[QE-users] Non standard space groups usage with Qunatum Espresso

[Paolo Giannozzi]

I would say a)

Paolo

On Mon, Aug 16, 2021 at 11:07 AM Michal Husak <Michal.Husak at vscht.cz> wrote:

> Hi
>
> The Quantum Espresso makes possible to enter structure, by the help of
> space group.
> Namely eg:
>    space_group = 19
>   .....
> ATOMIC_POSITIONS crystal_sg
> C     0.56050   0.14143   0.60159
>
> Unfortunately the CIF description of structures often use
> non-standard space group settings.
> Typicaly:
>    space_group = 14 is standardly described as P 21/c
> But it can be P 21/n, P 21/b,P 21/a ... etc ... (totaly 1 standard
> and 8 non-standard setting)
> The non-standard settings can be identified only through Herman-Mogen
> symbol, not by Space Group number ...
>
> So what is the optimal solution for non -standard space group setting ?
> a) transfer structure to standard space group setting
> b) do not use space group and generate all atoms in the unit celll by
> external software
> c) support symmetry input by HermanMogen symbols (not only 230 groups
> but cca 500 possible descriptions) in future QE versions ?
>
> Michal UCT Prague
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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