Search found 2 matches

by vaspla
Thu Feb 04, 2021 1:39 am
Forum: VTSTTools
Topic: Is that possible to set up SPRING array for a NEB?
Replies: 2
Views: 1695

Re: Is that possible to set up SPRING array for a NEB?

Dear Prof. Henkelman, Thanks for your reply. If I understand your comments correctly, you are referring to an automatic updating of the spring constants during optimizations. I was trying to figure out if it is possible to set up different K, which are inversely proportional to inter-image distances...
by vaspla
Wed Feb 03, 2021 6:51 pm
Forum: VTSTTools
Topic: Is that possible to set up SPRING array for a NEB?
Replies: 2
Views: 1695

Is that possible to set up SPRING array for a NEB?

Hi, I wonder is that possible to set up an array of spring constants for an NEB calculation? i.e. for NEB with images of unequal distances. Sometimes this feature is very useful. For example, in calculating a methane activation, the methane molecule may move in a long distance before 'actually' reac...