higher energy orbitals in the DOSCAR?

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call_me_Al
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higher energy orbitals in the DOSCAR?

#1 Post by call_me_Al » Mon Jul 24, 2017 8:33 pm

Hi All,

Just wondering if someone knows if it's possible to output higher energy orbitals to the DOSCAR, say for example Silicon if I wanted the d f g and h.

Is this possible?

Thnx!

call_me_Al
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Posts: 20
Joined: Tue Oct 04, 2016 7:05 pm
License Nr.: 5-2273

Re: higher energy orbitals in the DOSCAR?

#2 Post by call_me_Al » Tue Nov 28, 2017 6:30 pm

I see in the DOSCAR for the site projected states the total DOS is not equal to the sum of the individual orbitals, hence does it make sense to subtract the s-p-d orbitals from the total to get the remaining (mainly f) orbitals in Si for example?

thanks!
Al

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