Ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20439.html
Dear Professor Blaha, thanks for your answer. I took this Quartz structure from the work of Pershina, https://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g , where the 4x4 supercell is the best choice for comparison with experiments. 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... Best, Miro
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