Search found 46 matches
- 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 ...