[Wien] Confusion regarding supercell calculation

[Laurence Marks]

Wien2k is very good at finding symmetries. You picked a supercell, but
instead of leaving it at P1 after your substitutions, it found a smaller
cell to use. In 99.999% of cases Wien2k is right about the smaller cell.
Assuming that this is an oxide, I would check the BVS (grep Bond *tnn) to
see if they are sane. If not, then your structure is probably
inappropriate. If they are OK within reasonable tolerances then you are
good to go.


On Wed, Jun 23, 2021 at 8:55 AM Anupriya Nyayban <mamaniphy at gmail.com>
wrote:

> Dear Prof. Tran.,
>
> I have visualized both the "ABX3_super.struct" and "AB0.5C0.5X3.struct"
> file with Vesta but I could not find whether it is okay or not. But I find
> the lattice parameters for 2*2*2 ABX3 supercell and AB0.5C0.5X3 are (39.83,
> 18.50, 67.33), and (67.33, 19.91, 9.25) respectively. These much changes of
> lattice parameter make me think twice.
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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