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by akundu
Mon Aug 20, 2018 9:19 am
Forum: VTSTTools
Topic: NEB calculation
Replies: 1
Views: 11125

NEB calculation

Hi,

I am trying to calculate the transition path between the structure of A, B and C. Among three structure, C is the ground state structure, and A and B is the metastable structure. When I am trying to calculate the transition path between A and B, there are few images whose energy is close to C ...