Cl-NEB calculation problem

Vasp transition state theory tools

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wenqi
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Joined: Mon Jun 17, 2019 6:20 am

Cl-NEB calculation problem

Post by wenqi » Mon Jun 17, 2019 6:33 am

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
Attachments
1.jpg
1.jpg (19.5 KiB) Viewed 1504 times

graeme
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Re: Cl-NEB calculation problem

Post by graeme » Mon Jun 17, 2019 12:45 pm

Most likely, you do not have our vtstcode linked into your vasp binary. You can grep for "VTST" in your OUTCAR to check.

wenqi
Posts: 2
Joined: Mon Jun 17, 2019 6:20 am

Re: Cl-NEB calculation problem

Post by wenqi » Mon Jun 17, 2019 12:58 pm

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?

graeme
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Re: Cl-NEB calculation problem

Post by graeme » Mon Jun 17, 2019 1:25 pm

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.

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