[Wien] {Wien] Fermi levell

[Laurence Marks]

Expanding on Peter's comment, Sr & Zn are simple 2+ valent atoms with no
possibility of anything else. From valence neutrality, Sr2ZnP2 has P in a
3- valence which is plausible.

Sr2Zn2P2 has P in a 4- valence state which is unreasonable.

99% probability your struct is wrong.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Oct 24, 2020, 03:25 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> As you can easily see from your scf2 file your calculation gives a metal.
>
> I can also see that your stochiometry is Sr2Zn2P2, while on your band
> structure plot you wrote as header Sr2ZnP2 ???
>
> Maybe your struct file is wrong .... ???
>
>
> Am 24.10.2020 um 09:56 schrieb wien-bounces at zeus.theochem.tuwien.ac.at:
>
> --
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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