Dear Professor,
When I used the CI-NEB method to calculate the reaction barrier, some problems appear. Attached is results given by nebef.pl, each force is zero. The related INCAR parameters of CI-NEB are given below. Why did this happened? How much impact does this error have for results?
IBRION = 3
POTIM=0
IOPT=7
ICHAIN=0
LCLIMB= .TRUE.
SPRING=-5
IMAGES=3
Cl-NEB calculation problem
Moderator: moderators
Cl-NEB calculation problem
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Re: Cl-NEB calculation problem
Most likely, you do not have our vtstcode linked into your vasp binary. You can grep for "VTST" in your OUTCAR to check.
Re: Cl-NEB calculation problem
Using 'grep VTST OUTCAR', there is no finding. So I do not have vtstcode linked into my VASP. However, my VASP can perform and search transition state. Is it using the built-in NEB optimizer in VASP to work?
Re: Cl-NEB calculation problem
Yes, that is right. The built in NEB calculator in vasp is fine, but it does not have the climbing image or NEB-aware optimizers.