Sum of projected DOS less than total DOS

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Sum of projected DOS less than total DOS

Postby KWH » Wed Feb 14, 2018 2:49 am

Whenever I compute the total density of states (black line in attached figure) it never matches the sum of the projected dos for s,p,d, and f orbitals. It is especially bad for unoccupied states. An example is shown in the attached figure for HOPG.

Can someone explain to me what is happening here?


OK, the Board attachment quota stopped my upload. If you are willing to help, I will email it to you (hipps@wsu.edu)
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Re: Sum of projected DOS less than total DOS

Postby admin » Mon Mar 05, 2018 2:04 pm

please learn about the PAW method
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