<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I doubt that P1 symmetry is correct, and forced H-passivation is probably ineffecient and/or wrong. However, since he did not provide atomic positions it is impossible to know, and in fact it is technically impossible to reproduce this work. This is why I will urge all reviewers to reject DFT papers where there is not complete information about atomic positions.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">With care 300 atoms is not a critical issue, assuming that you have fast nodes with infiniband or similar.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Sep 8, 2020 at 3:47 PM Ilias Miroslav, doc. RNDr., PhD. <<a href="mailto:miroslav.ilias@umb.sk">miroslav.ilias@umb.sk</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">
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Ad: <a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20439.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMVn_ZwP8A$" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20439.html</a></div>
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Dear Professor Blaha,</div>
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thanks for your answer.</div>
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I took this Quartz structure from the work of Pershina, <a href="https://urldefense.com/v3/__https://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g__;!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMW-cwCDNg$" id="gmail-m_-1949635850247415993LPlnk683032" target="_blank">https://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g</a> , where the 4x4 supercell is the best choice for
comparison with experiments.</div>
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What could be done to make such 4x4 supercell feasible with Wien2k ? This is slightly more than 300 atoms, no symmetry (H-passivation is only from the top side). Clearly, I would reduce the vacuum to 40 Bohr, as you suggest, but would it be sufficient ?
If there is a hope to simulate such system with Wien2k on 256GB RAM equipped nodes, I would try it... </div>
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Best, Miro</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>