DOS and partial charge density do not agree with each other

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nus11

DOS and partial charge density do not agree with each other

#1 Post by nus11 » Fri May 23, 2008 2:22 am

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
Last edited by nus11 on Fri May 23, 2008 2:22 am, edited 1 time in total.

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

#2 Post by support_vasp » Wed Sep 11, 2024 1:45 pm

Hi,

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