Search found 2 matches

by yuml
Wed Jan 04, 2017 12:53 am
Forum: VTSTTools
Topic: clneb is not optimizng the force and structure
Replies: 3
Views: 13404

Re: clneb is not optimizng the force and structure

[quote="graeme"]If you post the calculation files, I can take a look.[/quote]
INCAR:
IMAGES = 6
SPRING = -5
IBRION = 3
POTIM = 0
ICHAIN = 0
IOPT = 1
LCLIMB = .TRUE.
LTANGENTOLD = .FALSE.

I find OUTCAR doesn't have any vtst information, so there is some thing wrong about the vtst compile . Our ...
by yuml
Tue Jan 03, 2017 11:30 am
Forum: VTSTTools
Topic: clneb is not optimizng the force and structure
Replies: 3
Views: 13404

clneb is not optimizng the force and structure

as mentioned above, I'm using the clneb code to finding the MEP, but find the force and structure is identical and d Force is zero.
So how to solve the problem?