Re: [Spglib-users] Potential bug

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

Hi,

Please tell the reason why you think so.

Togo

On Wed, Mar 25, 2020 at 7:35 PM Norbert Janik <trz...@gm...> wrote:
>
> Hello,
>
> I am currently checking possibilities of this library, which seems to be very mighty tool.
> During my symmetry check tests I think I found a bug with #227 space group symmetry.
> When I give input like this (which should be #227):
> lattice:
> 0 5 5
> 5 0 5
> 5 5 0
> atom positions (all of them are the same type):
> 0 0 0
> 0.5 0.5 0.5
> 0.25 0.25 0.25
> 0.75 0.25 0.75
>
> I am getting as a result #74. I was using function "spg_get_international".
> If there is a mistake in my input please let me know, otherwise please inform me when the bug will be gone.
>
> Best Regards,
> Norbert
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-- 
Atsushi Togo