 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20200220210348
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/ 2/20 at 21: 3:48
               Ne        
          TOT 11.04987652
      ITERATION   1 charge neutrality in unit cell =     0.049877
                new E FERMI   0.3989301215  DOS(E_F) =     4.837271
      ITERATION   1 average rms-error : v+ + v- =  1.3449D-01
TOTAL ENERGY in ryd. :            -3304.85433425

Iteration finished on 2020/ 2/20 at 21: 3:49
               Ne        
          TOT 11.02814345
      ITERATION   2 charge neutrality in unit cell =     0.028143
                new E FERMI   0.3943812162  DOS(E_F) =     6.186863
      ITERATION   2 average rms-error : v+ + v- =  1.2789D-01
TOTAL ENERGY in ryd. :            -3304.85905545

Iteration finished on 2020/ 2/20 at 21: 3:50
               Ne        
          TOT 10.98509699
      ITERATION   3 charge neutrality in unit cell =    -0.014903
                new E FERMI   0.3964265182  DOS(E_F) =     7.286460
      ITERATION   3 average rms-error : v+ + v- =  1.2214D-01
TOTAL ENERGY in ryd. :            -3304.86239454

Iteration finished on 2020/ 2/20 at 21: 3:51
               Ne        
          TOT 10.96509785
      ITERATION   4 charge neutrality in unit cell =    -0.034902
                new E FERMI   0.4009441842  DOS(E_F) =     7.725703
      ITERATION   4 average rms-error : v+ + v- =  1.1649D-01
TOTAL ENERGY in ryd. :            -3304.86576500

Iteration finished on 2020/ 2/20 at 21: 3:51
               Ne        
          TOT 10.95730787
      ITERATION   5 charge neutrality in unit cell =    -0.042692
                new E FERMI   0.4063161514  DOS(E_F) =     7.947206
      ITERATION   5 average rms-error : v+ + v- =  1.1118D-01
TOTAL ENERGY in ryd. :            -3304.86858973

Iteration finished on 2020/ 2/20 at 21: 3:52
               Ne        
          TOT 10.95558720
      ITERATION   6 charge neutrality in unit cell =    -0.044413
                new E FERMI   0.4118308587  DOS(E_F) =     8.053520
      ITERATION   6 average rms-error : v+ + v- =  1.0628D-01
TOTAL ENERGY in ryd. :            -3304.87082519

Iteration finished on 2020/ 2/20 at 21: 3:53
               Ne        
          TOT 10.95678291
      ITERATION   7 charge neutrality in unit cell =    -0.043217
                new E FERMI   0.4171673183  DOS(E_F) =     8.098458
      ITERATION   7 average rms-error : v+ + v- =  1.0177D-01
TOTAL ENERGY in ryd. :            -3304.87255325

Iteration finished on 2020/ 2/20 at 21: 3:54
               Ne        
          TOT 10.95916873
      ITERATION   8 charge neutrality in unit cell =    -0.040831
                new E FERMI   0.4222010530  DOS(E_F) =     8.111525
      ITERATION   8 average rms-error : v+ + v- =  9.7635D-02
TOTAL ENERGY in ryd. :            -3304.87387739

Iteration finished on 2020/ 2/20 at 21: 3:55
               Ne        
          TOT 10.96189719
      ITERATION   9 charge neutrality in unit cell =    -0.038103
                new E FERMI   0.4269005403  DOS(E_F) =     8.107865
      ITERATION   9 average rms-error : v+ + v- =  9.3815D-02
TOTAL ENERGY in ryd. :            -3304.87489236

Iteration finished on 2020/ 2/20 at 21: 3:56
               Ne        
          TOT 10.96458667
      ITERATION  10 charge neutrality in unit cell =    -0.035413
                new E FERMI   0.4312751778  DOS(E_F) =     8.095146
      ITERATION  10 average rms-error : v+ + v- =  9.0273D-02
TOTAL ENERGY in ryd. :            -3304.87567514

Iteration finished on 2020/ 2/20 at 21: 3:56
               Ne        
          TOT 10.96708329
      ITERATION  11 charge neutrality in unit cell =    -0.032917
                new E FERMI   0.4353503747  DOS(E_F) =     8.077330
      ITERATION  11 average rms-error : v+ + v- =  8.6972D-02
TOTAL ENERGY in ryd. :            -3304.87628488

Iteration finished on 2020/ 2/20 at 21: 3:57
               Ne        
          TOT 10.96933998
      ITERATION  12 charge neutrality in unit cell =    -0.030660
                new E FERMI   0.4391559817  DOS(E_F) =     8.056540
      ITERATION  12 average rms-error : v+ + v- =  8.3880D-02
TOTAL ENERGY in ryd. :            -3304.87676574

Iteration finished on 2020/ 2/20 at 21: 3:58
               Ne        
          TOT 10.97135720
      ITERATION  13 charge neutrality in unit cell =    -0.028643
                new E FERMI   0.4427211897  DOS(E_F) =     8.033977
      ITERATION  13 average rms-error : v+ + v- =  8.0971D-02
TOTAL ENERGY in ryd. :            -3304.87715025

Iteration finished on 2020/ 2/20 at 21: 3:59
               Ne        
          TOT 10.97315449
      ITERATION  14 charge neutrality in unit cell =    -0.026846
                new E FERMI   0.4460725367  DOS(E_F) =     8.010366
      ITERATION  14 average rms-error : v+ + v- =  7.8222D-02
TOTAL ENERGY in ryd. :            -3304.87746219

Iteration finished on 2020/ 2/20 at 21: 4: 0
               Ne        
          TOT 10.97475715
      ITERATION  15 charge neutrality in unit cell =    -0.025243
                new E FERMI   0.4492333569  DOS(E_F) =     7.986172
      ITERATION  15 average rms-error : v+ + v- =  7.5615D-02
TOTAL ENERGY in ryd. :            -3304.87771894

Iteration finished on 2020/ 2/20 at 21: 4: 0
               Ne        
          TOT 10.97619050
      ITERATION  16 charge neutrality in unit cell =    -0.023810
                new E FERMI   0.4522238556  DOS(E_F) =     7.961717
      ITERATION  16 average rms-error : v+ + v- =  7.3136D-02
TOTAL ENERGY in ryd. :            -3304.87793317

Iteration finished on 2020/ 2/20 at 21: 4: 1
               Ne        
          TOT 10.97747760
      ITERATION  17 charge neutrality in unit cell =    -0.022522
                new E FERMI   0.4550614196  DOS(E_F) =     7.937231
      ITERATION  17 average rms-error : v+ + v- =  7.0770D-02
TOTAL ENERGY in ryd. :            -3304.87811421

Iteration finished on 2020/ 2/20 at 21: 4: 2
               Ne        
          TOT 10.97863864
      ITERATION  18 charge neutrality in unit cell =    -0.021361
                new E FERMI   0.4577609871  DOS(E_F) =     7.912881
      ITERATION  18 average rms-error : v+ + v- =  6.8509D-02
TOTAL ENERGY in ryd. :            -3304.87826893

Iteration finished on 2020/ 2/20 at 21: 4: 3
               Ne        
          TOT 10.97969096
      ITERATION  19 charge neutrality in unit cell =    -0.020309
                new E FERMI   0.4603354037  DOS(E_F) =     7.888793
      ITERATION  19 average rms-error : v+ + v- =  6.6341D-02
TOTAL ENERGY in ryd. :            -3304.87840245

Iteration finished on 2020/ 2/20 at 21: 4: 3
               Ne        
          TOT 10.98064931
      ITERATION  20 charge neutrality in unit cell =    -0.019351
                new E FERMI   0.4627957405  DOS(E_F) =     7.865058
      ITERATION  20 average rms-error : v+ + v- =  6.4261D-02
TOTAL ENERGY in ryd. :            -3304.87851860

Iteration finished on 2020/ 2/20 at 21: 4: 4
               Ne        
          TOT 10.98152622
      ITERATION  21 charge neutrality in unit cell =    -0.018474
                new E FERMI   0.4651515665  DOS(E_F) =     7.841744
      ITERATION  21 average rms-error : v+ + v- =  6.2261D-02
TOTAL ENERGY in ryd. :            -3304.87862032

Iteration finished on 2020/ 2/20 at 21: 4: 5
               Ne        
          TOT 10.98233231
      ITERATION  22 charge neutrality in unit cell =    -0.017668
                new E FERMI   0.4674111807  DOS(E_F) =     7.818898
      ITERATION  22 average rms-error : v+ + v- =  6.0336D-02
TOTAL ENERGY in ryd. :            -3304.87870987

Iteration finished on 2020/ 2/20 at 21: 4: 6
               Ne        
          TOT 10.98307660
      ITERATION  23 charge neutrality in unit cell =    -0.016923
                new E FERMI   0.4695818068  DOS(E_F) =     7.796553
      ITERATION  23 average rms-error : v+ + v- =  5.8481D-02
TOTAL ENERGY in ryd. :            -3304.87878901

Iteration finished on 2020/ 2/20 at 21: 4: 6
               Ne        
          TOT 10.98376675
      ITERATION  24 charge neutrality in unit cell =    -0.016233
                new E FERMI   0.4716697570  DOS(E_F) =     7.774731
      ITERATION  24 average rms-error : v+ + v- =  5.6692D-02
TOTAL ENERGY in ryd. :            -3304.87885914

Iteration finished on 2020/ 2/20 at 21: 4: 7
               Ne        
          TOT 10.98440928
      ITERATION  25 charge neutrality in unit cell =    -0.015591
                new E FERMI   0.4736805701  DOS(E_F) =     7.753442
      ITERATION  25 average rms-error : v+ + v- =  5.4965D-02
TOTAL ENERGY in ryd. :            -3304.87892140

Iteration finished on 2020/ 2/20 at 21: 4: 8
               Ne        
          TOT 10.98500973
      ITERATION  26 charge neutrality in unit cell =    -0.014990
                new E FERMI   0.4756191271  DOS(E_F) =     7.732693
      ITERATION  26 average rms-error : v+ + v- =  5.3296D-02
TOTAL ENERGY in ryd. :            -3304.87897672

Iteration finished on 2020/ 2/20 at 21: 4: 9
               Ne        
          TOT 10.98557286
      ITERATION  27 charge neutrality in unit cell =    -0.014427
                new E FERMI   0.4774897490  DOS(E_F) =     7.712483
      ITERATION  27 average rms-error : v+ + v- =  5.1683D-02
TOTAL ENERGY in ryd. :            -3304.87902589

Iteration finished on 2020/ 2/20 at 21: 4:10
               Ne        
          TOT 10.98610271
      ITERATION  28 charge neutrality in unit cell =    -0.013897
                new E FERMI   0.4792962791  DOS(E_F) =     7.692810
      ITERATION  28 average rms-error : v+ + v- =  5.0122D-02
TOTAL ENERGY in ryd. :            -3304.87906955

Iteration finished on 2020/ 2/20 at 21: 4:10
               Ne        
          TOT 10.98660275
      ITERATION  29 charge neutrality in unit cell =    -0.013397
                new E FERMI   0.4810421522  DOS(E_F) =     7.673667
      ITERATION  29 average rms-error : v+ + v- =  4.8613D-02
TOTAL ENERGY in ryd. :            -3304.87910829

Iteration finished on 2020/ 2/20 at 21: 4:11
               Ne        
          TOT 10.98707598
      ITERATION  30 charge neutrality in unit cell =    -0.012924
                new E FERMI   0.4827304534  DOS(E_F) =     7.655045
      ITERATION  30 average rms-error : v+ + v- =  4.7151D-02
TOTAL ENERGY in ryd. :            -3304.87914258

Iteration finished on 2020/ 2/20 at 21: 4:12
               Ne        
          TOT 10.98752496
      ITERATION  31 charge neutrality in unit cell =    -0.012475
                new E FERMI   0.4843639677  DOS(E_F) =     7.636935
      ITERATION  31 average rms-error : v+ + v- =  4.5736D-02
TOTAL ENERGY in ryd. :            -3304.87917287

Iteration finished on 2020/ 2/20 at 21: 4:13
               Ne        
          TOT 10.98795191
      ITERATION  32 charge neutrality in unit cell =    -0.012048
                new E FERMI   0.4859452214  DOS(E_F) =     7.619325
      ITERATION  32 average rms-error : v+ + v- =  4.4366D-02
TOTAL ENERGY in ryd. :            -3304.87919953

Iteration finished on 2020/ 2/20 at 21: 4:13
               Ne        
          TOT 10.98835877
      ITERATION  33 charge neutrality in unit cell =    -0.011641
                new E FERMI   0.4874765183  DOS(E_F) =     7.602205
      ITERATION  33 average rms-error : v+ + v- =  4.3038D-02
TOTAL ENERGY in ryd. :            -3304.87922292

Iteration finished on 2020/ 2/20 at 21: 4:14
               Ne        
          TOT 10.98874719
      ITERATION  34 charge neutrality in unit cell =    -0.011253
                new E FERMI   0.4889599691  DOS(E_F) =     7.585562
      ITERATION  34 average rms-error : v+ + v- =  4.1751D-02
TOTAL ENERGY in ryd. :            -3304.87924333

Iteration finished on 2020/ 2/20 at 21: 4:15
               Ne        
          TOT 10.98911865
      ITERATION  35 charge neutrality in unit cell =    -0.010881
                new E FERMI   0.4903975171  DOS(E_F) =     7.569384
      ITERATION  35 average rms-error : v+ + v- =  4.0504D-02
TOTAL ENERGY in ryd. :            -3304.87926105

Iteration finished on 2020/ 2/20 at 21: 4:16
               Ne        
          TOT 10.98947441
      ITERATION  36 charge neutrality in unit cell =    -0.010526
                new E FERMI   0.4917909598  DOS(E_F) =     7.553659
      ITERATION  36 average rms-error : v+ + v- =  3.9295D-02
TOTAL ENERGY in ryd. :            -3304.87927632

Iteration finished on 2020/ 2/20 at 21: 4:16
               Ne        
          TOT 10.98981560
      ITERATION  37 charge neutrality in unit cell =    -0.010184
                new E FERMI   0.4931419672  DOS(E_F) =     7.538375
      ITERATION  37 average rms-error : v+ + v- =  3.8122D-02
TOTAL ENERGY in ryd. :            -3304.87928937

Iteration finished on 2020/ 2/20 at 21: 4:17
               Ne        
          TOT 10.99014321
      ITERATION  38 charge neutrality in unit cell =    -0.009857
                new E FERMI   0.4944520973  DOS(E_F) =     7.523520
      ITERATION  38 average rms-error : v+ + v- =  3.6986D-02
TOTAL ENERGY in ryd. :            -3304.87930041

Iteration finished on 2020/ 2/20 at 21: 4:18
               Ne        
          TOT 10.99045812
      ITERATION  39 charge neutrality in unit cell =    -0.009542
                new E FERMI   0.4957228096  DOS(E_F) =     7.509083
      ITERATION  39 average rms-error : v+ + v- =  3.5883D-02
TOTAL ENERGY in ryd. :            -3304.87930964

Iteration finished on 2020/ 2/20 at 21: 4:19
               Ne        
          TOT 10.99076110
      ITERATION  40 charge neutrality in unit cell =    -0.009239
                new E FERMI   0.4969554763  DOS(E_F) =     7.495051
      ITERATION  40 average rms-error : v+ + v- =  3.4814D-02
TOTAL ENERGY in ryd. :            -3304.87931721

Iteration finished on 2020/ 2/20 at 21: 4:19
               Ne        
          TOT 10.99105286
      ITERATION  41 charge neutrality in unit cell =    -0.008947
                new E FERMI   0.4981513918  DOS(E_F) =     7.481415
      ITERATION  41 average rms-error : v+ + v- =  3.3777D-02
TOTAL ENERGY in ryd. :            -3304.87932360

Iteration finished on 2020/ 2/20 at 21: 4:20
               Ne        
          TOT 10.99133402
      ITERATION  42 charge neutrality in unit cell =    -0.008666
                new E FERMI   0.4993117813  DOS(E_F) =     7.468161
      ITERATION  42 average rms-error : v+ + v- =  3.2772D-02
TOTAL ENERGY in ryd. :            -3304.87932834

Iteration finished on 2020/ 2/20 at 21: 4:21
               Ne        
          TOT 10.99160516
      ITERATION  43 charge neutrality in unit cell =    -0.008395
                new E FERMI   0.5004378076  DOS(E_F) =     7.455281
      ITERATION  43 average rms-error : v+ + v- =  3.1796D-02
TOTAL ENERGY in ryd. :            -3304.87933187

Iteration finished on 2020/ 2/20 at 21: 4:22
               Ne        
          TOT 10.99186677
      ITERATION  44 charge neutrality in unit cell =    -0.008133
                new E FERMI   0.5015305771  DOS(E_F) =     7.442764
      ITERATION  44 average rms-error : v+ + v- =  3.0849D-02
TOTAL ENERGY in ryd. :            -3304.87933431

Iteration finished on 2020/ 2/20 at 21: 4:22
               Ne        
          TOT 10.99211934
      ITERATION  45 charge neutrality in unit cell =    -0.007881
                new E FERMI   0.5025911455  DOS(E_F) =     7.430599
      ITERATION  45 average rms-error : v+ + v- =  2.9931D-02
TOTAL ENERGY in ryd. :            -3304.87933576

Iteration finished on 2020/ 2/20 at 21: 4:23
               Ne        
          TOT 10.99236329
      ITERATION  46 charge neutrality in unit cell =    -0.007637
                new E FERMI   0.5036205219  DOS(E_F) =     7.418777
      ITERATION  46 average rms-error : v+ + v- =  2.9041D-02
TOTAL ENERGY in ryd. :            -3304.87933633

Iteration finished on 2020/ 2/20 at 21: 4:24
               Ne        
          TOT 10.99259900
      ITERATION  47 charge neutrality in unit cell =    -0.007401
                new E FERMI   0.5046196729  DOS(E_F) =     7.407288
      ITERATION  47 average rms-error : v+ + v- =  2.8176D-02
TOTAL ENERGY in ryd. :            -3304.87933612

Iteration finished on 2020/ 2/20 at 21: 4:24
               Ne        
          TOT 10.99282685
      ITERATION  48 charge neutrality in unit cell =    -0.007173
                new E FERMI   0.5055895257  DOS(E_F) =     7.396124
      ITERATION  48 average rms-error : v+ + v- =  2.7338D-02
TOTAL ENERGY in ryd. :            -3304.87933520

Iteration finished on 2020/ 2/20 at 21: 4:25
               Ne        
          TOT 10.99304716
      ITERATION  49 charge neutrality in unit cell =    -0.006953
                new E FERMI   0.5065309716  DOS(E_F) =     7.385274
      ITERATION  49 average rms-error : v+ + v- =  2.6524D-02
TOTAL ENERGY in ryd. :            -3304.87933366

Iteration finished on 2020/ 2/20 at 21: 4:26
               Ne        
          TOT 10.99326026
      ITERATION  50 charge neutrality in unit cell =    -0.006740
                new E FERMI   0.5074448683  DOS(E_F) =     7.374731
      ITERATION  50 average rms-error : v+ + v- =  2.5735D-02
TOTAL ENERGY in ryd. :            -3304.87933156

Iteration finished on 2020/ 2/20 at 21: 4:27
               Ne        
          TOT 10.99346642
      ITERATION  51 charge neutrality in unit cell =    -0.006534
                new E FERMI   0.5083320418  DOS(E_F) =     7.364486
      ITERATION  51 average rms-error : v+ + v- =  2.4969D-02
TOTAL ENERGY in ryd. :            -3304.87932897

Iteration finished on 2020/ 2/20 at 21: 4:27
               Ne        
          TOT 10.99366593
      ITERATION  52 charge neutrality in unit cell =    -0.006334
                new E FERMI   0.5091932891  DOS(E_F) =     7.354531
      ITERATION  52 average rms-error : v+ + v- =  2.4226D-02
TOTAL ENERGY in ryd. :            -3304.87932595

Iteration finished on 2020/ 2/20 at 21: 4:28
               Ne        
          TOT 10.99385904
      ITERATION  53 charge neutrality in unit cell =    -0.006141
                new E FERMI   0.5100293794  DOS(E_F) =     7.344858
      ITERATION  53 average rms-error : v+ + v- =  2.3505D-02
TOTAL ENERGY in ryd. :            -3304.87932255

Iteration finished on 2020/ 2/20 at 21: 4:29
               Ne        
          TOT 10.99404598
      ITERATION  54 charge neutrality in unit cell =    -0.005954
                new E FERMI   0.5108410561  DOS(E_F) =     7.335458
      ITERATION  54 average rms-error : v+ + v- =  2.2805D-02
TOTAL ENERGY in ryd. :            -3304.87931883

Iteration finished on 2020/ 2/20 at 21: 4:30
               Ne        
          TOT 10.99422699
      ITERATION  55 charge neutrality in unit cell =    -0.005773
                new E FERMI   0.5116290377  DOS(E_F) =     7.326326
      ITERATION  55 average rms-error : v+ + v- =  2.2127D-02
TOTAL ENERGY in ryd. :            -3304.87931482

Iteration finished on 2020/ 2/20 at 21: 4:31
               Ne        
          TOT 10.99440228
      ITERATION  56 charge neutrality in unit cell =    -0.005598
                new E FERMI   0.5123940196  DOS(E_F) =     7.317452
      ITERATION  56 average rms-error : v+ + v- =  2.1468D-02
TOTAL ENERGY in ryd. :            -3304.87931057

Iteration finished on 2020/ 2/20 at 21: 4:31
               Ne        
          TOT 10.99457206
      ITERATION  57 charge neutrality in unit cell =    -0.005428
                new E FERMI   0.5131366748  DOS(E_F) =     7.308830
      ITERATION  57 average rms-error : v+ + v- =  2.0829D-02
TOTAL ENERGY in ryd. :            -3304.87930611

Iteration finished on 2020/ 2/20 at 21: 4:32
               Ne        
          TOT 10.99473651
      ITERATION  58 charge neutrality in unit cell =    -0.005263
                new E FERMI   0.5138576554  DOS(E_F) =     7.300454
      ITERATION  58 average rms-error : v+ + v- =  2.0209D-02
TOTAL ENERGY in ryd. :            -3304.87930148

Iteration finished on 2020/ 2/20 at 21: 4:33
               Ne        
          TOT 10.99489583
      ITERATION  59 charge neutrality in unit cell =    -0.005104
                new E FERMI   0.5145575928  DOS(E_F) =     7.292316
      ITERATION  59 average rms-error : v+ + v- =  1.9607D-02
TOTAL ENERGY in ryd. :            -3304.87929670

Iteration finished on 2020/ 2/20 at 21: 4:34
               Ne        
          TOT 10.99505020
      ITERATION  60 charge neutrality in unit cell =    -0.004950
                new E FERMI   0.5152370994  DOS(E_F) =     7.284410
      ITERATION  60 average rms-error : v+ + v- =  1.9023D-02
TOTAL ENERGY in ryd. :            -3304.87929182

Iteration finished on 2020/ 2/20 at 21: 4:34
               Ne        
          TOT 10.99519976
      ITERATION  61 charge neutrality in unit cell =    -0.004800
                new E FERMI   0.5158967689  DOS(E_F) =     7.276729
      ITERATION  61 average rms-error : v+ + v- =  1.8456D-02
TOTAL ENERGY in ryd. :            -3304.87928684

Iteration finished on 2020/ 2/20 at 21: 4:35
               Ne        
          TOT 10.99534470
      ITERATION  62 charge neutrality in unit cell =    -0.004655
                new E FERMI   0.5165371770  DOS(E_F) =     7.269268
      ITERATION  62 average rms-error : v+ + v- =  1.7907D-02
TOTAL ENERGY in ryd. :            -3304.87928180

Iteration finished on 2020/ 2/20 at 21: 4:36
               Ne        
          TOT 10.99548516
      ITERATION  63 charge neutrality in unit cell =    -0.004515
                new E FERMI   0.5171588823  DOS(E_F) =     7.262020
      ITERATION  63 average rms-error : v+ + v- =  1.7373D-02
TOTAL ENERGY in ryd. :            -3304.87927671

Iteration finished on 2020/ 2/20 at 21: 4:37
               Ne        
          TOT 10.99562130
      ITERATION  64 charge neutrality in unit cell =    -0.004379
                new E FERMI   0.5177624268  DOS(E_F) =     7.254980
      ITERATION  64 average rms-error : v+ + v- =  1.6856D-02
TOTAL ENERGY in ryd. :            -3304.87927159

Iteration finished on 2020/ 2/20 at 21: 4:37
               Ne        
          TOT 10.99575324
      ITERATION  65 charge neutrality in unit cell =    -0.004247
                new E FERMI   0.5183483365  DOS(E_F) =     7.248141
      ITERATION  65 average rms-error : v+ + v- =  1.6354D-02
TOTAL ENERGY in ryd. :            -3304.87926646

Iteration finished on 2020/ 2/20 at 21: 4:38
               Ne        
          TOT 10.99588114
      ITERATION  66 charge neutrality in unit cell =    -0.004119
                new E FERMI   0.5189171219  DOS(E_F) =     7.241498
      ITERATION  66 average rms-error : v+ + v- =  1.5866D-02
TOTAL ENERGY in ryd. :            -3304.87926134

Iteration finished on 2020/ 2/20 at 21: 4:39
               Ne        
          TOT 10.99600512
      ITERATION  67 charge neutrality in unit cell =    -0.003995
                new E FERMI   0.5194692787  DOS(E_F) =     7.235046
      ITERATION  67 average rms-error : v+ + v- =  1.5393D-02
TOTAL ENERGY in ryd. :            -3304.87925623

Iteration finished on 2020/ 2/20 at 21: 4:40
               Ne        
          TOT 10.99612531
      ITERATION  68 charge neutrality in unit cell =    -0.003875
                new E FERMI   0.5200052881  DOS(E_F) =     7.228780
      ITERATION  68 average rms-error : v+ + v- =  1.4935D-02
TOTAL ENERGY in ryd. :            -3304.87925115

Iteration finished on 2020/ 2/20 at 21: 4:41
               Ne        
          TOT 10.99624182
      ITERATION  69 charge neutrality in unit cell =    -0.003758
                new E FERMI   0.5205256174  DOS(E_F) =     7.222693
      ITERATION  69 average rms-error : v+ + v- =  1.4489D-02
TOTAL ENERGY in ryd. :            -3304.87924610

Iteration finished on 2020/ 2/20 at 21: 4:41
               Ne        
          TOT 10.99635478
      ITERATION  70 charge neutrality in unit cell =    -0.003645
                new E FERMI   0.5210307203  DOS(E_F) =     7.216782
      ITERATION  70 average rms-error : v+ + v- =  1.4058D-02
TOTAL ENERGY in ryd. :            -3304.87924111

Iteration finished on 2020/ 2/20 at 21: 4:42
               Ne        
          TOT 10.99646430
      ITERATION  71 charge neutrality in unit cell =    -0.003536
                new E FERMI   0.5215210374  DOS(E_F) =     7.211042
      ITERATION  71 average rms-error : v+ + v- =  1.3638D-02
TOTAL ENERGY in ryd. :            -3304.87923617

Iteration finished on 2020/ 2/20 at 21: 4:42
               Ne        
          TOT 10.99657049
      ITERATION  72 charge neutrality in unit cell =    -0.003430
                new E FERMI   0.5219969967  DOS(E_F) =     7.205467
      ITERATION  72 average rms-error : v+ + v- =  1.3232D-02
TOTAL ENERGY in ryd. :            -3304.87923129

Iteration finished on 2020/ 2/20 at 21: 4:43
               Ne        
          TOT 10.99667345
      ITERATION  73 charge neutrality in unit cell =    -0.003327
                new E FERMI   0.5224590138  DOS(E_F) =     7.200053
      ITERATION  73 average rms-error : v+ + v- =  1.2837D-02
TOTAL ENERGY in ryd. :            -3304.87922648

Iteration finished on 2020/ 2/20 at 21: 4:43
               Ne        
          TOT 10.99677329
      ITERATION  74 charge neutrality in unit cell =    -0.003227
                new E FERMI   0.5229074924  DOS(E_F) =     7.194796
      ITERATION  74 average rms-error : v+ + v- =  1.2454D-02
TOTAL ENERGY in ryd. :            -3304.87922174

Iteration finished on 2020/ 2/20 at 21: 4:44
               Ne        
          TOT 10.99687010
      ITERATION  75 charge neutrality in unit cell =    -0.003130
                new E FERMI   0.5233428246  DOS(E_F) =     7.189691
      ITERATION  75 average rms-error : v+ + v- =  1.2083D-02
TOTAL ENERGY in ryd. :            -3304.87921709

Iteration finished on 2020/ 2/20 at 21: 4:45
               Ne        
          TOT 10.99696397
      ITERATION  76 charge neutrality in unit cell =    -0.003036
                new E FERMI   0.5237653912  DOS(E_F) =     7.184734
      ITERATION  76 average rms-error : v+ + v- =  1.1722D-02
TOTAL ENERGY in ryd. :            -3304.87921251

Iteration finished on 2020/ 2/20 at 21: 4:45
               Ne        
          TOT 10.99705500
      ITERATION  77 charge neutrality in unit cell =    -0.002945
                new E FERMI   0.5241755623  DOS(E_F) =     7.179921
      ITERATION  77 average rms-error : v+ + v- =  1.1373D-02
TOTAL ENERGY in ryd. :            -3304.87920803

Iteration finished on 2020/ 2/20 at 21: 4:46
               Ne        
          TOT 10.99714328
      ITERATION  78 charge neutrality in unit cell =    -0.002857
                new E FERMI   0.5245736972  DOS(E_F) =     7.175248
      ITERATION  78 average rms-error : v+ + v- =  1.1033D-02
TOTAL ENERGY in ryd. :            -3304.87920363

Iteration finished on 2020/ 2/20 at 21: 4:46
               Ne        
          TOT 10.99722890
      ITERATION  79 charge neutrality in unit cell =    -0.002771
                new E FERMI   0.5249601450  DOS(E_F) =     7.170710
      ITERATION  79 average rms-error : v+ + v- =  1.0704D-02
TOTAL ENERGY in ryd. :            -3304.87919932

Iteration finished on 2020/ 2/20 at 21: 4:47
               Ne        
          TOT 10.99731192
      ITERATION  80 charge neutrality in unit cell =    -0.002688
                new E FERMI   0.5253352446  DOS(E_F) =     7.166305
      ITERATION  80 average rms-error : v+ + v- =  1.0385D-02
TOTAL ENERGY in ryd. :            -3304.87919510

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2020/ 2/20 at 21: 4:48
 -------------------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---------------------
