 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !!! 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: v2.2-62-g7801b9a
 Compile options: mpi
-O2 -r8 -module ./OBJ -sox -traceback
-L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

 serial number for files:kkrjm_v2.2-62-g7801b9a_mpi_20180115094957
*******************************************************************************

 Number of MPI ranks used:   12

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

 WARNING: HFIELD>0.0 found, set KHFIELD to 1
 Calling MADELUNG2D
 Exited MADELUNG2D
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++            SCF ITERATIONS START                +++
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
started on 2018/ 1/15 at  9:49:58
               Ne         
          TOT  0.00006643
          TOT  0.00525539
          TOT  0.31524343
          TOT 10.60468059
          TOT 10.68839751
          TOT 10.69315902
          TOT 10.68761190
          TOT 10.73626239
          TOT 10.77184423
          TOT 10.76170124
          TOT 10.75428783
          TOT 10.75524588
          TOT 10.75599366
          TOT 10.78461556
          TOT 10.27021876
          TOT  4.53562300
          TOT  0.13647101
          TOT  0.00250364
          TOT  0.00001179
          TOT -0.00005136
      ITERATION   1 charge neutrality in unit cell =     4.259142
                new E FERMI   0.3733797194  DOS(E_F) =     5.938357
      ITERATION   1 average rms-error : v+ + v- =  6.2735D+01
TOTAL ENERGY in ryd. :          -444116.42166978

Iteration finished on 2018/ 1/15 at  9:50:36
               Ne         
          TOT  0.00000137
          TOT  0.00000175
          TOT  0.00000012
          TOT -0.00001383
          TOT -0.00001728
          TOT -0.00001970
          TOT -0.00001808
          TOT  0.00016686
          TOT  0.02005175
          TOT  0.84246680
          TOT  9.38150714
          TOT 11.01763643
          TOT  3.27121061
          TOT  3.41402184
          TOT  2.96914095
          TOT  3.73836570
          TOT  4.44212859
          TOT  4.98373019
          TOT  5.24368650
          TOT  5.41213857
      ITERATION   2 charge neutrality in unit cell =   -74.263814
                new E FERMI   0.4072958582  DOS(E_F) =     3.053907
      ITERATION   2 average rms-error : v+ + v- =  5.4479D+02
TOTAL ENERGY in ryd. :          -441015.03677031

Iteration finished on 2018/ 1/15 at  9:51:14
               Ne         
          TOT  0.00000752
          TOT  0.00015945
          TOT  0.24466806
          TOT  3.26082150
          TOT  1.61513765
          TOT  2.29394910
          TOT  2.50999906
          TOT  2.56955630
          TOT  2.15999668
          TOT  2.44655804
          TOT  3.06585904
          TOT  0.21686760
          TOT  2.70712224
          TOT  0.00045153
          TOT  0.00000981
          TOT  0.00000462
          TOT  0.00000538
          TOT  0.00001100
          TOT  0.00000704
          TOT  0.00000918
      ITERATION   3 charge neutrality in unit cell =          NaN
                new E FERMI   0.3572958582  DOS(E_F) =     4.577112
      ITERATION   3 average rms-error : v+ + v- =         NaN
TOTAL ENERGY in ryd. :                       NaN

Iteration finished on 2018/ 1/15 at  9:51:51
               Ne         
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
          TOT         NaN
 *** int: stop after  40 iterations
APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)
