My Community

I am a fresh VASP user. I want to use the NEB method to help me find the transition state and the energy barrier in a process of ion migration. But I have no experience at all as my lab has never tried that. So I have several basic questions.

1. Do I need to optimize the structures of the two endpoints? If I have to, how can I get the poscars of images between them? Maybe the ion positions in the two endpoints are not identical. So I would highly appreciate it if someone can teach me how to get the poscars of the images in detail.

2. I found SPRING tag in the guide book. I wonder what can I control by adjusting this tag.

I know my questions are very simple, but I really need your help. If it is possible, would you please give me an example to show how to operate a NEB calculation? Thank you very much!!!

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