[Wien] Structure relaxation for WO3 with atomic insertion

[Laurence Marks]

N.B., if you want to see if there is, for instance, a JT or similar
distortion of the cubic you would have to break symmetry. Think what the
symmetry of a cubic structure is...

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

On Sun, Jun 14, 2020, 16:35 Laurence Marks <laurence.marks at gmail.com> wrote:

> To repeat, in cubic all your atoms are at high symmetry sites so internal
> relaxation is not possible. User error, the program is telling you. Please
> think it through.
>
> N.B., to compare at the end you will need to convert everything to the
> smallest RMTs.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
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