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by ali7
Fri Jun 01, 2018 1:41 pm
Forum: VTSTTools
Topic: NEB calculation problem
Replies: 1
Views: 11427

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...