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A question about the Berry-phase polarization in VASP

Posted: Mon Jul 25, 2011 1:43 am
by ynwu
I am wondering how VASP calculate the k gradient of KS orbitals, which is a part of the final formula of Berry-phase theory of polarization. Does VASP calculate it in numerical way? I think that is very expansive, or maybe it is calculated differently. Please help me to understand.

Thanks in advance.

Re: A question about the Berry-phase polarization in VASP

Posted: Thu Sep 12, 2024 8:15 am
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