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?
clneb is not optimizng the force and structure
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Re: clneb is not optimizng the force and structure
If you post the calculation files, I can take a look.
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 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
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
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.
But if you don't have VTST linked into your binary, you probably want to get that working first.