 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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: v3.1-1953-ga8f14635
  Compile options: gnu  
  serial number for files: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120540
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at 12: 5:40
               Ne        
          TOT 10.98700082
      ITERATION   1 charge neutrality in unit cell =    -0.012999
                new E FERMI   0.4113508475  DOS(E_F) =     6.161196
      ITERATION   1 average rms-error : v+ + v- =  1.6074D-01
TOTAL ENERGY in ryd. :            -3304.84999030

Iteration finished on 2023/11/10 at 12: 5:42
               Ne        
          TOT 10.96088429
      ITERATION   2 charge neutrality in unit cell =    -0.039116
                new E FERMI   0.4171937742  DOS(E_F) =     6.694540
      ITERATION   2 average rms-error : v+ + v- =  1.5152D-01
TOTAL ENERGY in ryd. :            -3304.85930509

Iteration finished on 2023/11/10 at 12: 5:44
               Ne        
          TOT 10.94637076
      ITERATION   3 charge neutrality in unit cell =    -0.053629
                new E FERMI   0.4248067598  DOS(E_F) =     7.044443
      ITERATION   3 average rms-error : v+ + v- =  1.4301D-01
TOTAL ENERGY in ryd. :            -3304.86694773

Iteration finished on 2023/11/10 at 12: 5:46
               Ne        
          TOT 10.94150082
      ITERATION   4 charge neutrality in unit cell =    -0.058499
                new E FERMI   0.4329013340  DOS(E_F) =     7.226962
      ITERATION   4 average rms-error : v+ + v- =  1.3524D-01
TOTAL ENERGY in ryd. :            -3304.87303579

Iteration finished on 2023/11/10 at 12: 5:48
               Ne        
          TOT 10.94242455
      ITERATION   5 charge neutrality in unit cell =    -0.057575
                new E FERMI   0.4407685515  DOS(E_F) =     7.318401
      ITERATION   5 average rms-error : v+ + v- =  1.2821D-01
TOTAL ENERGY in ryd. :            -3304.87776167

Iteration finished on 2023/11/10 at 12: 5:50
               Ne        
          TOT 10.94562164
      ITERATION   6 charge neutrality in unit cell =    -0.054378
                new E FERMI   0.4481516562  DOS(E_F) =     7.365243
      ITERATION   6 average rms-error : v+ + v- =  1.2185D-01
TOTAL ENERGY in ryd. :            -3304.88136564

Iteration finished on 2023/11/10 at 12: 5:51
               Ne        
          TOT 10.94943362
      ITERATION   7 charge neutrality in unit cell =    -0.050566
                new E FERMI   0.4549959733  DOS(E_F) =     7.388082
      ITERATION   7 average rms-error : v+ + v- =  1.1610D-01
TOTAL ENERGY in ryd. :            -3304.88409439

Iteration finished on 2023/11/10 at 12: 5:53
               Ne        
          TOT 10.95322002
      ITERATION   8 charge neutrality in unit cell =    -0.046780
                new E FERMI   0.4613208859  DOS(E_F) =     7.396147
      ITERATION   8 average rms-error : v+ + v- =  1.1088D-01
TOTAL ENERGY in ryd. :            -3304.88615855

Iteration finished on 2023/11/10 at 12: 5:55
               Ne        
          TOT 10.95675081
      ITERATION   9 charge neutrality in unit cell =    -0.043249
                new E FERMI   0.4671700128  DOS(E_F) =     7.394128
      ITERATION   9 average rms-error : v+ + v- =  1.0610D-01
TOTAL ENERGY in ryd. :            -3304.88772400

Iteration finished on 2023/11/10 at 12: 5:57
               Ne        
          TOT 10.95995756
      ITERATION  10 charge neutrality in unit cell =    -0.040042
                new E FERMI   0.4725922678  DOS(E_F) =     7.384831
      ITERATION  10 average rms-error : v+ + v- =  1.0172D-01
TOTAL ENERGY in ryd. :            -3304.88891715

Iteration finished on 2023/11/10 at 12: 5:59
               Ne        
          TOT 10.96283759
      ITERATION  11 charge neutrality in unit cell =    -0.037162
                new E FERMI   0.4776345363  DOS(E_F) =     7.370177
      ITERATION  11 average rms-error : v+ + v- =  9.7669D-02
TOTAL ENERGY in ryd. :            -3304.88983284

Iteration finished on 2023/11/10 at 12: 6: 1
               Ne        
          TOT 10.96541409
      ITERATION  12 charge neutrality in unit cell =    -0.034586
                new E FERMI   0.4823390824  DOS(E_F) =     7.351593
      ITERATION  12 average rms-error : v+ + v- =  9.3912D-02
TOTAL ENERGY in ryd. :            -3304.89054161

Iteration finished on 2023/11/10 at 12: 6: 2
               Ne        
          TOT 10.96771856
      ITERATION  13 charge neutrality in unit cell =    -0.032281
                new E FERMI   0.4867429895  DOS(E_F) =     7.330182
      ITERATION  13 average rms-error : v+ + v- =  9.0407D-02
TOTAL ENERGY in ryd. :            -3304.89109564

Iteration finished on 2023/11/10 at 12: 6: 4
               Ne        
          TOT 10.96978306
      ITERATION  14 charge neutrality in unit cell =    -0.030217
                new E FERMI   0.4908784375  DOS(E_F) =     7.306811
      ITERATION  14 average rms-error : v+ + v- =  8.7123D-02
TOTAL ENERGY in ryd. :            -3304.89153350

Iteration finished on 2023/11/10 at 12: 6: 6
               Ne        
          TOT 10.97163724
      ITERATION  15 charge neutrality in unit cell =    -0.028363
                new E FERMI   0.4947732652  DOS(E_F) =     7.282161
      ITERATION  15 average rms-error : v+ + v- =  8.4033D-02
TOTAL ENERGY in ryd. :            -3304.89188362

Iteration finished on 2023/11/10 at 12: 6: 8
               Ne        
          TOT 10.97330739
      ITERATION  16 charge neutrality in unit cell =    -0.026693
                new E FERMI   0.4984515740  DOS(E_F) =     7.256762
      ITERATION  16 average rms-error : v+ + v- =  8.1116D-02
TOTAL ENERGY in ryd. :            -3304.89216718

Iteration finished on 2023/11/10 at 12: 6:10
               Ne        
          TOT 10.97481648
      ITERATION  17 charge neutrality in unit cell =    -0.025184
                new E FERMI   0.5019342797  DOS(E_F) =     7.231023
      ITERATION  17 average rms-error : v+ + v- =  7.8352D-02
TOTAL ENERGY in ryd. :            -3304.89239934

Iteration finished on 2023/11/10 at 12: 6:12
               Ne        
          TOT 10.97618443
      ITERATION  18 charge neutrality in unit cell =    -0.023816
                new E FERMI   0.5052395874  DOS(E_F) =     7.205251
      ITERATION  18 average rms-error : v+ + v- =  7.5725D-02
TOTAL ENERGY in ryd. :            -3304.89259183

Iteration finished on 2023/11/10 at 12: 6:13
               Ne        
          TOT 10.97742852
      ITERATION  19 charge neutrality in unit cell =    -0.022571
                new E FERMI   0.5083833899  DOS(E_F) =     7.179676
      ITERATION  19 average rms-error : v+ + v- =  7.3223D-02
TOTAL ENERGY in ryd. :            -3304.89275322

Iteration finished on 2023/11/10 at 12: 6:15
               Ne        
          TOT 10.97856372
      ITERATION  20 charge neutrality in unit cell =    -0.021436
                new E FERMI   0.5113796002  DOS(E_F) =     7.154465
      ITERATION  20 average rms-error : v+ + v- =  7.0834D-02
TOTAL ENERGY in ryd. :            -3304.89288997

Iteration finished on 2023/11/10 at 12: 6:17
               Ne        
          TOT 10.97960304
      ITERATION  21 charge neutrality in unit cell =    -0.020397
                new E FERMI   0.5142404304  DOS(E_F) =     7.129734
      ITERATION  21 average rms-error : v+ + v- =  6.8548D-02
TOTAL ENERGY in ryd. :            -3304.89300691

Iteration finished on 2023/11/10 at 12: 6:19
               Ne        
          TOT 10.98055778
      ITERATION  22 charge neutrality in unit cell =    -0.019442
                new E FERMI   0.5169766262  DOS(E_F) =     7.105564
      ITERATION  22 average rms-error : v+ + v- =  6.6357D-02
TOTAL ENERGY in ryd. :            -3304.89310774

Iteration finished on 2023/11/10 at 12: 6:21
               Ne        
          TOT 10.98143778
      ITERATION  23 charge neutrality in unit cell =    -0.018562
                new E FERMI   0.5195976661  DOS(E_F) =     7.082005
      ITERATION  23 average rms-error : v+ + v- =  6.4254D-02
TOTAL ENERGY in ryd. :            -3304.89319528

Iteration finished on 2023/11/10 at 12: 6:23
               Ne        
          TOT 10.98225158
      ITERATION  24 charge neutrality in unit cell =    -0.017748
                new E FERMI   0.5221119309  DOS(E_F) =     7.059088
      ITERATION  24 average rms-error : v+ + v- =  6.2233D-02
TOTAL ENERGY in ryd. :            -3304.89327173

Iteration finished on 2023/11/10 at 12: 6:24
               Ne        
          TOT 10.98300664
      ITERATION  25 charge neutrality in unit cell =    -0.016993
                new E FERMI   0.5245268500  DOS(E_F) =     7.036825
      ITERATION  25 average rms-error : v+ + v- =  6.0288D-02
TOTAL ENERGY in ryd. :            -3304.89333878

Iteration finished on 2023/11/10 at 12: 6:26
               Ne        
          TOT 10.98370942
      ITERATION  26 charge neutrality in unit cell =    -0.016291
                new E FERMI   0.5268490267  DOS(E_F) =     7.015221
      ITERATION  26 average rms-error : v+ + v- =  5.8414D-02
TOTAL ENERGY in ryd. :            -3304.89339781

Iteration finished on 2023/11/10 at 12: 6:28
               Ne        
          TOT 10.98436557
      ITERATION  27 charge neutrality in unit cell =    -0.015634
                new E FERMI   0.5290843466  DOS(E_F) =     6.994269
      ITERATION  27 average rms-error : v+ + v- =  5.6607D-02
TOTAL ENERGY in ryd. :            -3304.89344990

Iteration finished on 2023/11/10 at 12: 6:30
               Ne        
          TOT 10.98498001
      ITERATION  28 charge neutrality in unit cell =    -0.015020
                new E FERMI   0.5312380713  DOS(E_F) =     6.973960
      ITERATION  28 average rms-error : v+ + v- =  5.4864D-02
TOTAL ENERGY in ryd. :            -3304.89349593

Iteration finished on 2023/11/10 at 12: 6:32
               Ne        
          TOT 10.98555702
      ITERATION  29 charge neutrality in unit cell =    -0.014443
                new E FERMI   0.5333149195  DOS(E_F) =     6.954278
      ITERATION  29 average rms-error : v+ + v- =  5.3181D-02
TOTAL ENERGY in ryd. :            -3304.89353665

Iteration finished on 2023/11/10 at 12: 6:33
               Ne        
          TOT 10.98610033
      ITERATION  30 charge neutrality in unit cell =    -0.013900
                new E FERMI   0.5353191374  DOS(E_F) =     6.935207
      ITERATION  30 average rms-error : v+ + v- =  5.1555D-02
TOTAL ENERGY in ryd. :            -3304.89357265

Iteration finished on 2023/11/10 at 12: 6:35
               Ne        
          TOT 10.98661321
      ITERATION  31 charge neutrality in unit cell =    -0.013387
                new E FERMI   0.5372545594  DOS(E_F) =     6.916727
      ITERATION  31 average rms-error : v+ + v- =  4.9983D-02
TOTAL ENERGY in ryd. :            -3304.89360446

Iteration finished on 2023/11/10 at 12: 6:37
               Ne        
          TOT 10.98709851
      ITERATION  32 charge neutrality in unit cell =    -0.012901
                new E FERMI   0.5391246604  DOS(E_F) =     6.898821
      ITERATION  32 average rms-error : v+ + v- =  4.8463D-02
TOTAL ENERGY in ryd. :            -3304.89363252

Iteration finished on 2023/11/10 at 12: 6:39
               Ne        
          TOT 10.98755871
      ITERATION  33 charge neutrality in unit cell =    -0.012441
                new E FERMI   0.5409326019  DOS(E_F) =     6.881469
      ITERATION  33 average rms-error : v+ + v- =  4.6992D-02
TOTAL ENERGY in ryd. :            -3304.89365721

Iteration finished on 2023/11/10 at 12: 6:41
               Ne        
          TOT 10.98799600
      ITERATION  34 charge neutrality in unit cell =    -0.012004
                new E FERMI   0.5426812710  DOS(E_F) =     6.864652
      ITERATION  34 average rms-error : v+ + v- =  4.5569D-02
TOTAL ENERGY in ryd. :            -3304.89367887

Iteration finished on 2023/11/10 at 12: 6:42
               Ne        
          TOT 10.98841229
      ITERATION  35 charge neutrality in unit cell =    -0.011588
                new E FERMI   0.5443733141  DOS(E_F) =     6.848352
      ITERATION  35 average rms-error : v+ + v- =  4.4191D-02
TOTAL ENERGY in ryd. :            -3304.89369779

Iteration finished on 2023/11/10 at 12: 6:44
               Ne        
          TOT 10.98880929
      ITERATION  36 charge neutrality in unit cell =    -0.011191
                new E FERMI   0.5460111672  DOS(E_F) =     6.832550
      ITERATION  36 average rms-error : v+ + v- =  4.2856D-02
TOTAL ENERGY in ryd. :            -3304.89371425

Iteration finished on 2023/11/10 at 12: 6:46
               Ne        
          TOT 10.98918847
      ITERATION  37 charge neutrality in unit cell =    -0.010812
                new E FERMI   0.5475970802  DOS(E_F) =     6.817229
      ITERATION  37 average rms-error : v+ + v- =  4.1564D-02
TOTAL ENERGY in ryd. :            -3304.89372847

Iteration finished on 2023/11/10 at 12: 6:48
               Ne        
          TOT 10.98955115
      ITERATION  38 charge neutrality in unit cell =    -0.010449
                new E FERMI   0.5491331399  DOS(E_F) =     6.802373
      ITERATION  38 average rms-error : v+ + v- =  4.0312D-02
TOTAL ENERGY in ryd. :            -3304.89374066

Iteration finished on 2023/11/10 at 12: 6:50
               Ne        
          TOT 10.98989850
      ITERATION  39 charge neutrality in unit cell =    -0.010101
                new E FERMI   0.5506212880  DOS(E_F) =     6.787965
      ITERATION  39 average rms-error : v+ + v- =  3.9099D-02
TOTAL ENERGY in ryd. :            -3304.89375101

Iteration finished on 2023/11/10 at 12: 6:52
               Ne        
          TOT 10.99023157
      ITERATION  40 charge neutrality in unit cell =    -0.009768
                new E FERMI   0.5520633382  DOS(E_F) =     6.773989
      ITERATION  40 average rms-error : v+ + v- =  3.7923D-02
TOTAL ENERGY in ryd. :            -3304.89375971

Iteration finished on 2023/11/10 at 12: 6:53
               Ne        
          TOT 10.99055127
      ITERATION  41 charge neutrality in unit cell =    -0.009449
                new E FERMI   0.5534609901  DOS(E_F) =     6.760433
      ITERATION  41 average rms-error : v+ + v- =  3.6783D-02
TOTAL ENERGY in ryd. :            -3304.89376689

Iteration finished on 2023/11/10 at 12: 6:55
               Ne        
          TOT 10.99085844
      ITERATION  42 charge neutrality in unit cell =    -0.009142
                new E FERMI   0.5548158415  DOS(E_F) =     6.747280
      ITERATION  42 average rms-error : v+ + v- =  3.5679D-02
TOTAL ENERGY in ryd. :            -3304.89377272

Iteration finished on 2023/11/10 at 12: 6:57
               Ne        
          TOT 10.99115382
      ITERATION  43 charge neutrality in unit cell =    -0.008846
                new E FERMI   0.5561293988  DOS(E_F) =     6.734519
      ITERATION  43 average rms-error : v+ + v- =  3.4608D-02
TOTAL ENERGY in ryd. :            -3304.89377731

Iteration finished on 2023/11/10 at 12: 6:59
               Ne        
          TOT 10.99143810
      ITERATION  44 charge neutrality in unit cell =    -0.008562
                new E FERMI   0.5574030868  DOS(E_F) =     6.722136
      ITERATION  44 average rms-error : v+ + v- =  3.3569D-02
TOTAL ENERGY in ryd. :            -3304.89378079

Iteration finished on 2023/11/10 at 12: 7: 1
               Ne        
          TOT 10.99171187
      ITERATION  45 charge neutrality in unit cell =    -0.008288
                new E FERMI   0.5586382558  DOS(E_F) =     6.710119
      ITERATION  45 average rms-error : v+ + v- =  3.2563D-02
TOTAL ENERGY in ryd. :            -3304.89378327

Iteration finished on 2023/11/10 at 12: 7: 2
               Ne        
          TOT 10.99197569
      ITERATION  46 charge neutrality in unit cell =    -0.008024
                new E FERMI   0.5598361896  DOS(E_F) =     6.698456
      ITERATION  46 average rms-error : v+ + v- =  3.1586D-02
TOTAL ENERGY in ryd. :            -3304.89378484

Iteration finished on 2023/11/10 at 12: 7: 4
               Ne        
          TOT 10.99223008
      ITERATION  47 charge neutrality in unit cell =    -0.007770
                new E FERMI   0.5609981105  DOS(E_F) =     6.687137
      ITERATION  47 average rms-error : v+ + v- =  3.0640D-02
TOTAL ENERGY in ryd. :            -3304.89378559

Iteration finished on 2023/11/10 at 12: 7: 6
               Ne        
          TOT 10.99247548
      ITERATION  48 charge neutrality in unit cell =    -0.007525
                new E FERMI   0.5621251853  DOS(E_F) =     6.676149
      ITERATION  48 average rms-error : v+ + v- =  2.9722D-02
TOTAL ENERGY in ryd. :            -3304.89378561

Iteration finished on 2023/11/10 at 12: 7: 8
               Ne        
          TOT 10.99271233
      ITERATION  49 charge neutrality in unit cell =    -0.007288
                new E FERMI   0.5632185297  DOS(E_F) =     6.665484
      ITERATION  49 average rms-error : v+ + v- =  2.8831D-02
TOTAL ENERGY in ryd. :            -3304.89378498

Iteration finished on 2023/11/10 at 12: 7:10
               Ne        
          TOT 10.99294102
      ITERATION  50 charge neutrality in unit cell =    -0.007059
                new E FERMI   0.5642792122  DOS(E_F) =     6.655131
      ITERATION  50 average rms-error : v+ + v- =  2.7967D-02
TOTAL ENERGY in ryd. :            -3304.89378377

Iteration finished on 2023/11/10 at 12: 7:11
               Ne        
          TOT 10.99316191
      ITERATION  51 charge neutrality in unit cell =    -0.006838
                new E FERMI   0.5653082579  DOS(E_F) =     6.645080
      ITERATION  51 average rms-error : v+ + v- =  2.7130D-02
TOTAL ENERGY in ryd. :            -3304.89378203

Iteration finished on 2023/11/10 at 12: 7:13
               Ne        
          TOT 10.99337534
      ITERATION  52 charge neutrality in unit cell =    -0.006625
                new E FERMI   0.5663066513  DOS(E_F) =     6.635323
      ITERATION  52 average rms-error : v+ + v- =  2.6317D-02
TOTAL ENERGY in ryd. :            -3304.89377983

Iteration finished on 2023/11/10 at 12: 7:15
               Ne        
          TOT 10.99358162
      ITERATION  53 charge neutrality in unit cell =    -0.006418
                new E FERMI   0.5672753393  DOS(E_F) =     6.625851
      ITERATION  53 average rms-error : v+ + v- =  2.5529D-02
TOTAL ENERGY in ryd. :            -3304.89377722

Iteration finished on 2023/11/10 at 12: 7:17
               Ne        
          TOT 10.99378104
      ITERATION  54 charge neutrality in unit cell =    -0.006219
                new E FERMI   0.5682152337  DOS(E_F) =     6.616655
      ITERATION  54 average rms-error : v+ + v- =  2.4765D-02
TOTAL ENERGY in ryd. :            -3304.89377425

Iteration finished on 2023/11/10 at 12: 7:19
               Ne        
          TOT 10.99397389
      ITERATION  55 charge neutrality in unit cell =    -0.006026
                new E FERMI   0.5691272132  DOS(E_F) =     6.607726
      ITERATION  55 average rms-error : v+ + v- =  2.4023D-02
TOTAL ENERGY in ryd. :            -3304.89377096

Iteration finished on 2023/11/10 at 12: 7:20
               Ne        
          TOT 10.99416041
      ITERATION  56 charge neutrality in unit cell =    -0.005840
                new E FERMI   0.5700121253  DOS(E_F) =     6.599058
      ITERATION  56 average rms-error : v+ + v- =  2.3304D-02
TOTAL ENERGY in ryd. :            -3304.89376740

Iteration finished on 2023/11/10 at 12: 7:22
               Ne        
          TOT 10.99434086
      ITERATION  57 charge neutrality in unit cell =    -0.005659
                new E FERMI   0.5708707882  DOS(E_F) =     6.590642
      ITERATION  57 average rms-error : v+ + v- =  2.2606D-02
TOTAL ENERGY in ryd. :            -3304.89376361

Iteration finished on 2023/11/10 at 12: 7:24
               Ne        
          TOT 10.99451546
      ITERATION  58 charge neutrality in unit cell =    -0.005485
                new E FERMI   0.5717039924  DOS(E_F) =     6.582470
      ITERATION  58 average rms-error : v+ + v- =  2.1929D-02
TOTAL ENERGY in ryd. :            -3304.89375961

Iteration finished on 2023/11/10 at 12: 7:26
               Ne        
          TOT 10.99468443
      ITERATION  59 charge neutrality in unit cell =    -0.005316
                new E FERMI   0.5725125019  DOS(E_F) =     6.574536
      ITERATION  59 average rms-error : v+ + v- =  2.1273D-02
TOTAL ENERGY in ryd. :            -3304.89375544

Iteration finished on 2023/11/10 at 12: 7:28
               Ne        
          TOT 10.99484797
      ITERATION  60 charge neutrality in unit cell =    -0.005152
                new E FERMI   0.5732970555  DOS(E_F) =     6.566834
      ITERATION  60 average rms-error : v+ + v- =  2.0636D-02
TOTAL ENERGY in ryd. :            -3304.89375113

Iteration finished on 2023/11/10 at 12: 7:30
               Ne        
          TOT 10.99500628
      ITERATION  61 charge neutrality in unit cell =    -0.004994
                new E FERMI   0.5740583685  DOS(E_F) =     6.559355
      ITERATION  61 average rms-error : v+ + v- =  2.0018D-02
TOTAL ENERGY in ryd. :            -3304.89374669

Iteration finished on 2023/11/10 at 12: 7:31
               Ne        
          TOT 10.99515955
      ITERATION  62 charge neutrality in unit cell =    -0.004840
                new E FERMI   0.5747971328  DOS(E_F) =     6.552093
      ITERATION  62 average rms-error : v+ + v- =  1.9418D-02
TOTAL ENERGY in ryd. :            -3304.89374216

Iteration finished on 2023/11/10 at 12: 7:33
               Ne        
          TOT 10.99530795
      ITERATION  63 charge neutrality in unit cell =    -0.004692
                new E FERMI   0.5755140187  DOS(E_F) =     6.545043
      ITERATION  63 average rms-error : v+ + v- =  1.8837D-02
TOTAL ENERGY in ryd. :            -3304.89373756

Iteration finished on 2023/11/10 at 12: 7:35
               Ne        
          TOT 10.99545166
      ITERATION  64 charge neutrality in unit cell =    -0.004548
                new E FERMI   0.5762096755  DOS(E_F) =     6.538198
      ITERATION  64 average rms-error : v+ + v- =  1.8273D-02
TOTAL ENERGY in ryd. :            -3304.89373290

Iteration finished on 2023/11/10 at 12: 7:37
               Ne        
          TOT 10.99559083
      ITERATION  65 charge neutrality in unit cell =    -0.004409
                new E FERMI   0.5768847324  DOS(E_F) =     6.531553
      ITERATION  65 average rms-error : v+ + v- =  1.7726D-02
TOTAL ENERGY in ryd. :            -3304.89372821

Iteration finished on 2023/11/10 at 12: 7:39
               Ne        
          TOT 10.99572562
      ITERATION  66 charge neutrality in unit cell =    -0.004274
                new E FERMI   0.5775397992  DOS(E_F) =     6.525100
      ITERATION  66 average rms-error : v+ + v- =  1.7195D-02
TOTAL ENERGY in ryd. :            -3304.89372349

Iteration finished on 2023/11/10 at 12: 7:41
               Ne        
          TOT 10.99585619
      ITERATION  67 charge neutrality in unit cell =    -0.004144
                new E FERMI   0.5781754669  DOS(E_F) =     6.518836
      ITERATION  67 average rms-error : v+ + v- =  1.6680D-02
TOTAL ENERGY in ryd. :            -3304.89371876

Iteration finished on 2023/11/10 at 12: 7:42
               Ne        
          TOT 10.99598266
      ITERATION  68 charge neutrality in unit cell =    -0.004017
                new E FERMI   0.5787923088  DOS(E_F) =     6.512754
      ITERATION  68 average rms-error : v+ + v- =  1.6180D-02
TOTAL ENERGY in ryd. :            -3304.89371404

Iteration finished on 2023/11/10 at 12: 7:44
               Ne        
          TOT 10.99610518
      ITERATION  69 charge neutrality in unit cell =    -0.003895
                new E FERMI   0.5793908807  DOS(E_F) =     6.506850
      ITERATION  69 average rms-error : v+ + v- =  1.5695D-02
TOTAL ENERGY in ryd. :            -3304.89370934

Iteration finished on 2023/11/10 at 12: 7:46
               Ne        
          TOT 10.99622388
      ITERATION  70 charge neutrality in unit cell =    -0.003776
                new E FERMI   0.5799717219  DOS(E_F) =     6.501117
      ITERATION  70 average rms-error : v+ + v- =  1.5225D-02
TOTAL ENERGY in ryd. :            -3304.89370466

Iteration finished on 2023/11/10 at 12: 7:48
               Ne        
          TOT 10.99633889
      ITERATION  71 charge neutrality in unit cell =    -0.003661
                new E FERMI   0.5805353552  DOS(E_F) =     6.495552
      ITERATION  71 average rms-error : v+ + v- =  1.4769D-02
TOTAL ENERGY in ryd. :            -3304.89370002

Iteration finished on 2023/11/10 at 12: 7:50
               Ne        
          TOT 10.99645032
      ITERATION  72 charge neutrality in unit cell =    -0.003550
                new E FERMI   0.5810822882  DOS(E_F) =     6.490149
      ITERATION  72 average rms-error : v+ + v- =  1.4327D-02
TOTAL ENERGY in ryd. :            -3304.89369542

Iteration finished on 2023/11/10 at 12: 7:51
               Ne        
          TOT 10.99655830
      ITERATION  73 charge neutrality in unit cell =    -0.003442
                new E FERMI   0.5816130131  DOS(E_F) =     6.484904
      ITERATION  73 average rms-error : v+ + v- =  1.3897D-02
TOTAL ENERGY in ryd. :            -3304.89369087

Iteration finished on 2023/11/10 at 12: 7:53
               Ne        
          TOT 10.99666293
      ITERATION  74 charge neutrality in unit cell =    -0.003337
                new E FERMI   0.5821280077  DOS(E_F) =     6.479812
      ITERATION  74 average rms-error : v+ + v- =  1.3481D-02
TOTAL ENERGY in ryd. :            -3304.89368638

Iteration finished on 2023/11/10 at 12: 7:55
               Ne        
          TOT 10.99676433
      ITERATION  75 charge neutrality in unit cell =    -0.003236
                new E FERMI   0.5826277356  DOS(E_F) =     6.474869
      ITERATION  75 average rms-error : v+ + v- =  1.3077D-02
TOTAL ENERGY in ryd. :            -3304.89368194

Iteration finished on 2023/11/10 at 12: 7:57
               Ne        
          TOT 10.99686259
      ITERATION  76 charge neutrality in unit cell =    -0.003137
                new E FERMI   0.5831126466  DOS(E_F) =     6.470070
      ITERATION  76 average rms-error : v+ + v- =  1.2685D-02
TOTAL ENERGY in ryd. :            -3304.89367758

Iteration finished on 2023/11/10 at 12: 7:59
               Ne        
          TOT 10.99695783
      ITERATION  77 charge neutrality in unit cell =    -0.003042
                new E FERMI   0.5835831773  DOS(E_F) =     6.465412
      ITERATION  77 average rms-error : v+ + v- =  1.2305D-02
TOTAL ENERGY in ryd. :            -3304.89367329

Iteration finished on 2023/11/10 at 12: 8: 0
               Ne        
          TOT 10.99705012
      ITERATION  78 charge neutrality in unit cell =    -0.002950
                new E FERMI   0.5840397515  DOS(E_F) =     6.460890
      ITERATION  78 average rms-error : v+ + v- =  1.1936D-02
TOTAL ENERGY in ryd. :            -3304.89366907

Iteration finished on 2023/11/10 at 12: 8: 2
               Ne        
          TOT 10.99713958
      ITERATION  79 charge neutrality in unit cell =    -0.002860
                new E FERMI   0.5844827805  DOS(E_F) =     6.456501
      ITERATION  79 average rms-error : v+ + v- =  1.1578D-02
TOTAL ENERGY in ryd. :            -3304.89366492

Iteration finished on 2023/11/10 at 12: 8: 4
               Ne        
          TOT 10.99722629
      ITERATION  80 charge neutrality in unit cell =    -0.002774
                new E FERMI   0.5849126636  DOS(E_F) =     6.452240
      ITERATION  80 average rms-error : v+ + v- =  1.1231D-02
TOTAL ENERGY in ryd. :            -3304.89366086

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at 12: 8: 6
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 7346 allocations and 7230 deallocations, remaining memory(B):-14707398
 Memory occupation peak: 31901 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
