Sum of projected DOS is much smaller than total DOS
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tiechong
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Sum of projected DOS is much smaller than total DOS
In my calculations, the sum of the atom-projected DOS is much smaller than the total DOS. The difference becomes larger at a higher energy level. Is there anything wrong? Should the sum of atom-projected DOS the same as the total DOS?
Last edited by tiechong on Thu Jul 24, 2014 10:07 pm, edited 1 time in total.
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alex
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Sum of projected DOS is much smaller than total DOS
Hi tiechong,
VASP takes spheres to prject electron density (atom-projected DOS). So you'll miss a bit interstitial density. The higher the energy level, the more delocalised the density becomes.
Cheers,
alex
VASP takes spheres to prject electron density (atom-projected DOS). So you'll miss a bit interstitial density. The higher the energy level, the more delocalised the density becomes.
Cheers,
alex
Last edited by alex on Fri Jul 25, 2014 6:55 am, edited 1 time in total.