Multiple saddle poin in CI NEB

Vasp transition state theory tools

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manoj
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Joined: Mon Sep 08, 2014 12:24 pm

Multiple saddle poin in CI NEB

Post by manoj »

Hi friends!
Is it OK to have more than one saddle points in a single CI NEB run?
I have 5 images. Two of which are appearing as saddle points (TS).

Thanks
graeme
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Re: Multiple saddle poin in CI NEB

Post by graeme »

Yes that's fine. Just remember that only the higher energy saddle will be found with the climbing image. You probably want to find the intermediate minimum with a separate calculation and run another band over the lower energy portion of the path to resolve that saddle as well.
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