clneb is not optimizng the force and structure

Vasp transition state theory tools

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yuml
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Joined: Tue Jan 03, 2017 2:52 am

clneb is not optimizng the force and structure

Post 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?
graeme
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Re: clneb is not optimizng the force and structure

Post by graeme »

If you post the calculation files, I can take a look.
yuml
Posts: 2
Joined: Tue Jan 03, 2017 2:52 am

Re: clneb is not optimizng the force and structure

Post 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
graeme
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Re: clneb is not optimizng the force and structure

Post 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.
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