[Wien] dstart.error

[Laurence Marks]

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. <
miroslav.ilias at umb.sk> wrote:

> Ad:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20439.html
> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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
>
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-- 
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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