<div dir="auto"><div>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.</div><div dir="auto"><br></div><div dir="auto">Sr2Zn2P2 has P in a 4- valence state which is unreasonable. </div><div dir="auto"><br></div><div dir="auto">99% probability your struct is wrong.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sat, Oct 24, 2020, 03:25 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">As you can easily see from your scf2 file your calculation gives a metal.<br>
<br>
I can also see that your stochiometry is Sr2Zn2P2, while on your band <br>
structure plot you wrote as header Sr2ZnP2 ???<br>
<br>
Maybe your struct file is wrong .... ???<br>
<br>
<br>
Am 24.10.2020 um 09:56 schrieb <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>:<br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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