Convergence check not plotted in NEB output

Natalie Austin natalie... at gmail.com
Tue Jan 31 07:42:31 CET 2017


I have noticed this as well. In a CI-NEB calculation I'm currently running, 
I see the convergence check in the BAND files for the CI-NEB calculation 
but not in my overall output file. 


Natalie

On Friday, April 8, 2016 at 9:52:34 AM UTC-4, Tobias Kraemer wrote:
>
> 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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