when is an NEB converged
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hfruchtl
- Newbie
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when is an NEB converged
It seems that convergence in an NEB calculation is determined independently for each image, and when the first image signals convergence, the corresponding instance of VASP exits, leaving the others waiting. Is this correct? I often have the case that images close to the (optimised) end points converge quickly, but around the TS I still see significant steps. Is there a way of changing this behaviour?
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support_vasp
- Global Moderator
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Re: when is an NEB converged
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP