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How to calculate the frequency of transition state (NEB) calculations?

Posted: Tue Sep 10, 2024 3:09 pm
by liaqat_ali

I am trying to find the frequency of transition state in NEB calculation. How to calculate, and what parameters are required in INPUT file for VASP? For 2D materials


Re: How to calculate the frequency of transition state (NEB) calculations?

Posted: Wed Sep 11, 2024 6:07 am
by marie-therese.huebsch

Please have a look at these detailed step-by-step instructions: How to set up an NEB calculation

Also, mind that you probably need electrostatic corrections and selective dynamics for a 2D system.

For future posts, please first have a look at the VASP Wiki as stated in the forum guidelines. If you can't find the answer there, we are happy to help.

Does this help to get you started?