Search found 3 matches

by youmukk
Tue Aug 04, 2020 4:02 am
Forum: VTSTTools
Topic: CI-NEB forces are fluctuating and calculations cannot converge
Replies: 4
Views: 2313

Re: CI-NEB forces are fluctuating and calculations cannot converge

Professor Graeme, Thanks for your kindness and patience! Now I think I know more about how to adjust the art of optimization. Simle :). I have another two questions here. The first one is that when we are performing a NEB calculation, the scripts neb.pl and vef.pl will give us, respectively, the cur...
by youmukk
Mon Aug 03, 2020 3:10 am
Forum: VTSTTools
Topic: CI-NEB forces are fluctuating and calculations cannot converge
Replies: 4
Views: 2313

Re: CI-NEB forces are fluctuating and calculations cannot converge

Thank you, Professor Graeme! Can you give some advice about how to choose the different IOPT settings? Should I continue your calculation with the same setting, that is IOPT = 3, or maybe I need to try IOPT = 2 and EDIFF = 1E-7, for it is near the saddle point. And I am also a little puzzled about t...
by youmukk
Wed Jul 29, 2020 6:05 am
Forum: VTSTTools
Topic: CI-NEB forces are fluctuating and calculations cannot converge
Replies: 4
Views: 2313

CI-NEB forces are fluctuating and calculations cannot converge

Dear vtst developers, I am working on an alloy system on which a carbon dioxide will absorb and then dissociate into a carbon monoxide and an oxygen atom. I am calculating the ernergy barrier but some problems appeared. In the step1, I just used the one Gamma point and IBRION = 3;LCLIMB = .TRUE.;POT...