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- Fri Jun 01, 2018 1:41 pm
- Forum: VTSTTools
- Topic: NEB calculation problem
- Replies: 1
- Views: 11935
NEB calculation problem
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 structure...