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by akuritu
Sun Jan 25, 2015 6:52 am
Forum: VTSTTools
Topic: Reaction coordiantes in NEB calculation
Replies: 1
Views: 7236

Reaction coordiantes in NEB calculation

Dear all, I want to know that how the reaction coordinate of a particular image is being calculated in NEB. It should depend up on atomic positions, but how it determine reaction coordinates from that? Another question is what should be ideal distance between the images for good convergence. Some ti...