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Ad: <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20439.html">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://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g" id="LPlnk683032">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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