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.
With care 300 atoms is not a critical issue, assuming that you have fast nodes with infiniband or similar. On Tue, Sep 8, 2020 at 3:47 PM Ilias Miroslav, doc. RNDr., PhD. < [email protected]> wrote: > Ad: > https://www.mail-archive.com/[email protected]/msg20439.html > <https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg20439.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMVn_ZwP8A$> > > Dear Professor Blaha, > > thanks for your answer. > > I took this Quartz structure from the work of Pershina, > https://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g > <https://urldefense.com/v3/__https://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp02253g__;!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMW-cwCDNg$> > , > 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 > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMUEQbw3_g$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!E1BPMM5nGbLjp_Hw3w6U2w-Zx8zX8JLhmBjhDUgKYyc7v3bUGWQvyR--2K2bCMViYKxxqA$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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