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by yat
Wed Apr 02, 2014 1:46 am
Forum: VTSTTools
Topic: How many images should I set up?
Replies: 1
Views: 8904

How many images should I set up?

Hi guys, I am calculating transition state using vtst code in VASP. How many images should I set up for CI-NEB calculation? At first I tried 3 images, but it didn't converge. Then I tried only 1 image, it converged but there was not an energy barrier, e.g. it gives a barrierless pathway. How account...