 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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_20200219095310
 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2020/ 2/19 at  9:53:10
               Ne        
          TOT 10.99628616
      ITERATION   1 charge neutrality in unit cell =    -0.003714
                new E FERMI   0.8142407170  DOS(E_F) =     4.930155
      ITERATION   1 average rms-error : v+ + v- =  1.6525D-02
TOTAL ENERGY in ryd. :            -3304.88863903

Iteration finished on 2020/ 2/19 at  9:53:11
               Ne        
          TOT 10.99640145
      ITERATION   2 charge neutrality in unit cell =    -0.003599
                new E FERMI   0.8149711781  DOS(E_F) =     4.926416
      ITERATION   2 average rms-error : v+ + v- =  1.6025D-02
TOTAL ENERGY in ryd. :            -3304.88864554

Iteration finished on 2020/ 2/19 at  9:53:12
               Ne        
          TOT 10.99651303
      ITERATION   3 charge neutrality in unit cell =    -0.003487
                new E FERMI   0.8156795118  DOS(E_F) =     4.922779
      ITERATION   3 average rms-error : v+ + v- =  1.5540D-02
TOTAL ENERGY in ryd. :            -3304.88865180

Iteration finished on 2020/ 2/19 at  9:53:12
               Ne        
          TOT 10.99662104
      ITERATION   4 charge neutrality in unit cell =    -0.003379
                new E FERMI   0.8163663975  DOS(E_F) =     4.919241
      ITERATION   4 average rms-error : v+ + v- =  1.5069D-02
TOTAL ENERGY in ryd. :            -3304.88865782

Iteration finished on 2020/ 2/19 at  9:53:13
               Ne        
          TOT 10.99672561
      ITERATION   5 charge neutrality in unit cell =    -0.003274
                new E FERMI   0.8170324927  DOS(E_F) =     4.915800
      ITERATION   5 average rms-error : v+ + v- =  1.4613D-02
TOTAL ENERGY in ryd. :            -3304.88866362

Iteration finished on 2020/ 2/19 at  9:53:13
               Ne        
          TOT 10.99682684
      ITERATION   6 charge neutrality in unit cell =    -0.003173
                new E FERMI   0.8176784339  DOS(E_F) =     4.912453
      ITERATION   6 average rms-error : v+ + v- =  1.4171D-02
TOTAL ENERGY in ryd. :            -3304.88866921

Iteration finished on 2020/ 2/19 at  9:53:14
               Ne        
          TOT 10.99692486
      ITERATION   7 charge neutrality in unit cell =    -0.003075
                new E FERMI   0.8183048371  DOS(E_F) =     4.909197
      ITERATION   7 average rms-error : v+ + v- =  1.3742D-02
TOTAL ENERGY in ryd. :            -3304.88867458

Iteration finished on 2020/ 2/19 at  9:53:15
               Ne        
          TOT 10.99701977
      ITERATION   8 charge neutrality in unit cell =    -0.002980
                new E FERMI   0.8189122989  DOS(E_F) =     4.906030
      ITERATION   8 average rms-error : v+ + v- =  1.3326D-02
TOTAL ENERGY in ryd. :            -3304.88867977

Iteration finished on 2020/ 2/19 at  9:53:15
               Ne        
          TOT 10.99711168
      ITERATION   9 charge neutrality in unit cell =    -0.002888
                new E FERMI   0.8195013969  DOS(E_F) =     4.902951
      ITERATION   9 average rms-error : v+ + v- =  1.2923D-02
TOTAL ENERGY in ryd. :            -3304.88868476

Iteration finished on 2020/ 2/19 at  9:53:16
               Ne        
          TOT 10.99720069
      ITERATION  10 charge neutrality in unit cell =    -0.002799
                new E FERMI   0.8200726907  DOS(E_F) =     4.899955
      ITERATION  10 average rms-error : v+ + v- =  1.2532D-02
TOTAL ENERGY in ryd. :            -3304.88868958

Iteration finished on 2020/ 2/19 at  9:53:16
               Ne        
          TOT 10.99728688
      ITERATION  11 charge neutrality in unit cell =    -0.002713
                new E FERMI   0.8206267222  DOS(E_F) =     4.897042
      ITERATION  11 average rms-error : v+ + v- =  1.2153D-02
TOTAL ENERGY in ryd. :            -3304.88869423

Iteration finished on 2020/ 2/19 at  9:53:17
               Ne        
          TOT 10.99737037
      ITERATION  12 charge neutrality in unit cell =    -0.002630
                new E FERMI   0.8211640162  DOS(E_F) =     4.894209
      ITERATION  12 average rms-error : v+ + v- =  1.1785D-02
TOTAL ENERGY in ryd. :            -3304.88869872

Iteration finished on 2020/ 2/19 at  9:53:18
               Ne        
          TOT 10.99745123
      ITERATION  13 charge neutrality in unit cell =    -0.002549
                new E FERMI   0.8216850815  DOS(E_F) =     4.891454
      ITERATION  13 average rms-error : v+ + v- =  1.1429D-02
TOTAL ENERGY in ryd. :            -3304.88870305

Iteration finished on 2020/ 2/19 at  9:53:18
               Ne        
          TOT 10.99752956
      ITERATION  14 charge neutrality in unit cell =    -0.002470
                new E FERMI   0.8221904108  DOS(E_F) =     4.888775
      ITERATION  14 average rms-error : v+ + v- =  1.1083D-02
TOTAL ENERGY in ryd. :            -3304.88870724

Iteration finished on 2020/ 2/19 at  9:53:19
               Ne        
          TOT 10.99760543
      ITERATION  15 charge neutrality in unit cell =    -0.002395
                new E FERMI   0.8226804816  DOS(E_F) =     4.886170
      ITERATION  15 average rms-error : v+ + v- =  1.0748D-02
TOTAL ENERGY in ryd. :            -3304.88871128

Iteration finished on 2020/ 2/19 at  9:53:20
               Ne        
          TOT 10.99767893
      ITERATION  16 charge neutrality in unit cell =    -0.002321
                new E FERMI   0.8231557566  DOS(E_F) =     4.883637
      ITERATION  16 average rms-error : v+ + v- =  1.0423D-02
TOTAL ENERGY in ryd. :            -3304.88871518

Iteration finished on 2020/ 2/19 at  9:53:20
               Ne        
          TOT 10.99775013
      ITERATION  17 charge neutrality in unit cell =    -0.002250
                new E FERMI   0.8236166842  DOS(E_F) =     4.881174
      ITERATION  17 average rms-error : v+ + v- =  1.0107D-02
TOTAL ENERGY in ryd. :            -3304.88871895

Iteration finished on 2020/ 2/19 at  9:53:21
               Ne        
          TOT 10.99781911
      ITERATION  18 charge neutrality in unit cell =    -0.002181
                new E FERMI   0.8240636991  DOS(E_F) =     4.878780
      ITERATION  18 average rms-error : v+ + v- =  9.8015D-03
TOTAL ENERGY in ryd. :            -3304.88872260

Iteration finished on 2020/ 2/19 at  9:53:22
               Ne        
          TOT 10.99788594
      ITERATION  19 charge neutrality in unit cell =    -0.002114
                new E FERMI   0.8244972226  DOS(E_F) =     4.876452
      ITERATION  19 average rms-error : v+ + v- =  9.5051D-03
TOTAL ENERGY in ryd. :            -3304.88872613

Iteration finished on 2020/ 2/19 at  9:53:23
               Ne        
          TOT 10.99795069
      ITERATION  20 charge neutrality in unit cell =    -0.002049
                new E FERMI   0.8249176630  DOS(E_F) =     4.874189
      ITERATION  20 average rms-error : v+ + v- =  9.2176D-03
TOTAL ENERGY in ryd. :            -3304.88872955

Iteration finished on 2020/ 2/19 at  9:53:24
               Ne        
          TOT 10.99801343
      ITERATION  21 charge neutrality in unit cell =    -0.001987
                new E FERMI   0.8253254160  DOS(E_F) =     4.871989
      ITERATION  21 average rms-error : v+ + v- =  8.9388D-03
TOTAL ENERGY in ryd. :            -3304.88873285

Iteration finished on 2020/ 2/19 at  9:53:24
               Ne        
          TOT 10.99807422
      ITERATION  22 charge neutrality in unit cell =    -0.001926
                new E FERMI   0.8257208654  DOS(E_F) =     4.869851
      ITERATION  22 average rms-error : v+ + v- =  8.6684D-03
TOTAL ENERGY in ryd. :            -3304.88873605

Iteration finished on 2020/ 2/19 at  9:53:25
               Ne        
          TOT 10.99813312
      ITERATION  23 charge neutrality in unit cell =    -0.001867
                new E FERMI   0.8261043832  DOS(E_F) =     4.867772
      ITERATION  23 average rms-error : v+ + v- =  8.4062D-03
TOTAL ENERGY in ryd. :            -3304.88873914

Iteration finished on 2020/ 2/19 at  9:53:26
               Ne        
          TOT 10.99819020
      ITERATION  24 charge neutrality in unit cell =    -0.001810
                new E FERMI   0.8264763300  DOS(E_F) =     4.865752
      ITERATION  24 average rms-error : v+ + v- =  8.1520D-03
TOTAL ENERGY in ryd. :            -3304.88874214

Iteration finished on 2020/ 2/19 at  9:53:27
               Ne        
          TOT 10.99824551
      ITERATION  25 charge neutrality in unit cell =    -0.001754
                new E FERMI   0.8268370554  DOS(E_F) =     4.863788
      ITERATION  25 average rms-error : v+ + v- =  7.9055D-03
TOTAL ENERGY in ryd. :            -3304.88874504

                 ++++++ SCF ITERATION CONVERGED ++++++
*******************************************************************************
Iteration finished on 2020/ 2/19 at  9:53:27
 -------------------MEMORY CONSUMPTION REPORT-----------------------
 2394 allocations and 2444 deallocations, remaining memory(B):-31133926
 Memory occupation peak: 15860 kB
 For the array: "RHO2NSNM" in routine "main2"
 -----------------END MEMORY CONSUMPTION REPORT---------------------
