<div dir="auto">You need to think what the structure really is, for instance read carefully the paper you cited where they used a supercell. Be a scientist!<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone 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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Oct 24, 2020, 12:35 abderrazek khireddine <<a href="mailto:aalarrkh@gmail.com">aalarrkh@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="rtl"><div dir="ltr">This is my case.struct. <br></div><div dir="ltr">but, I don't know how to order the vacancies in a supercell. Please help me.<br>Sorry, you asked too much.</div></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">في السبت، 24 أكتوبر 2020 في 2:29 م تمت كتابة ما يلي بواسطة Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div dir="auto">I did not see the struct; did you order the vacancies in a supercell? With the wrong ordering the results can be different. In addition, don't be surprised if Wien2k gives different (better) results than the <span style="color:rgb(28,29,30);font-family:"open sans",icomoon,sans-serif;font-size:16px;background-color:rgb(255,255,255)">LMTO code.</span><br><br><div>_____<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" rel="noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Oct 24, 2020, 07:58 abderrazek khireddine <<a href="mailto:aalarrkh@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">aalarrkh@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">Firstly, thank you for the answer. <div dir="auto">Secondly, the structure (Sr2ZnP2) is correct, this compound was synthesized by "Dereck K Wilson et al" , he said that it is semiconductor with small gap, here is the reference for Wilson's article. </div><div dir="auto"><br></div><div dir="auto"><a href="https://urldefense.com/v3/__https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTF8-u9wKA$" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177</a>. </div><div dir="auto">or </div><div dir="auto"><a href="https://urldefense.com/v3/__https://doi.org/10.1002/zaac.201100177__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTEWvG4j4A$" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://doi.org/10.1002/zaac.201100177</a>.</div><div dir="auto"><br></div><div dir="auto">best regardes.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">في السبت، 24 أكتوبر، 2020 09:34 Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">laurence.marks@gmail.com</a>> كتب:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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 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" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">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" rel="noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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" rel="noreferrer noreferrer noreferrer noreferrer noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>:<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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