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DOS and partial charge density do not agree with each other

Posted: Fri May 23, 2008 2:22 am
by nus11
Hi, vasper

I have calculated DOS and partial charge density within the energy range from Ef to Ef-1eV.

I noticed that if I integrate the area of DOS from from Ef to Ef-1eV, it looks like that the amount of area is not consistent with

the partial charge density I got.

For example,

The area of the DOS for sub2 is roughly twice than that of sub1. But the partial charge density just 1.89e versus 1.94e.

The physical understanding I have is that the area of DOS within an energy range is proportional to the charge within that range. so

something is wrong?

Plus, I double-check the way i calculate the partial charge density by confirming that i get the right number of valence electrons , which
is equal to NELEC

thanks for your attention

Re: DOS and partial charge density do not agree with each other

Posted: Wed Sep 11, 2024 1:45 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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