 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! Most output written to output.myrank.txt files !!!
 !!! please check these files as well               !!!
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
     Screened Korringa-Kohn-Rostoker Electronic Structure Code
                      for Bulk and Interfaces
                    Juelich-Munich 2001 - 2018

  Code version: v3.1-131-g02ea1f7e
  Compile options: intel  
  serial number for files: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095203
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/ 2/19 at  9:52: 3
               Ne        
          TOT 10.79815171
      ITERATION   1 charge neutrality in unit cell =    -0.201848
                new E FERMI   0.4562505193  DOS(E_F) =     4.293775
      ITERATION   1 average rms-error : v+ + v- =  2.7406D-01
TOTAL ENERGY in ryd. :            -3304.76559818

Iteration finished on 2020/ 2/19 at  9:52: 3
               Ne        
          TOT 10.83020672
      ITERATION   2 charge neutrality in unit cell =    -0.169793
                new E FERMI   0.4954209307  DOS(E_F) =     4.334733
      ITERATION   2 average rms-error : v+ + v- =  2.5394D-01
TOTAL ENERGY in ryd. :            -3304.79962986

Iteration finished on 2020/ 2/19 at  9:52: 4
               Ne        
          TOT 10.89636830
      ITERATION   3 charge neutrality in unit cell =    -0.103632
                new E FERMI   0.5137538881  DOS(E_F) =     5.652754
      ITERATION   3 average rms-error : v+ + v- =  2.3734D-01
TOTAL ENERGY in ryd. :            -3304.82206535

Iteration finished on 2020/ 2/19 at  9:52: 4
               Ne        
          TOT 10.91247018
      ITERATION   4 charge neutrality in unit cell =    -0.087530
                new E FERMI   0.5286388251  DOS(E_F) =     5.880429
      ITERATION   4 average rms-error : v+ + v- =  2.2399D-01
TOTAL ENERGY in ryd. :            -3304.83626763

Iteration finished on 2020/ 2/19 at  9:52: 5
               Ne        
          TOT 10.91776517
      ITERATION   5 charge neutrality in unit cell =    -0.082235
                new E FERMI   0.5423347746  DOS(E_F) =     6.004318
      ITERATION   5 average rms-error : v+ + v- =  2.1198D-01
TOTAL ENERGY in ryd. :            -3304.84706065

Iteration finished on 2020/ 2/19 at  9:52: 6
               Ne        
          TOT 10.92244881
      ITERATION   6 charge neutrality in unit cell =    -0.077551
                new E FERMI   0.5550524218  DOS(E_F) =     6.097920
      ITERATION   6 average rms-error : v+ + v- =  2.0106D-01
TOTAL ENERGY in ryd. :            -3304.85542473

Iteration finished on 2020/ 2/19 at  9:52: 6
               Ne        
          TOT 10.92696661
      ITERATION   7 charge neutrality in unit cell =    -0.073033
                new E FERMI   0.5668978126  DOS(E_F) =     6.165553
      ITERATION   7 average rms-error : v+ + v- =  1.9111D-01
TOTAL ENERGY in ryd. :            -3304.86191160

Iteration finished on 2020/ 2/19 at  9:52: 7
               Ne        
          TOT 10.93128408
      ITERATION   8 charge neutrality in unit cell =    -0.068716
                new E FERMI   0.5779629956  DOS(E_F) =     6.210102
      ITERATION   8 average rms-error : v+ + v- =  1.8201D-01
TOTAL ENERGY in ryd. :            -3304.86694816

Iteration finished on 2020/ 2/19 at  9:52: 8
               Ne        
          TOT 10.93536414
      ITERATION   9 charge neutrality in unit cell =    -0.064636
                new E FERMI   0.5883298467  DOS(E_F) =     6.234860
      ITERATION   9 average rms-error : v+ + v- =  1.7367D-01
TOTAL ENERGY in ryd. :            -3304.87086757

Iteration finished on 2020/ 2/19 at  9:52: 8
               Ne        
          TOT 10.93919366
      ITERATION  10 charge neutrality in unit cell =    -0.060806
                new E FERMI   0.5980693569  DOS(E_F) =     6.243265
      ITERATION  10 average rms-error : v+ + v- =  1.6598D-01
TOTAL ENERGY in ryd. :            -3304.87392826

Iteration finished on 2020/ 2/19 at  9:52: 9
               Ne        
          TOT 10.94277396
      ITERATION  11 charge neutrality in unit cell =    -0.057226
                new E FERMI   0.6072423480  DOS(E_F) =     6.238536
      ITERATION  11 average rms-error : v+ + v- =  1.5888D-01
TOTAL ENERGY in ryd. :            -3304.87632963

Iteration finished on 2020/ 2/19 at  9:52:10
               Ne        
          TOT 10.94611216
      ITERATION  12 charge neutrality in unit cell =    -0.053888
                new E FERMI   0.6159011598  DOS(E_F) =     6.223468
      ITERATION  12 average rms-error : v+ + v- =  1.5229D-01
TOTAL ENERGY in ryd. :            -3304.87822478

Iteration finished on 2020/ 2/19 at  9:52:10
               Ne        
          TOT 10.94921752
      ITERATION  13 charge neutrality in unit cell =    -0.050782
                new E FERMI   0.6240913780  DOS(E_F) =     6.200382
      ITERATION  13 average rms-error : v+ + v- =  1.4615D-01
TOTAL ENERGY in ryd. :            -3304.87973090

Iteration finished on 2020/ 2/19 at  9:52:11
               Ne        
          TOT 10.95210047
      ITERATION  14 charge neutrality in unit cell =    -0.047900
                new E FERMI   0.6318532190  DOS(E_F) =     6.171156
      ITERATION  14 average rms-error : v+ + v- =  1.4042D-01
TOTAL ENERGY in ryd. :            -3304.88093746

Iteration finished on 2020/ 2/19 at  9:52:12
               Ne        
          TOT 10.95477240
      ITERATION  15 charge neutrality in unit cell =    -0.045228
                new E FERMI   0.6392225315  DOS(E_F) =     6.137289
      ITERATION  15 average rms-error : v+ + v- =  1.3505D-01
TOTAL ENERGY in ryd. :            -3304.88191274

Iteration finished on 2020/ 2/19 at  9:52:12
               Ne        
          TOT 10.95724553
      ITERATION  16 charge neutrality in unit cell =    -0.042754
                new E FERMI   0.6462314973  DOS(E_F) =     6.099969
      ITERATION  16 average rms-error : v+ + v- =  1.3000D-01
TOTAL ENERGY in ryd. :            -3304.88270883

Iteration finished on 2020/ 2/19 at  9:52:13
               Ne        
          TOT 10.95953268
      ITERATION  17 charge neutrality in unit cell =    -0.040467
                new E FERMI   0.6529091235  DOS(E_F) =     6.060136
      ITERATION  17 average rms-error : v+ + v- =  1.2523D-01
TOTAL ENERGY in ryd. :            -3304.88336549

Iteration finished on 2020/ 2/19 at  9:52:14
               Ne        
          TOT 10.96164697
      ITERATION  18 charge neutrality in unit cell =    -0.038353
                new E FERMI   0.6592816039  DOS(E_F) =     6.018540
      ITERATION  18 average rms-error : v+ + v- =  1.2073D-01
TOTAL ENERGY in ryd. :            -3304.88391313

Iteration finished on 2020/ 2/19 at  9:52:15
               Ne        
          TOT 10.96360156
      ITERATION  19 charge neutrality in unit cell =    -0.036398
                new E FERMI   0.6653725983  DOS(E_F) =     5.975779
      ITERATION  19 average rms-error : v+ + v- =  1.1645D-01
TOTAL ENERGY in ryd. :            -3304.88437502

Iteration finished on 2020/ 2/19 at  9:52:15
               Ne        
          TOT 10.96540936
      ITERATION  20 charge neutrality in unit cell =    -0.034591
                new E FERMI   0.6712034607  DOS(E_F) =     5.932336
      ITERATION  20 average rms-error : v+ + v- =  1.1240D-01
TOTAL ENERGY in ryd. :            -3304.88476904

Iteration finished on 2020/ 2/19 at  9:52:16
               Ne        
          TOT 10.96708283
      ITERATION  21 charge neutrality in unit cell =    -0.032917
                new E FERMI   0.6767934346  DOS(E_F) =     5.888608
      ITERATION  21 average rms-error : v+ + v- =  1.0854D-01
TOTAL ENERGY in ryd. :            -3304.88510890

Iteration finished on 2020/ 2/19 at  9:52:17
               Ne        
          TOT 10.96863387
      ITERATION  22 charge neutrality in unit cell =    -0.031366
                new E FERMI   0.6821598228  DOS(E_F) =     5.844925
      ITERATION  22 average rms-error : v+ + v- =  1.0485D-01
TOTAL ENERGY in ryd. :            -3304.88540519

Iteration finished on 2020/ 2/19 at  9:52:18
               Ne        
          TOT 10.97007370
      ITERATION  23 charge neutrality in unit cell =    -0.029926
                new E FERMI   0.6873181381  DOS(E_F) =     5.801565
      ITERATION  23 average rms-error : v+ + v- =  1.0133D-01
TOTAL ENERGY in ryd. :            -3304.88566610

Iteration finished on 2020/ 2/19 at  9:52:18
               Ne        
          TOT 10.97141289
      ITERATION  24 charge neutrality in unit cell =    -0.028587
                new E FERMI   0.6922822381  DOS(E_F) =     5.758769
      ITERATION  24 average rms-error : v+ + v- =  9.7969D-02
TOTAL ENERGY in ryd. :            -3304.88589796

Iteration finished on 2020/ 2/19 at  9:52:19
               Ne        
          TOT 10.97266131
      ITERATION  25 charge neutrality in unit cell =    -0.027339
                new E FERMI   0.6970644462  DOS(E_F) =     5.716751
      ITERATION  25 average rms-error : v+ + v- =  9.4745D-02
TOTAL ENERGY in ryd. :            -3304.88610570

Iteration finished on 2020/ 2/19 at  9:52:20
               Ne        
          TOT 10.97382812
      ITERATION  26 charge neutrality in unit cell =    -0.026172
                new E FERMI   0.7016756624  DOS(E_F) =     5.675699
      ITERATION  26 average rms-error : v+ + v- =  9.1652D-02
TOTAL ENERGY in ryd. :            -3304.88629317

Iteration finished on 2020/ 2/19 at  9:52:21
               Ne        
          TOT 10.97492186
      ITERATION  27 charge neutrality in unit cell =    -0.025078
                new E FERMI   0.7061254680  DOS(E_F) =     5.635783
      ITERATION  27 average rms-error : v+ + v- =  8.8683D-02
TOTAL ENERGY in ryd. :            -3304.88646338

Iteration finished on 2020/ 2/19 at  9:52:21
               Ne        
          TOT 10.97595037
      ITERATION  28 charge neutrality in unit cell =    -0.024050
                new E FERMI   0.7104222287  DOS(E_F) =     5.597155
      ITERATION  28 average rms-error : v+ + v- =  8.5828D-02
TOTAL ENERGY in ryd. :            -3304.88661871

Iteration finished on 2020/ 2/19 at  9:52:22
               Ne        
          TOT 10.97692081
      ITERATION  29 charge neutrality in unit cell =    -0.023079
                new E FERMI   0.7145732001  DOS(E_F) =     5.559948
      ITERATION  29 average rms-error : v+ + v- =  8.3082D-02
TOTAL ENERGY in ryd. :            -3304.88676105

Iteration finished on 2020/ 2/19 at  9:52:23
               Ne        
          TOT 10.97783968
      ITERATION  30 charge neutrality in unit cell =    -0.022160
                new E FERMI   0.7185846412  DOS(E_F) =     5.524279
      ITERATION  30 average rms-error : v+ + v- =  8.0438D-02
TOTAL ENERGY in ryd. :            -3304.88689190

Iteration finished on 2020/ 2/19 at  9:52:24
               Ne        
          TOT 10.97871270
      ITERATION  31 charge neutrality in unit cell =    -0.021287
                new E FERMI   0.7224619389  DOS(E_F) =     5.490240
      ITERATION  31 average rms-error : v+ + v- =  7.7890D-02
TOTAL ENERGY in ryd. :            -3304.88701248

Iteration finished on 2020/ 2/19 at  9:52:24
               Ne        
          TOT 10.97954485
      ITERATION  32 charge neutrality in unit cell =    -0.020455
                new E FERMI   0.7262097439  DOS(E_F) =     5.457902
      ITERATION  32 average rms-error : v+ + v- =  7.5434D-02
TOTAL ENERGY in ryd. :            -3304.88712382

Iteration finished on 2020/ 2/19 at  9:52:25
               Ne        
          TOT 10.98034027
      ITERATION  33 charge neutrality in unit cell =    -0.019660
                new E FERMI   0.7298321167  DOS(E_F) =     5.427309
      ITERATION  33 average rms-error : v+ + v- =  7.3064D-02
TOTAL ENERGY in ryd. :            -3304.88722676

Iteration finished on 2020/ 2/19 at  9:52:26
               Ne        
          TOT 10.98110229
      ITERATION  34 charge neutrality in unit cell =    -0.018898
                new E FERMI   0.7333326793  DOS(E_F) =     5.398477
      ITERATION  34 average rms-error : v+ + v- =  7.0777D-02
TOTAL ENERGY in ryd. :            -3304.88732201

Iteration finished on 2020/ 2/19 at  9:52:27
               Ne        
          TOT 10.98183348
      ITERATION  35 charge neutrality in unit cell =    -0.018167
                new E FERMI   0.7367147627  DOS(E_F) =     5.371398
      ITERATION  35 average rms-error : v+ + v- =  6.8568D-02
TOTAL ENERGY in ryd. :            -3304.88741022

Iteration finished on 2020/ 2/19 at  9:52:27
               Ne        
          TOT 10.98253568
      ITERATION  36 charge neutrality in unit cell =    -0.017464
                new E FERMI   0.7399815425  DOS(E_F) =     5.346036
      ITERATION  36 average rms-error : v+ + v- =  6.6434D-02
TOTAL ENERGY in ryd. :            -3304.88749195

Iteration finished on 2020/ 2/19 at  9:52:28
               Ne        
          TOT 10.98321011
      ITERATION  37 charge neutrality in unit cell =    -0.016790
                new E FERMI   0.7431361524  DOS(E_F) =     5.322335
      ITERATION  37 average rms-error : v+ + v- =  6.4372D-02
TOTAL ENERGY in ryd. :            -3304.88756772

Iteration finished on 2020/ 2/19 at  9:52:29
               Ne        
          TOT 10.98385757
      ITERATION  38 charge neutrality in unit cell =    -0.016142
                new E FERMI   0.7461817680  DOS(E_F) =     5.300218
      ITERATION  38 average rms-error : v+ + v- =  6.2378D-02
TOTAL ENERGY in ryd. :            -3304.88763800

Iteration finished on 2020/ 2/19 at  9:52:30
               Ne        
          TOT 10.98447857
      ITERATION  39 charge neutrality in unit cell =    -0.015521
                new E FERMI   0.7491216581  DOS(E_F) =     5.279595
      ITERATION  39 average rms-error : v+ + v- =  6.0450D-02
TOTAL ENERGY in ryd. :            -3304.88770324

Iteration finished on 2020/ 2/19 at  9:52:30
               Ne        
          TOT 10.98507347
      ITERATION  40 charge neutrality in unit cell =    -0.014927
                new E FERMI   0.7519592041  DOS(E_F) =     5.260366
      ITERATION  40 average rms-error : v+ + v- =  5.8586D-02
TOTAL ENERGY in ryd. :            -3304.88776383

Iteration finished on 2020/ 2/19 at  9:52:31
               Ne        
          TOT 10.98564263
      ITERATION  41 charge neutrality in unit cell =    -0.014357
                new E FERMI   0.7546978916  DOS(E_F) =     5.242427
      ITERATION  41 average rms-error : v+ + v- =  5.6782D-02
TOTAL ENERGY in ryd. :            -3304.88782016

Iteration finished on 2020/ 2/19 at  9:52:32
               Ne        
          TOT 10.98618651
      ITERATION  42 charge neutrality in unit cell =    -0.013813
                new E FERMI   0.7573412825  DOS(E_F) =     5.225670
      ITERATION  42 average rms-error : v+ + v- =  5.5036D-02
TOTAL ENERGY in ryd. :            -3304.88787258

Iteration finished on 2020/ 2/19 at  9:52:33
               Ne        
          TOT 10.98670570
      ITERATION  43 charge neutrality in unit cell =    -0.013294
                new E FERMI   0.7598929747  DOS(E_F) =     5.209993
      ITERATION  43 average rms-error : v+ + v- =  5.3347D-02
TOTAL ENERGY in ryd. :            -3304.88792142

Iteration finished on 2020/ 2/19 at  9:52:33
               Ne        
          TOT 10.98720096
      ITERATION  44 charge neutrality in unit cell =    -0.012799
                new E FERMI   0.7623565574  DOS(E_F) =     5.195295
      ITERATION  44 average rms-error : v+ + v- =  5.1711D-02
TOTAL ENERGY in ryd. :            -3304.88796698

Iteration finished on 2020/ 2/19 at  9:52:34
               Ne        
          TOT 10.98767319
      ITERATION  45 charge neutrality in unit cell =    -0.012327
                new E FERMI   0.7647355694  DOS(E_F) =     5.181484
      ITERATION  45 average rms-error : v+ + v- =  5.0128D-02
TOTAL ENERGY in ryd. :            -3304.88800952

Iteration finished on 2020/ 2/19 at  9:52:35
               Ne        
          TOT 10.98812340
      ITERATION  46 charge neutrality in unit cell =    -0.011877
                new E FERMI   0.7670334621  DOS(E_F) =     5.168473
      ITERATION  46 average rms-error : v+ + v- =  4.8595D-02
TOTAL ENERGY in ryd. :            -3304.88804930

Iteration finished on 2020/ 2/19 at  9:52:36
               Ne        
          TOT 10.98855271
      ITERATION  47 charge neutrality in unit cell =    -0.011447
                new E FERMI   0.7692535713  DOS(E_F) =     5.156184
      ITERATION  47 average rms-error : v+ + v- =  4.7110D-02
TOTAL ENERGY in ryd. :            -3304.88808655

Iteration finished on 2020/ 2/19 at  9:52:36
               Ne        
          TOT 10.98896224
      ITERATION  48 charge neutrality in unit cell =    -0.011038
                new E FERMI   0.7713990979  DOS(E_F) =     5.144546
      ITERATION  48 average rms-error : v+ + v- =  4.5672D-02
TOTAL ENERGY in ryd. :            -3304.88812147

Iteration finished on 2020/ 2/19 at  9:52:37
               Ne        
          TOT 10.98935314
      ITERATION  49 charge neutrality in unit cell =    -0.010647
                new E FERMI   0.7734730955  DOS(E_F) =     5.133498
      ITERATION  49 average rms-error : v+ + v- =  4.4278D-02
TOTAL ENERGY in ryd. :            -3304.88815424

Iteration finished on 2020/ 2/19 at  9:52:38
               Ne        
          TOT 10.98972652
      ITERATION  50 charge neutrality in unit cell =    -0.010273
                new E FERMI   0.7754784659  DOS(E_F) =     5.122983
      ITERATION  50 average rms-error : v+ + v- =  4.2929D-02
TOTAL ENERGY in ryd. :            -3304.88818504

Iteration finished on 2020/ 2/19 at  9:52:39
               Ne        
          TOT 10.99008346
      ITERATION  51 charge neutrality in unit cell =    -0.009917
                new E FERMI   0.7774179591  DOS(E_F) =     5.112953
      ITERATION  51 average rms-error : v+ + v- =  4.1621D-02
TOTAL ENERGY in ryd. :            -3304.88821402

Iteration finished on 2020/ 2/19 at  9:52:39
               Ne        
          TOT 10.99042498
      ITERATION  52 charge neutrality in unit cell =    -0.009575
                new E FERMI   0.7792941770  DOS(E_F) =     5.103365
      ITERATION  52 average rms-error : v+ + v- =  4.0354D-02
TOTAL ENERGY in ryd. :            -3304.88824131

Iteration finished on 2020/ 2/19 at  9:52:40
               Ne        
          TOT 10.99075201
      ITERATION  53 charge neutrality in unit cell =    -0.009248
                new E FERMI   0.7811095799  DOS(E_F) =     5.094180
      ITERATION  53 average rms-error : v+ + v- =  3.9126D-02
TOTAL ENERGY in ryd. :            -3304.88826705

Iteration finished on 2020/ 2/19 at  9:52:41
               Ne        
          TOT 10.99106544
      ITERATION  54 charge neutrality in unit cell =    -0.008935
                new E FERMI   0.7828664948  DOS(E_F) =     5.085366
      ITERATION  54 average rms-error : v+ + v- =  3.7936D-02
TOTAL ENERGY in ryd. :            -3304.88829134

Iteration finished on 2020/ 2/19 at  9:52:42
               Ne        
          TOT 10.99136609
      ITERATION  55 charge neutrality in unit cell =    -0.008634
                new E FERMI   0.7845671231  DOS(E_F) =     5.076894
      ITERATION  55 average rms-error : v+ + v- =  3.6783D-02
TOTAL ENERGY in ryd. :            -3304.88831429

Iteration finished on 2020/ 2/19 at  9:52:42
               Ne        
          TOT 10.99165469
      ITERATION  56 charge neutrality in unit cell =    -0.008345
                new E FERMI   0.7862135503  DOS(E_F) =     5.068739
      ITERATION  56 average rms-error : v+ + v- =  3.5666D-02
TOTAL ENERGY in ryd. :            -3304.88833600

Iteration finished on 2020/ 2/19 at  9:52:43
               Ne        
          TOT 10.99193193
      ITERATION  57 charge neutrality in unit cell =    -0.008068
                new E FERMI   0.7878077534  DOS(E_F) =     5.060879
      ITERATION  57 average rms-error : v+ + v- =  3.4582D-02
TOTAL ENERGY in ryd. :            -3304.88835655

Iteration finished on 2020/ 2/19 at  9:52:44
               Ne        
          TOT 10.99219844
      ITERATION  58 charge neutrality in unit cell =    -0.007802
                new E FERMI   0.7893516102  DOS(E_F) =     5.053293
      ITERATION  58 average rms-error : v+ + v- =  3.3532D-02
TOTAL ENERGY in ryd. :            -3304.88837601

Iteration finished on 2020/ 2/19 at  9:52:45
               Ne        
          TOT 10.99245479
      ITERATION  59 charge neutrality in unit cell =    -0.007545
                new E FERMI   0.7908469055  DOS(E_F) =     5.045965
      ITERATION  59 average rms-error : v+ + v- =  3.2515D-02
TOTAL ENERGY in ryd. :            -3304.88839447

Iteration finished on 2020/ 2/19 at  9:52:46
               Ne        
          TOT 10.99270152
      ITERATION  60 charge neutrality in unit cell =    -0.007298
                new E FERMI   0.7922953392  DOS(E_F) =     5.038880
      ITERATION  60 average rms-error : v+ + v- =  3.1528D-02
TOTAL ENERGY in ryd. :            -3304.88841198

Iteration finished on 2020/ 2/19 at  9:52:47
               Ne        
          TOT 10.99293910
      ITERATION  61 charge neutrality in unit cell =    -0.007061
                new E FERMI   0.7936985317  DOS(E_F) =     5.032023
      ITERATION  61 average rms-error : v+ + v- =  3.0571D-02
TOTAL ENERGY in ryd. :            -3304.88842862

Iteration finished on 2020/ 2/19 at  9:52:47
               Ne        
          TOT 10.99316800
      ITERATION  62 charge neutrality in unit cell =    -0.006832
                new E FERMI   0.7950580301  DOS(E_F) =     5.025382
      ITERATION  62 average rms-error : v+ + v- =  2.9644D-02
TOTAL ENERGY in ryd. :            -3304.88844442

Iteration finished on 2020/ 2/19 at  9:52:48
               Ne        
          TOT 10.99338863
      ITERATION  63 charge neutrality in unit cell =    -0.006611
                new E FERMI   0.7963753132  DOS(E_F) =     5.018947
      ITERATION  63 average rms-error : v+ + v- =  2.8745D-02
TOTAL ENERGY in ryd. :            -3304.88845946

Iteration finished on 2020/ 2/19 at  9:52:49
               Ne        
          TOT 10.99360136
      ITERATION  64 charge neutrality in unit cell =    -0.006399
                new E FERMI   0.7976517961  DOS(E_F) =     5.012707
      ITERATION  64 average rms-error : v+ + v- =  2.7874D-02
TOTAL ENERGY in ryd. :            -3304.88847377

Iteration finished on 2020/ 2/19 at  9:52:50
               Ne        
          TOT 10.99380658
      ITERATION  65 charge neutrality in unit cell =    -0.006193
                new E FERMI   0.7988888347  DOS(E_F) =     5.006654
      ITERATION  65 average rms-error : v+ + v- =  2.7029D-02
TOTAL ENERGY in ryd. :            -3304.88848740

Iteration finished on 2020/ 2/19 at  9:52:51
               Ne        
          TOT 10.99400459
      ITERATION  66 charge neutrality in unit cell =    -0.005995
                new E FERMI   0.8000877291  DOS(E_F) =     5.000780
      ITERATION  66 average rms-error : v+ + v- =  2.6210D-02
TOTAL ENERGY in ryd. :            -3304.88850039

Iteration finished on 2020/ 2/19 at  9:52:51
               Ne        
          TOT 10.99419573
      ITERATION  67 charge neutrality in unit cell =    -0.005804
                new E FERMI   0.8012497274  DOS(E_F) =     4.995077
      ITERATION  67 average rms-error : v+ + v- =  2.5415D-02
TOTAL ENERGY in ryd. :            -3304.88851277

Iteration finished on 2020/ 2/19 at  9:52:52
               Ne        
          TOT 10.99438028
      ITERATION  68 charge neutrality in unit cell =    -0.005620
                new E FERMI   0.8023760286  DOS(E_F) =     4.989539
      ITERATION  68 average rms-error : v+ + v- =  2.4645D-02
TOTAL ENERGY in ryd. :            -3304.88852460

Iteration finished on 2020/ 2/19 at  9:52:53
               Ne        
          TOT 10.99455851
      ITERATION  69 charge neutrality in unit cell =    -0.005441
                new E FERMI   0.8034677854  DOS(E_F) =     4.984158
      ITERATION  69 average rms-error : v+ + v- =  2.3899D-02
TOTAL ENERGY in ryd. :            -3304.88853588

Iteration finished on 2020/ 2/19 at  9:52:54
               Ne        
          TOT 10.99473069
      ITERATION  70 charge neutrality in unit cell =    -0.005269
                new E FERMI   0.8045261072  DOS(E_F) =     4.978930
      ITERATION  70 average rms-error : v+ + v- =  2.3175D-02
TOTAL ENERGY in ryd. :            -3304.88854667

Iteration finished on 2020/ 2/19 at  9:52:54
               Ne        
          TOT 10.99489706
      ITERATION  71 charge neutrality in unit cell =    -0.005103
                new E FERMI   0.8055520617  DOS(E_F) =     4.973849
      ITERATION  71 average rms-error : v+ + v- =  2.2473D-02
TOTAL ENERGY in ryd. :            -3304.88855698

Iteration finished on 2020/ 2/19 at  9:52:55
               Ne        
          TOT 10.99505784
      ITERATION  72 charge neutrality in unit cell =    -0.004942
                new E FERMI   0.8065466779  DOS(E_F) =     4.968910
      ITERATION  72 average rms-error : v+ + v- =  2.1792D-02
TOTAL ENERGY in ryd. :            -3304.88856684

Iteration finished on 2020/ 2/19 at  9:52:56
               Ne        
          TOT 10.99521326
      ITERATION  73 charge neutrality in unit cell =    -0.004787
                new E FERMI   0.8075109475  DOS(E_F) =     4.964108
      ITERATION  73 average rms-error : v+ + v- =  2.1132D-02
TOTAL ENERGY in ryd. :            -3304.88857628

Iteration finished on 2020/ 2/19 at  9:52:57
               Ne        
          TOT 10.99536352
      ITERATION  74 charge neutrality in unit cell =    -0.004636
                new E FERMI   0.8084458269  DOS(E_F) =     4.959439
      ITERATION  74 average rms-error : v+ + v- =  2.0492D-02
TOTAL ENERGY in ryd. :            -3304.88858532

Iteration finished on 2020/ 2/19 at  9:52:58
               Ne        
          TOT 10.99550882
      ITERATION  75 charge neutrality in unit cell =    -0.004491
                new E FERMI   0.8093522390  DOS(E_F) =     4.954899
      ITERATION  75 average rms-error : v+ + v- =  1.9872D-02
TOTAL ENERGY in ryd. :            -3304.88859398

Iteration finished on 2020/ 2/19 at  9:52:58
               Ne        
          TOT 10.99564934
      ITERATION  76 charge neutrality in unit cell =    -0.004351
                new E FERMI   0.8102310746  DOS(E_F) =     4.950483
      ITERATION  76 average rms-error : v+ + v- =  1.9270D-02
TOTAL ENERGY in ryd. :            -3304.88860228

Iteration finished on 2020/ 2/19 at  9:52:59
               Ne        
          TOT 10.99578526
      ITERATION  77 charge neutrality in unit cell =    -0.004215
                new E FERMI   0.8110831941  DOS(E_F) =     4.946189
      ITERATION  77 average rms-error : v+ + v- =  1.8687D-02
TOTAL ENERGY in ryd. :            -3304.88861024

Iteration finished on 2020/ 2/19 at  9:53: 0
               Ne        
          TOT 10.99591674
      ITERATION  78 charge neutrality in unit cell =    -0.004083
                new E FERMI   0.8119094283  DOS(E_F) =     4.942013
      ITERATION  78 average rms-error : v+ + v- =  1.8121D-02
TOTAL ENERGY in ryd. :            -3304.88861788

Iteration finished on 2020/ 2/19 at  9:53: 1
               Ne        
          TOT 10.99604395
      ITERATION  79 charge neutrality in unit cell =    -0.003956
                new E FERMI   0.8127105803  DOS(E_F) =     4.937950
      ITERATION  79 average rms-error : v+ + v- =  1.7572D-02
TOTAL ENERGY in ryd. :            -3304.88862522

Iteration finished on 2020/ 2/19 at  9:53: 1
               Ne        
          TOT 10.99616704
      ITERATION  80 charge neutrality in unit cell =    -0.003833
                new E FERMI   0.8134874264  DOS(E_F) =     4.933998
      ITERATION  80 average rms-error : v+ + v- =  1.7040D-02
TOTAL ENERGY in ryd. :            -3304.88863226

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2020/ 2/19 at  9:53: 2
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 7344 allocations and 7229 deallocations, remaining memory(B):-14707406
 Memory occupation peak: 31901 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
