Re: [Spglib-users] Inconsistency in `get_symmetry_dataset`

[Atsushi T. <atz...@gm...>]

This will be replied at github issue,
https://github.com/spglib/spglib/issues/105.

Togo

On Thu, Jun 11, 2020 at 1:18 AM Gaël Donval via Spglib-users
<spg...@li...> wrote:
>
> Hi,
>
> I'm using spglib 1.15.1's python interface to identify the sets of
> transformations needed to go back-and-forth between original supercells
> and spglib's standard and primitive representations in non-orthorhombic
> systems.
>
> It *works* for 3 (non-ortho) systems but not on the 4th one (attached).
> Note that you need to relax the symprec tolerance to 2e-4 for it to
> work. Hall number should be 15.
>
> To make things very simple, I have reasons to believe the
> transformation matrix provided by `get_symmetry_dataset` is wrong. It
> is different from P by directly solving:
>
> (a, b, c) P = (a', b', c').
>
> Note that the origin shift is zero and that by "different" I really
> mean "different": `transformation_matrix` is diagonal (or can be made
> so by simple axis swaps) and P is not. This is not a transpose or
> numerical accuracy problem.
>
> So is it a bug or did I forget an important part of the calculation?
>
> Thanks.
>
> Best regards,
> Gaël
>
> _______________________________________________
> Spglib-users mailing list
> Spg...@li...
> https://lists.sourceforge.net/lists/listinfo/spglib-users



-- 
Atsushi Togo