Hello everyone
I would like to inquire about the problem happened during I am trying to calculate the activation energy barrier.
I used VTST script makeneb.pl to create several transitions states then NEB calculation takes a place. the problem is that the result is strange. I got distorted ...
Search found 1 match
- Fri Jun 01, 2018 1:41 pm
- Forum: VTSTTools
- Topic: NEB calculation problem
- Replies: 1
- Views: 12041