Search found 4 matches

by alexandrosvasi
Mon Jan 25, 2016 4:44 pm
Forum: VTSTTools
Topic: NEB calculation, Drift importance
Replies: 6
Views: 19034

Re: NEB calculation, Drift importance

Dear admin
You were correct. By adding dist.pl to the path the distances between the images are calculated normally.

I would like to ask you one final thing

Recently I tried more calculations for the same jump described in my previous posts.
Based on the vtst site I tried a Solid State Nudged ...
by alexandrosvasi
Sun Jan 17, 2016 6:00 pm
Forum: VTSTTools
Topic: NEB calculation, Drift importance
Replies: 6
Views: 19034

Re: NEB calculation, Drift importance

I will put all vtst tools in one folder, I will also follow your advice regarding precision in the future
Thank you once again for your valuable help
Best Regards Alexandros
by alexandrosvasi
Fri Jan 15, 2016 1:39 pm
Forum: VTSTTools
Topic: NEB calculation, Drift importance
Replies: 6
Views: 19034

Re: NEB calculation, Drift importance

Thank you very much for your quick reply,

I checked that the vtst is installed
(in OUTCAR "VTST: version 3.0c)

for some reason the last column of the neb.file did not get copied, the full neb.file looks like this.

0 0.0000 0.0000 0.0000
1 0.0000 0.1783 -0.083557
2 0.0000 0.3784 -0.103077
3 0 ...
by alexandrosvasi
Thu Jan 14, 2016 12:32 pm
Forum: VTSTTools
Topic: NEB calculation, Drift importance
Replies: 6
Views: 19034

NEB calculation, Drift importance

Good day,
I would like to ask you a question regarding the importance of drift in NEB results. I am considering a hop from the minimum configuration of my system to a local minimum nearby 88meV higher in energy (indicated in the attached figure) (system TiO2, hopping ion Na)
Process: I relaxed to ...