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Ion charge

Posted: Sun Sep 14, 2008 7:01 pm
by wcwang
Dear All,

Why is the ion charge in OUTCAR afer SCF calculation so not accurate? For exaple, when I sdudied GaAs, and I found the As ion charge is around 2.8 e which is far from its valance electron number:5.

It there any way to improve it. By the way, I tried to increase the Wig-Seits radius, and it did not help much.

Thanks in advance.

Re: Ion charge

Posted: Wed Sep 11, 2024 1:47 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.

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VASP