Page 1 of 1
clneb is not optimizng the force and structure
Posted: Tue Jan 03, 2017 11:30 am
by yuml
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?
Re: clneb is not optimizng the force and structure
Posted: Tue Jan 03, 2017 3:36 pm
by graeme
If you post the calculation files, I can take a look.
Re: clneb is not optimizng the force and structure
Posted: Wed Jan 04, 2017 12:53 am
by yuml
[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 cluster has vasp version of 5.2 and 5.3.3, is there any corresponding relation between vasp and vtst version? I try to use the version of vtst-157,vtst-2.04b and vtst-3.0b, but failed.
Best regards, thanks
Re: clneb is not optimizng the force and structure
Posted: Wed Jan 04, 2017 1:01 am
by graeme
I would need a .tar.gz file of the entire calculation, excluding CHG* WAV* files.
But if you don't have VTST linked into your binary, you probably want to get that working first.