Usage of CI-NEB with IOPT=3

Vasp transition state theory tools

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spbatchu
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Joined: Sat Aug 14, 2021 8:22 pm

Usage of CI-NEB with IOPT=3

Post by spbatchu »

Hello Dr. Graeme

I am using CI-NEB with IOPT=3 (QM method) option to obtain a TS. After my NEB converges, is it okay to directly proceed and check for the imaginary frequency in the highest energy image of the profile (or) is it important to further continue this NEB calculation by changing the optimizer from IOPT=3 to IOPT=1 or 2? Your suggestions regarding this shall be helpful.

Thanks in advance
graeme
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Re: Usage of CI-NEB with IOPT=3

Post by graeme »

If you are happy with the force on the climbing image, you are set to do a frequency calculation - no need to do another calculation.
spbatchu
Posts: 17
Joined: Sat Aug 14, 2021 8:22 pm

Re: Usage of CI-NEB with IOPT=3

Post by spbatchu »

Thanks, Dr. Henkelman.
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