 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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 - 2016

 Code version: v2.2-22-g4f8f5ff
 Compile options: openmp-mac
-O2 -r8 -module ./OBJ -sox -traceback
-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000

 serial number for files:kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171110154302
*******************************************************************************

 Number of OpenMP threads used:    1

*******************************************************************************

 Calling MADELUNG3D
 Exited MADELUNG3D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2017/11/10 at 15:43: 2
               Ne         
          TOT 11.31106305
      ITERATION   1 charge neutrality in unit cell =     0.311063
                new E FERMI   0.3592410000  DOS(E_F) =     4.400278
      ITERATION   1 average rms-error : v+ + v- =  2.5994D-01
TOTAL ENERGY in ryd. :            -3304.95944325

Iteration finished on 2017/11/10 at 15:43: 2
               Ne         
          TOT 11.09886261
      ITERATION   2 charge neutrality in unit cell =     0.098863
                new E FERMI   0.3461565216  DOS(E_F) =     7.555717
      ITERATION   2 average rms-error : v+ + v- =  2.2834D-01
TOTAL ENERGY in ryd. :            -3304.92140018

Iteration finished on 2017/11/10 at 15:43: 2
               Ne         
          TOT 10.99344462
      ITERATION   3 charge neutrality in unit cell =    -0.006555
                new E FERMI   0.3468013500  DOS(E_F) =    10.166084
      ITERATION   3 average rms-error : v+ + v- =  2.2617D-01
TOTAL ENERGY in ryd. :            -3304.92019209

Iteration finished on 2017/11/10 at 15:43: 2
               Ne         
          TOT 10.96788685
      ITERATION   4 charge neutrality in unit cell =    -0.032113
                new E FERMI   0.3497774303  DOS(E_F) =    10.790419
      ITERATION   4 average rms-error : v+ + v- =  2.2243D-01
TOTAL ENERGY in ryd. :            -3304.92212018

Iteration finished on 2017/11/10 at 15:43: 2
               Ne         
          TOT 10.96237786
      ITERATION   5 charge neutrality in unit cell =    -0.037622
                new E FERMI   0.3531926948  DOS(E_F) =    11.015880
      ITERATION   5 average rms-error : v+ + v- =  2.1833D-01
TOTAL ENERGY in ryd. :            -3304.92441361

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96142249
      ITERATION   6 charge neutrality in unit cell =    -0.038578
                new E FERMI   0.3566531171  DOS(E_F) =    11.148209
      ITERATION   6 average rms-error : v+ + v- =  2.1425D-01
TOTAL ENERGY in ryd. :            -3304.92661303

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96170226
      ITERATION   7 charge neutrality in unit cell =    -0.038298
                new E FERMI   0.3600570343  DOS(E_F) =    11.251078
      ITERATION   7 average rms-error : v+ + v- =  2.1028D-01
TOTAL ENERGY in ryd. :            -3304.92864546

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96232636
      ITERATION   8 charge neutrality in unit cell =    -0.037674
                new E FERMI   0.3633786948  DOS(E_F) =    11.341811
      ITERATION   8 average rms-error : v+ + v- =  2.0644D-01
TOTAL ENERGY in ryd. :            -3304.93050498

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96304067
      ITERATION   9 charge neutrality in unit cell =    -0.036959
                new E FERMI   0.3666135133  DOS(E_F) =    11.425472
      ITERATION   9 average rms-error : v+ + v- =  2.0274D-01
TOTAL ENERGY in ryd. :            -3304.93220105

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96377191
      ITERATION  10 charge neutrality in unit cell =    -0.036228
                new E FERMI   0.3697627833  DOS(E_F) =    11.503646
      ITERATION  10 average rms-error : v+ + v- =  1.9916D-01
TOTAL ENERGY in ryd. :            -3304.93374658

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96449915
      ITERATION  11 charge neutrality in unit cell =    -0.035501
                new E FERMI   0.3728293004  DOS(E_F) =    11.576929
      ITERATION  11 average rms-error : v+ + v- =  1.9571D-01
TOTAL ENERGY in ryd. :            -3304.93515436

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96521663
      ITERATION  12 charge neutrality in unit cell =    -0.034783
                new E FERMI   0.3758161113  DOS(E_F) =    11.645655
      ITERATION  12 average rms-error : v+ + v- =  1.9237D-01
TOTAL ENERGY in ryd. :            -3304.93643656

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96592294
      ITERATION  13 charge neutrality in unit cell =    -0.034077
                new E FERMI   0.3787261689  DOS(E_F) =    11.710097
      ITERATION  13 average rms-error : v+ + v- =  1.8914D-01
TOTAL ENERGY in ryd. :            -3304.93760445

Iteration finished on 2017/11/10 at 15:43: 3
               Ne         
          TOT 10.96661781
      ITERATION  14 charge neutrality in unit cell =    -0.033382
                new E FERMI   0.3815622542  DOS(E_F) =    11.770517
      ITERATION  14 average rms-error : v+ + v- =  1.8602D-01
TOTAL ENERGY in ryd. :            -3304.93866839

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.96730114
      ITERATION  15 charge neutrality in unit cell =    -0.032699
                new E FERMI   0.3843269770  DOS(E_F) =    11.827175
      ITERATION  15 average rms-error : v+ + v- =  1.8300D-01
TOTAL ENERGY in ryd. :            -3304.93963786

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.96797277
      ITERATION  16 charge neutrality in unit cell =    -0.032027
                new E FERMI   0.3870227981  DOS(E_F) =    11.880325
      ITERATION  16 average rms-error : v+ + v- =  1.8008D-01
TOTAL ENERGY in ryd. :            -3304.94052152

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.96863244
      ITERATION  17 charge neutrality in unit cell =    -0.031368
                new E FERMI   0.3896520529  DOS(E_F) =    11.930209
      ITERATION  17 average rms-error : v+ + v- =  1.7724D-01
TOTAL ENERGY in ryd. :            -3304.94132723

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.96927980
      ITERATION  18 charge neutrality in unit cell =    -0.030720
                new E FERMI   0.3922169730  DOS(E_F) =    11.977058
      ITERATION  18 average rms-error : v+ + v- =  1.7450D-01
TOTAL ENERGY in ryd. :            -3304.94206215

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.96991448
      ITERATION  19 charge neutrality in unit cell =    -0.030086
                new E FERMI   0.3947197020  DOS(E_F) =    12.021085
      ITERATION  19 average rms-error : v+ + v- =  1.7183D-01
TOTAL ENERGY in ryd. :            -3304.94273278

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.97053611
      ITERATION  20 charge neutrality in unit cell =    -0.029464
                new E FERMI   0.3971623078  DOS(E_F) =    12.062484
      ITERATION  20 average rms-error : v+ + v- =  1.6925D-01
TOTAL ENERGY in ryd. :            -3304.94334500

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.97114434
      ITERATION  21 charge neutrality in unit cell =    -0.028856
                new E FERMI   0.3995467904  DOS(E_F) =    12.101436
      ITERATION  21 average rms-error : v+ + v- =  1.6674D-01
TOTAL ENERGY in ryd. :            -3304.94390415

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.97173889
      ITERATION  22 charge neutrality in unit cell =    -0.028261
                new E FERMI   0.4018750877  DOS(E_F) =    12.138102
      ITERATION  22 average rms-error : v+ + v- =  1.6430D-01
TOTAL ENERGY in ryd. :            -3304.94441506

Iteration finished on 2017/11/10 at 15:43: 4
               Ne         
          TOT 10.97231954
      ITERATION  23 charge neutrality in unit cell =    -0.027680
                new E FERMI   0.4041490787  DOS(E_F) =    12.172632
      ITERATION  23 average rms-error : v+ + v- =  1.6192D-01
TOTAL ENERGY in ryd. :            -3304.94488212

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97288615
      ITERATION  24 charge neutrality in unit cell =    -0.027114
                new E FERMI   0.4063705859  DOS(E_F) =    12.205160
      ITERATION  24 average rms-error : v+ + v- =  1.5961D-01
TOTAL ENERGY in ryd. :            -3304.94530929

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97343862
      ITERATION  25 charge neutrality in unit cell =    -0.026561
                new E FERMI   0.4085413769  DOS(E_F) =    12.235806
      ITERATION  25 average rms-error : v+ + v- =  1.5737D-01
TOTAL ENERGY in ryd. :            -3304.94570018

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97397695
      ITERATION  26 charge neutrality in unit cell =    -0.026023
                new E FERMI   0.4106631649  DOS(E_F) =    12.264682
      ITERATION  26 average rms-error : v+ + v- =  1.5518D-01
TOTAL ENERGY in ryd. :            -3304.94605806

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97450116
      ITERATION  27 charge neutrality in unit cell =    -0.025499
                new E FERMI   0.4127376098  DOS(E_F) =    12.291887
      ITERATION  27 average rms-error : v+ + v- =  1.5304D-01
TOTAL ENERGY in ryd. :            -3304.94638588

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97501135
      ITERATION  28 charge neutrality in unit cell =    -0.024989
                new E FERMI   0.4147663184  DOS(E_F) =    12.317515
      ITERATION  28 average rms-error : v+ + v- =  1.5096D-01
TOTAL ENERGY in ryd. :            -3304.94668632

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97550767
      ITERATION  29 charge neutrality in unit cell =    -0.024492
                new E FERMI   0.4167508451  DOS(E_F) =    12.341650
      ITERATION  29 average rms-error : v+ + v- =  1.4894D-01
TOTAL ENERGY in ryd. :            -3304.94696184

Iteration finished on 2017/11/10 at 15:43: 5
               Ne         
          TOT 10.97599029
      ITERATION  30 charge neutrality in unit cell =    -0.024010
                new E FERMI   0.4186926922  DOS(E_F) =    12.364368
      ITERATION  30 average rms-error : v+ + v- =  1.4696D-01
TOTAL ENERGY in ryd. :            -3304.94721464

            ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++
*******************************************************************************
Iteration finished on 2017/11/10 at 15:43: 5
