higher energy orbitals in the DOSCAR?

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higher energy orbitals in the DOSCAR?

Postby 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!
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Re: higher energy orbitals in the DOSCAR?

Postby 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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