Combining two neb paths into one

Vasp transition state theory tools

Moderator: moderators

Post Reply
Posts: 39
Joined: Thu Dec 09, 2021 5:49 pm

Combining two neb paths into one

Post by anirudhnk »


Is it possible to do 2 neb paths in one run itself? Or if i want to break a path into two parts, is it possible? (for eg: site 1 to site 3 is broken up as first half being site 1 to site 2 and second half being site 2 to site 3)

Thank you.
Site Admin
Posts: 2260
Joined: Tue Apr 26, 2005 4:25 am

Re: Combining two neb paths into one

Post by graeme »

You can certainly have two steps in a single path. I typically discourage that for two reasons. First, if you have an intermediate minimum, you probably want to find that by minimization. Then, if you know the intermediate minimum, you can run the two NEB calculations at the same time and so there can be some efficiency gain. I think that is what you are suggesting as well, and I recommend it.
Post Reply