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by cenwanglai
Thu Mar 03, 2011 5:41 am
Forum: VTSTTools
Topic: the efficiency of CI-NEB
Replies: 7
Views: 12990

Re: the efficiency of CI-NEB

lgxyz,I have a question that how to make a preconverge run for IBRION =3 and POTIM = 0.1. The INCAR should be like this with a vtstool rebuidt vasp: IBRION = 3 POTIM = 0.1 EDIFFG = -1 EDIFF = 1E-3 CHAIN = 0 CLIMB = .FALSE. SMASS = 2 IMAGES = 4 NSW= 100 ???? Because sometime I am gonna make a simple ...