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>
High stress remains at the saddle point(NEB)
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SI
High stress remains at the saddle point(NEB)
Last edited by SI on Tue Nov 06, 2007 4:38 pm, edited 1 time in total.
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support_vasp
- Global Moderator
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Re: High stress remains at the saddle point(NEB)
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