[Wien] dstart.error

Tue Sep 8 22:46:45 CEST 2020

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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