Search found 3 matches

by ravindra
Thu Aug 20, 2020 1:48 am
Forum: VTSTTools
Topic: vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!
Replies: 3
Views: 3632

Re: vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!

I have attached the results in the post above. Many thanks for your Prof. Henkelman. graeme wrote: > If you attach a tar.gz file of the simulation I can help with this > question. Most likely there is a simple explanation - the NEB forces are > composed of only the real forces perpendicular to the p...
by ravindra
Thu Aug 20, 2020 1:42 am
Forum: VTSTTools
Topic: vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!
Replies: 3
Views: 3632

Re: vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!

Many thanks for your prompt response!
I have attached the entire simulation with OUTCARs in the respective image folders. [File name = neb.zip, around 396 MB]
Your explanation will help me understand the conceptual framework better. Very grateful for your help.
by ravindra
Thu Aug 20, 2020 12:03 am
Forum: VTSTTools
Topic: vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!
Replies: 3
Views: 3632

vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!

Hi folks, I am in need of some expert help. This question may be trivial to some of you but your input will be quite helpful for my manuscript. NEB calculation has converged but if I go into individual image directory and run vef.pl or vef.py, I get a certain Force vs Ionic steps graph.... BUT, if I...