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by JulianH
Wed Jul 22, 2009 9:57 am
Forum: VTSTTools
Topic: Problems on the images using NEB
Replies: 3
Views: 14814

Re: Problems on the images using NEB

Hi, I am not sure if my answer will help you (since I am using VTST for some weeks only). Obviously you are using the VASP internal CQ algorithm to optimize the ionic structure, which is energy based (IBRION = 2, POTIM = 0.3). Since the NEB method needs a force based optimizer you shouldn't use it ...