NEB Job Stuck at 84th Iteration Without Error - Assistance Needed

Vasp transition state theory tools

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graeme
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Re: NEB Job Stuck at 84th Iteration Without Error - Assistance Needed

Post by graeme »

Yes, but that is not a fault of the method. There can be an intermediate minimum (or minima) along a path that you chose and that could lead to a saddle with a higher energy than an endpoint.
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