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 <pbl...@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-boun...@zeus.theochem.tuwien.ac.at: > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: > https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqAWJ48Yww$ > WWW: > > https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBtIp4-ZQ$ > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBl6Rjy9A$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBvREhFqA$ >
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