.017106
                    TOTAL mag. moment in unit cell =    -2.116827
                new E FERMI   0.6495145322  DOS(E_F) =    15.924802
      ITERATION  48 average rms-error : v+ + v- =  6.6980D-02
                                        v+ - v- =  1.5456D-03
TOTAL ENERGY in ryd. :            -2541.12491510

Iteration finished on 2021/ 4/16 at 15:34:44
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05816514  2.92213097   -2.1360
      ITERATION  49 charge neutrality in unit cell =    -0.019704
                    TOTAL mag. moment in unit cell =    -2.136034
                new E FERMI   0.6507666311  DOS(E_F) =    15.736689
      ITERATION  49 average rms-error : v+ + v- =  6.4912D-02
                                        v+ - v- =  9.4310D-04
TOTAL ENERGY in ryd. :            -2541.12522086

Iteration finished on 2021/ 4/16 at 15:34:47
               Ne spin dn  Ne spin up    m_spin
          TOT  5.05971999  2.91552089   -2.1442
      ITERATION  50 charge neutrality in unit cell =    -0.024759
                    TOTAL mag. moment in unit cell =    -2.144199
                new E FERMI   0.6523445981  DOS(E_F) =    15.690522
      ITERATION  50 average rms-error : v+ + v- =  6.2671D-02
                                        v+ - v- =  5.4352D-04
TOTAL ENERGY in ryd. :            -2541.12545503

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2021/ 4/16 at 15:34:49
 -------------------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---------------------
