 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20231110095335
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2023/11/10 at  9:53:35
               Ne        
          TOT 10.92939781
      ITERATION   1 charge neutrality in unit cell =    -0.070602
                new E FERMI   0.4200119905  DOS(E_F) =     6.554846
      ITERATION   1 average rms-error : v+ + v- =  1.7800D-01
TOTAL ENERGY in ryd. :            -3304.84046718

Iteration finished on 2023/11/10 at  9:53:37
               Ne        
          TOT 10.92467882
      ITERATION   2 charge neutrality in unit cell =    -0.075321
                new E FERMI   0.4311831806  DOS(E_F) =     6.742449
      ITERATION   2 average rms-error : v+ + v- =  1.6690D-01
TOTAL ENERGY in ryd. :            -3304.85363105

Iteration finished on 2023/11/10 at  9:53:38
               Ne        
          TOT 10.92719543
      ITERATION   3 charge neutrality in unit cell =    -0.072805
                new E FERMI   0.4417933589  DOS(E_F) =     6.861767
      ITERATION   3 average rms-error : v+ + v- =  1.5689D-01
TOTAL ENERGY in ryd. :            -3304.86386200

Iteration finished on 2023/11/10 at  9:53:40
               Ne        
          TOT 10.93175500
      ITERATION   4 charge neutrality in unit cell =    -0.068245
                new E FERMI   0.4516171970  DOS(E_F) =     6.946878
      ITERATION   4 average rms-error : v+ + v- =  1.4793D-01
TOTAL ENERGY in ryd. :            -3304.87167613

Iteration finished on 2023/11/10 at  9:53:42
               Ne        
          TOT 10.93665712
      ITERATION   5 charge neutrality in unit cell =    -0.063343
                new E FERMI   0.4606561400  DOS(E_F) =     7.007776
      ITERATION   5 average rms-error : v+ + v- =  1.3990D-01
TOTAL ENERGY in ryd. :            -3304.87760287

Iteration finished on 2023/11/10 at  9:53:44
               Ne        
          TOT 10.94140903
      ITERATION   6 charge neutrality in unit cell =    -0.058591
                new E FERMI   0.4689676911  DOS(E_F) =     7.049343
      ITERATION   6 average rms-error : v+ + v- =  1.3268D-01
TOTAL ENERGY in ryd. :            -3304.88208814

Iteration finished on 2023/11/10 at  9:53:46
               Ne        
          TOT 10.94585739
      ITERATION   7 charge neutrality in unit cell =    -0.054143
                new E FERMI   0.4766205415  DOS(E_F) =     7.074829
      ITERATION   7 average rms-error : v+ + v- =  1.2616D-01
TOTAL ENERGY in ryd. :            -3304.88548337

Iteration finished on 2023/11/10 at  9:53:47
               Ne        
          TOT 10.94994510
      ITERATION   8 charge neutrality in unit cell =    -0.050055
                new E FERMI   0.4836835901  DOS(E_F) =     7.086869
      ITERATION   8 average rms-error : v+ + v- =  1.2025D-01
TOTAL ENERGY in ryd. :            -3304.88805810

Iteration finished on 2023/11/10 at  9:53:49
               Ne        
          TOT 10.95365698
      ITERATION   9 charge neutrality in unit cell =    -0.046343
                new E FERMI   0.4902219755  DOS(E_F) =     7.087838
      ITERATION   9 average rms-error : v+ + v- =  1.1486D-01
TOTAL ENERGY in ryd. :            -3304.89001682

Iteration finished on 2023/11/10 at  9:53:51
               Ne        
          TOT 10.95700466
      ITERATION  10 charge neutrality in unit cell =    -0.042995
                new E FERMI   0.4962948491  DOS(E_F) =     7.079900
      ITERATION  10 average rms-error : v+ + v- =  1.0993D-01
TOTAL ENERGY in ryd. :            -3304.89151373

Iteration finished on 2023/11/10 at  9:53:53
               Ne        
          TOT 10.96001524
      ITERATION  11 charge neutrality in unit cell =    -0.039985
                new E FERMI   0.5019544191  DOS(E_F) =     7.064982
      ITERATION  11 average rms-error : v+ + v- =  1.0538D-01
TOTAL ENERGY in ryd. :            -3304.89266456

Iteration finished on 2023/11/10 at  9:53:54
               Ne        
          TOT 10.96272205
      ITERATION  12 charge neutrality in unit cell =    -0.037278
                new E FERMI   0.5072460144  DOS(E_F) =     7.044747
      ITERATION  12 average rms-error : v+ + v- =  1.0118D-01
TOTAL ENERGY in ryd. :            -3304.89355580

Iteration finished on 2023/11/10 at  9:53:56
               Ne        
          TOT 10.96515881
      ITERATION  13 charge neutrality in unit cell =    -0.034841
                new E FERMI   0.5122087228  DOS(E_F) =     7.020601
      ITERATION  13 average rms-error : v+ + v- =  9.7265D-02
TOTAL ENERGY in ryd. :            -3304.89425192

Iteration finished on 2023/11/10 at  9:53:58
               Ne        
          TOT 10.96735687
      ITERATION  14 charge neutrality in unit cell =    -0.032643
                new E FERMI   0.5168762276  DOS(E_F) =     6.993700
      ITERATION  14 average rms-error : v+ + v- =  9.3612D-02
TOTAL ENERGY in ryd. :            -3304.89480085

Iteration finished on 2023/11/10 at  9:53:59
               Ne        
          TOT 10.96934429
      ITERATION  15 charge neutrality in unit cell =    -0.030656
                new E FERMI   0.5212776322  DOS(E_F) =     6.964982
      ITERATION  15 average rms-error : v+ + v- =  9.0186D-02
TOTAL ENERGY in ryd. :            -3304.89523823

Iteration finished on 2023/11/10 at  9:54: 1
               Ne        
          TOT 10.97114576
      ITERATION  16 charge neutrality in unit cell =    -0.028854
                new E FERMI   0.5254381868  DOS(E_F) =     6.935191
      ITERATION  16 average rms-error : v+ + v- =  8.6961D-02
TOTAL ENERGY in ryd. :            -3304.89559057

Iteration finished on 2023/11/10 at  9:54: 3
               Ne        
          TOT 10.97278287
      ITERATION  17 charge neutrality in unit cell =    -0.027217
                new E FERMI   0.5293798975  DOS(E_F) =     6.904903
      ITERATION  17 average rms-error : v+ + v- =  8.3915D-02
TOTAL ENERGY in ryd. :            -3304.89587764

Iteration finished on 2023/11/10 at  9:54: 5
               Ne        
          TOT 10.97427450
      ITERATION  18 charge neutrality in unit cell =    -0.025726
                new E FERMI   0.5331220277  DOS(E_F) =     6.874561
      ITERATION  18 average rms-error : v+ + v- =  8.1028D-02
TOTAL ENERGY in ryd. :            -3304.89611418

Iteration finished on 2023/11/10 at  9:54: 6
               Ne        
          TOT 10.97563716
      ITERATION  19 charge neutrality in unit cell =    -0.024363
                new E FERMI   0.5366815083  DOS(E_F) =     6.844493
      ITERATION  19 average rms-error : v+ + v- =  7.8285D-02
TOTAL ENERGY in ryd. :            -3304.89631125

Iteration finished on 2023/11/10 at  9:54: 8
               Ne        
          TOT 10.97688532
      ITERATION  20 charge neutrality in unit cell =    -0.023115
                new E FERMI   0.5400732750  DOS(E_F) =     6.814938
      ITERATION  20 average rms-error : v+ + v- =  7.5673D-02
TOTAL ENERGY in ryd. :            -3304.89647716

Iteration finished on 2023/11/10 at  9:54:10
               Ne        
          TOT 10.97803167
      ITERATION  21 charge neutrality in unit cell =    -0.021968
                new E FERMI   0.5433105461  DOS(E_F) =     6.786065
      ITERATION  21 average rms-error : v+ + v- =  7.3179D-02
TOTAL ENERGY in ryd. :            -3304.89661823

Iteration finished on 2023/11/10 at  9:54:12
               Ne        
          TOT 10.97908735
      ITERATION  22 charge neutrality in unit cell =    -0.020913
                new E FERMI   0.5464050557  DOS(E_F) =     6.757987
      ITERATION  22 average rms-error : v+ + v- =  7.0795D-02
TOTAL ENERGY in ryd. :            -3304.89673922

Iteration finished on 2023/11/10 at  9:54:13
               Ne        
          TOT 10.98006216
      ITERATION  23 charge neutrality in unit cell =    -0.019938
                new E FERMI   0.5493672479  DOS(E_F) =     6.730773
      ITERATION  23 average rms-error : v+ + v- =  6.8510D-02
TOTAL ENERGY in ryd. :            -3304.89684382

Iteration finished on 2023/11/10 at  9:54:15
               Ne        
          TOT 10.98096472
      ITERATION  24 charge neutrality in unit cell =    -0.019035
                new E FERMI   0.5522064423  DOS(E_F) =     6.704464
      ITERATION  24 average rms-error : v+ + v- =  6.6319D-02
TOTAL ENERGY in ryd. :            -3304.89693486

Iteration finished on 2023/11/10 at  9:54:17
               Ne        
          TOT 10.98180264
      ITERATION  25 charge neutrality in unit cell =    -0.018197
                new E FERMI   0.5549309756  DOS(E_F) =     6.679074
      ITERATION  25 average rms-error : v+ + v- =  6.4213D-02
TOTAL ENERGY in ryd. :            -3304.89701455

Iteration finished on 2023/11/10 at  9:54:19
               Ne        
          TOT 10.98258260
      ITERATION  26 charge neutrality in unit cell =    -0.017417
                new E FERMI   0.5575483224  DOS(E_F) =     6.654602
      ITERATION  26 average rms-error : v+ + v- =  6.2189D-02
TOTAL ENERGY in ryd. :            -3304.89708464

Iteration finished on 2023/11/10 at  9:54:20
               Ne        
          TOT 10.98331050
      ITERATION  27 charge neutrality in unit cell =    -0.016690
                new E FERMI   0.5600652006  DOS(E_F) =     6.631033
      ITERATION  27 average rms-error : v+ + v- =  6.0239D-02
TOTAL ENERGY in ryd. :            -3304.89714652

Iteration finished on 2023/11/10 at  9:54:22
               Ne        
          TOT 10.98399154
      ITERATION  28 charge neutrality in unit cell =    -0.016008
                new E FERMI   0.5624876622  DOS(E_F) =     6.608344
      ITERATION  28 average rms-error : v+ + v- =  5.8361D-02
TOTAL ENERGY in ryd. :            -3304.89720130

Iteration finished on 2023/11/10 at  9:54:24
               Ne        
          TOT 10.98463031
      ITERATION  29 charge neutrality in unit cell =    -0.015370
                new E FERMI   0.5648211733  DOS(E_F) =     6.586508
      ITERATION  29 average rms-error : v+ + v- =  5.6549D-02
TOTAL ENERGY in ryd. :            -3304.89724989

Iteration finished on 2023/11/10 at  9:54:26
               Ne        
          TOT 10.98523086
      ITERATION  30 charge neutrality in unit cell =    -0.014769
                new E FERMI   0.5670706833  DOS(E_F) =     6.565494
      ITERATION  30 average rms-error : v+ + v- =  5.4801D-02
TOTAL ENERGY in ryd. :            -3304.89729305

Iteration finished on 2023/11/10 at  9:54:27
               Ne        
          TOT 10.98579675
      ITERATION  31 charge neutrality in unit cell =    -0.014203
                new E FERMI   0.5692406860  DOS(E_F) =     6.545267
      ITERATION  31 average rms-error : v+ + v- =  5.3113D-02
TOTAL ENERGY in ryd. :            -3304.89733141

Iteration finished on 2023/11/10 at  9:54:29
               Ne        
          TOT 10.98633115
      ITERATION  32 charge neutrality in unit cell =    -0.013669
                new E FERMI   0.5713352730  DOS(E_F) =     6.525796
      ITERATION  32 average rms-error : v+ + v- =  5.1482D-02
TOTAL ENERGY in ryd. :            -3304.89736550

Iteration finished on 2023/11/10 at  9:54:31
               Ne        
          TOT 10.98683685
      ITERATION  33 charge neutrality in unit cell =    -0.013163
                new E FERMI   0.5733581809  DOS(E_F) =     6.507045
      ITERATION  33 average rms-error : v+ + v- =  4.9905D-02
TOTAL ENERGY in ryd. :            -3304.89739577

Iteration finished on 2023/11/10 at  9:54:33
               Ne        
          TOT 10.98731630
      ITERATION  34 charge neutrality in unit cell =    -0.012684
                new E FERMI   0.5753128319  DOS(E_F) =     6.488984
      ITERATION  34 average rms-error : v+ + v- =  4.8381D-02
TOTAL ENERGY in ryd. :            -3304.89742262

Iteration finished on 2023/11/10 at  9:54:34
               Ne        
          TOT 10.98777170
      ITERATION  35 charge neutrality in unit cell =    -0.012228
                new E FERMI   0.5772023705  DOS(E_F) =     6.471579
      ITERATION  35 average rms-error : v+ + v- =  4.6906D-02
TOTAL ENERGY in ryd. :            -3304.89744638

Iteration finished on 2023/11/10 at  9:54:36
               Ne        
          TOT 10.98820498
      ITERATION  36 charge neutrality in unit cell =    -0.011795
                new E FERMI   0.5790296948  DOS(E_F) =     6.454801
      ITERATION  36 average rms-error : v+ + v- =  4.5479D-02
TOTAL ENERGY in ryd. :            -3304.89746736

Iteration finished on 2023/11/10 at  9:54:38
               Ne        
          TOT 10.98861787
      ITERATION  37 charge neutrality in unit cell =    -0.011382
                new E FERMI   0.5807974844  DOS(E_F) =     6.438622
      ITERATION  37 average rms-error : v+ + v- =  4.4097D-02
TOTAL ENERGY in ryd. :            -3304.89748583

Iteration finished on 2023/11/10 at  9:54:39
               Ne        
          TOT 10.98901189
      ITERATION  38 charge neutrality in unit cell =    -0.010988
                new E FERMI   0.5825082246  DOS(E_F) =     6.423013
      ITERATION  38 average rms-error : v+ + v- =  4.2759D-02
TOTAL ENERGY in ryd. :            -3304.89750203

Iteration finished on 2023/11/10 at  9:54:41
               Ne        
          TOT 10.98938842
      ITERATION  39 charge neutrality in unit cell =    -0.010612
                new E FERMI   0.5841642278  DOS(E_F) =     6.407949
      ITERATION  39 average rms-error : v+ + v- =  4.1464D-02
TOTAL ENERGY in ryd. :            -3304.89751616

Iteration finished on 2023/11/10 at  9:54:43
               Ne        
          TOT 10.98974866
      ITERATION  40 charge neutrality in unit cell =    -0.010251
                new E FERMI   0.5857676521  DOS(E_F) =     6.393406
      ITERATION  40 average rms-error : v+ + v- =  4.0209D-02
TOTAL ENERGY in ryd. :            -3304.89752842

Iteration finished on 2023/11/10 at  9:54:45
               Ne        
          TOT 10.99009371
      ITERATION  41 charge neutrality in unit cell =    -0.009906
                new E FERMI   0.5873205176  DOS(E_F) =     6.379361
      ITERATION  41 average rms-error : v+ + v- =  3.8994D-02
TOTAL ENERGY in ryd. :            -3304.89753897

Iteration finished on 2023/11/10 at  9:54:46
               Ne        
          TOT 10.99042456
      ITERATION  42 charge neutrality in unit cell =    -0.009575
                new E FERMI   0.5888247203  DOS(E_F) =     6.365792
      ITERATION  42 average rms-error : v+ + v- =  3.7816D-02
TOTAL ENERGY in ryd. :            -3304.89754799

Iteration finished on 2023/11/10 at  9:54:48
               Ne        
          TOT 10.99074208
      ITERATION  43 charge neutrality in unit cell =    -0.009258
                new E FERMI   0.5902820454  DOS(E_F) =     6.352679
      ITERATION  43 average rms-error : v+ + v- =  3.6674D-02
TOTAL ENERGY in ryd. :            -3304.89755561

Iteration finished on 2023/11/10 at  9:54:50
               Ne        
          TOT 10.99104708
      ITERATION  44 charge neutrality in unit cell =    -0.008953
                new E FERMI   0.5916941774  DOS(E_F) =     6.340003
      ITERATION  44 average rms-error : v+ + v- =  3.5568D-02
TOTAL ENERGY in ryd. :            -3304.89756196

Iteration finished on 2023/11/10 at  9:54:52
               Ne        
          TOT 10.99134027
      ITERATION  45 charge neutrality in unit cell =    -0.008660
                new E FERMI   0.5930627099  DOS(E_F) =     6.327746
      ITERATION  45 average rms-error : v+ + v- =  3.4496D-02
TOTAL ENERGY in ryd. :            -3304.89756716

Iteration finished on 2023/11/10 at  9:54:53
               Ne        
          TOT 10.99162232
      ITERATION  46 charge neutrality in unit cell =    -0.008378
                new E FERMI   0.5943891541  DOS(E_F) =     6.315891
      ITERATION  46 average rms-error : v+ + v- =  3.3457D-02
TOTAL ENERGY in ryd. :            -3304.89757131

Iteration finished on 2023/11/10 at  9:54:55
               Ne        
          TOT 10.99189382
      ITERATION  47 charge neutrality in unit cell =    -0.008106
                new E FERMI   0.5956749462  DOS(E_F) =     6.304423
      ITERATION  47 average rms-error : v+ + v- =  3.2449D-02
TOTAL ENERGY in ryd. :            -3304.89757453

Iteration finished on 2023/11/10 at  9:54:57
               Ne        
          TOT 10.99215532
      ITERATION  48 charge neutrality in unit cell =    -0.007845
                new E FERMI   0.5969214537  DOS(E_F) =     6.293325
      ITERATION  48 average rms-error : v+ + v- =  3.1472D-02
TOTAL ENERGY in ryd. :            -3304.89757689

Iteration finished on 2023/11/10 at  9:54:59
               Ne        
          TOT 10.99240733
      ITERATION  49 charge neutrality in unit cell =    -0.007593
                new E FERMI   0.5981299809  DOS(E_F) =     6.282584
      ITERATION  49 average rms-error : v+ + v- =  3.0525D-02
TOTAL ENERGY in ryd. :            -3304.89757848

Iteration finished on 2023/11/10 at  9:55: 0
               Ne        
          TOT 10.99265029
      ITERATION  50 charge neutrality in unit cell =    -0.007350
                new E FERMI   0.5993017744  DOS(E_F) =     6.272185
      ITERATION  50 average rms-error : v+ + v- =  2.9606D-02
TOTAL ENERGY in ryd. :            -3304.89757938

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2023/11/10 at  9:55: 2
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 4646 allocations and 4620 deallocations, remaining memory(B):-23667318
 Memory occupation peak: 23151 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
