 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20200219095322
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/ 2/19 at  9:53:22
               Ne        
          TOT 10.99679357
      ITERATION   1 charge neutrality in unit cell =    -0.003206
                new E FERMI   0.6478774258  DOS(E_F) =     5.988708
      ITERATION   1 average rms-error : v+ + v- =  1.2707D-02
TOTAL ENERGY in ryd. :            -3304.89759525

Iteration finished on 2020/ 2/19 at  9:53:23
               Ne        
          TOT 10.99689171
      ITERATION   2 charge neutrality in unit cell =    -0.003108
                new E FERMI   0.6483968486  DOS(E_F) =     5.984115
      ITERATION   2 average rms-error : v+ + v- =  1.2325D-02
TOTAL ENERGY in ryd. :            -3304.89759490

Iteration finished on 2020/ 2/19 at  9:53:23
               Ne        
          TOT 10.99698680
      ITERATION   3 charge neutrality in unit cell =    -0.003013
                new E FERMI   0.6489007575  DOS(E_F) =     5.979657
      ITERATION   3 average rms-error : v+ + v- =  1.1954D-02
TOTAL ENERGY in ryd. :            -3304.89759452

Iteration finished on 2020/ 2/19 at  9:53:24
               Ne        
          TOT 10.99707891
      ITERATION   4 charge neutrality in unit cell =    -0.002921
                new E FERMI   0.6493896150  DOS(E_F) =     5.975330
      ITERATION   4 average rms-error : v+ + v- =  1.1595D-02
TOTAL ENERGY in ryd. :            -3304.89759412

Iteration finished on 2020/ 2/19 at  9:53:25
               Ne        
          TOT 10.99716816
      ITERATION   5 charge neutrality in unit cell =    -0.002832
                new E FERMI   0.6498638699  DOS(E_F) =     5.971131
      ITERATION   5 average rms-error : v+ + v- =  1.1247D-02
TOTAL ENERGY in ryd. :            -3304.89759370

Iteration finished on 2020/ 2/19 at  9:53:26
               Ne        
          TOT 10.99725463
      ITERATION   6 charge neutrality in unit cell =    -0.002745
                new E FERMI   0.6503239573  DOS(E_F) =     5.967054
      ITERATION   6 average rms-error : v+ + v- =  1.0909D-02
TOTAL ENERGY in ryd. :            -3304.89759328

Iteration finished on 2020/ 2/19 at  9:53:26
               Ne        
          TOT 10.99733842
      ITERATION   7 charge neutrality in unit cell =    -0.002662
                new E FERMI   0.6507702995  DOS(E_F) =     5.963098
      ITERATION   7 average rms-error : v+ + v- =  1.0581D-02
TOTAL ENERGY in ryd. :            -3304.89759284

Iteration finished on 2020/ 2/19 at  9:53:27
               Ne        
          TOT 10.99741960
      ITERATION   8 charge neutrality in unit cell =    -0.002580
                new E FERMI   0.6512033060  DOS(E_F) =     5.959257
      ITERATION   8 average rms-error : v+ + v- =  1.0263D-02
TOTAL ENERGY in ryd. :            -3304.89759239

Iteration finished on 2020/ 2/19 at  9:53:28
               Ne        
          TOT 10.99749827
      ITERATION   9 charge neutrality in unit cell =    -0.002502
                new E FERMI   0.6516233743  DOS(E_F) =     5.955530
      ITERATION   9 average rms-error : v+ + v- =  9.9547D-03
TOTAL ENERGY in ryd. :            -3304.89759194

Iteration finished on 2020/ 2/19 at  9:53:29
               Ne        
          TOT 10.99757450
      ITERATION  10 charge neutrality in unit cell =    -0.002425
                new E FERMI   0.6520308900  DOS(E_F) =     5.951912
      ITERATION  10 average rms-error : v+ + v- =  9.6556D-03
TOTAL ENERGY in ryd. :            -3304.89759149

Iteration finished on 2020/ 2/19 at  9:53:29
               Ne        
          TOT 10.99764838
      ITERATION  11 charge neutrality in unit cell =    -0.002352
                new E FERMI   0.6524262271  DOS(E_F) =     5.948400
      ITERATION  11 average rms-error : v+ + v- =  9.3654D-03
TOTAL ENERGY in ryd. :            -3304.89759104

Iteration finished on 2020/ 2/19 at  9:53:30
               Ne        
          TOT 10.99771997
      ITERATION  12 charge neutrality in unit cell =    -0.002280
                new E FERMI   0.6528097484  DOS(E_F) =     5.944992
      ITERATION  12 average rms-error : v+ + v- =  9.0839D-03
TOTAL ENERGY in ryd. :            -3304.89759059

Iteration finished on 2020/ 2/19 at  9:53:30
               Ne        
          TOT 10.99778935
      ITERATION  13 charge neutrality in unit cell =    -0.002211
                new E FERMI   0.6531818062  DOS(E_F) =     5.941684
      ITERATION  13 average rms-error : v+ + v- =  8.8109D-03
TOTAL ENERGY in ryd. :            -3304.89759014

Iteration finished on 2020/ 2/19 at  9:53:31
               Ne        
          TOT 10.99785659
      ITERATION  14 charge neutrality in unit cell =    -0.002143
                new E FERMI   0.6535427421  DOS(E_F) =     5.938473
      ITERATION  14 average rms-error : v+ + v- =  8.5461D-03
TOTAL ENERGY in ryd. :            -3304.89758970

Iteration finished on 2020/ 2/19 at  9:53:31
               Ne        
          TOT 10.99792176
      ITERATION  15 charge neutrality in unit cell =    -0.002078
                new E FERMI   0.6538928875  DOS(E_F) =     5.935357
      ITERATION  15 average rms-error : v+ + v- =  8.2892D-03
TOTAL ENERGY in ryd. :            -3304.89758927

Iteration finished on 2020/ 2/19 at  9:53:32
               Ne        
          TOT 10.99798493
      ITERATION  16 charge neutrality in unit cell =    -0.002015
                new E FERMI   0.6542325640  DOS(E_F) =     5.932333
      ITERATION  16 average rms-error : v+ + v- =  8.0401D-03
TOTAL ENERGY in ryd. :            -3304.89758884

Iteration finished on 2020/ 2/19 at  9:53:32
               Ne        
          TOT 10.99804615
      ITERATION  17 charge neutrality in unit cell =    -0.001954
                new E FERMI   0.6545620838  DOS(E_F) =     5.929397
      ITERATION  17 average rms-error : v+ + v- =  7.7984D-03
TOTAL ENERGY in ryd. :            -3304.89758842

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2020/ 2/19 at  9:53:33
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 1674 allocations and 1748 deallocations, remaining memory(B):-33523238
 Memory occupation peak: 13526 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
