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High stress remains at the saddle point(NEB)

Posted: Tue Nov 06, 2007 4:38 pm
by SI
Below are my INCAR file parameters.
And the final pressure value is -50.67 kB = -5067 kPa.
I think that a saddle point can be a zero-stress state.
There are 3-7 images and first and the last images are fully relaxed
before NEB run.
How can I get
saddle point configuration with smaller stress?
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SPRING = -5
IMAGES = 1
ISPIND = 1
ISPIN = 1
PREC=accurate
IBRION= 2
POTIM=0.1
NSW=500
ISIF= 3
#ENCUT = 375
ISMEAR = -5
SIGMA = 0.2
LWAVE=.FALSE.
LREAL = .FALSE.
LCHARG=.FALSE.
EDIFF = 1e-8
EDIFFG = -1e-3
LELF=.True.
ISYM=0
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<span class='smallblacktext'>[ Edited ]</span>

Re: High stress remains at the saddle point(NEB)

Posted: Wed Sep 11, 2024 1:36 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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