[Wien] Confusion regarding supercell calculation

[Laurence Marks]

My observation is that BVS numbers are not an absolute metric, so I would
not be concerned with a change of 0.1-0.2 between structures or from the
nominal values (e.g. 1.0 for halides).

I find them most useful to screen initial structures, or CIF files. If you
were to find, for instance, an oxygen atom with a BVS of 1.0, fluorine with
2.0 or sodium with 2.0 then it is 99% certain that something is very wrong.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Jun 24, 2021, 01:48 Anupriya Nyayban <mamaniphy at gmail.com> wrote:

> Dear Prof. Marks,
>
> Thank you for the suggestion!! It's a halide system. I have observed that
> BVS values of atoms in the optimized ABX3 and AB0.5C0.5X3 systems and found
> them to be almost the same. I just querulous about the range of the
> "reasonable tolerance" for BVS values.
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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