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