Convergence check not plotted in NEB output

Tobias Kraemer 161brun... at gmail.com
Fri Apr 8 15:52:34 CEST 2016


Hi,


does anyone know why the convergence check (thresholds for forces and 
displacements followed by YES/NO) aren't plotted any more in NEB 
calculations? Normally such a section would follow the information plotted 
in the box below, but for a while now this feature doesn't seem 
to exist anymore. It used to be default. It is still possible of course to 
identify the transition state, provided the job finishes. However, it would 
be good to have the information on how close the structure is from 
convergence. My calculations are running with CP2K 3.0. This is a somewhat 
puzzling problem.  

 *******************************************************************************
 BAND TYPE                     =                                           
   CI-NEB
 BAND TYPE OPTIMIZATION        =                                         SD
 STEP NUMBER                   =                                           
       66
 NUMBER OF NEB REPLICA         =                                         16
 DISTANCES REP = 2.157037  2.173847     2.200601        2.238450
                               2.279480  2.298715     2.299664       
 1.816029
                               1.863918  1.897782     1.869110       
 1.831745
                               1.794297  1.762578     1.744960
 ENERGIES [au] =    -4484.797771    -4484.796547    -4484.795203   
 -4484.793494
                    -4484.789588    -4484.786417    -4484.781312   
 -4484.779056
                    -4484.782974    -4484.788257    -4484.792536   
 -4484.795121
                    -4484.798937    -4484.801218    -4484.802542   
 -4484.796283
 BAND TOTAL ENERGY [au]        =                           
-71756.66599630672135
 *******************************************************************************

[NOTHING HERE ANY MORE.....SHOULD HAVE THE CONVERGENCE CHECKS HERE]



If anyone has an answer, this would be much appreciated.


Best

Tobias
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