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Band crossing in MD

Posted: Mon May 15, 2017 2:33 am
by tfrankcombe
Hi all

I understand that the message "Information: wavefunction orthogonal band" during a MD run is related to wave function extrapolation and can be addressed with IWAVPR, as has been discussed previously here.

However, what was not addressed was whether this actually produces incorrect results. If my SCF converges quickly even though there are lots of these messages, is there any good reason to change the extrapolation?

Re: Band crossing in MD

Posted: Tue Feb 18, 2025 12:43 pm
by support_vasp

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.

Best wishes,

VASP