Dear Vasp users,
I have been using VASP for doing full relaxation of a cell with 60 atoms. I set ISIF=3 and IBRION=2.
In the first ionic step electronic energy is not converging.
I would like to ask you if it is necessary to have electronic convergence in the first ionic step.
If yes, then please tell me what is the solution.
Thanking you in advance.
Electronic scf in first ionic relaxation step not converging
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leostorm10
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Re: Electronic scf in first ionic relaxation step not converging
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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