Re: [Spglib-users] Potential bug

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

Your crystal structure is different from the first one you gave.
Now for it, I get #227 as follows. So probably you make some mistake
in using spglib, but not the bug.

In [1]: lattice = [[5, 5, 0], [5, 0, 5], [0, 5, 5]]

In [2]: positions = [[0, 0, 0], [0.25, 0.25, 0.25]]

In [3]: numbers = [1, 1]

In [4]: import spglib

In [5]: cell = (lattice, positions, numbers)

In [6]: spglib.get_spacegroup(cell)
Out[6]: 'Fd-3m (227)'

Togo

On Wed, Mar 25, 2020 at 9:46 PM Norbert Janik <trz...@gm...> wrote:
>
> Hi,
>
> Because diamond structure (#227 space group) has primitive cell and follows:
> lattice (for example):
> 5 5 0
> 5 0 5
> 0 5 5
> (number '5' can be replaced with anything).
> And atomic positions:
> 0 0 0
> 0.25 0.25 0.25
> (one type of atoms).
>
> Link to information about this space group:
> http://lampx.tugraz.at/~hadley/ss1/crystalstructure/structures/diamond/diamond.php
>
> For provided values, I get result #71, when it should be #227.
>
> Could you please take a look at it? It'd be very thankful.
>
> Norbert
>
>
>
> śr., 25 mar 2020 o 12:51 Atsushi Togo <atz...@gm...> napisał(a):
>>
>> 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
>> > _______________________________________________
>> > Spglib-users mailing list
>> > Spg...@li...
>> > https://lists.sourceforge.net/lists/listinfo/spglib-users
>>
>>
>>
>> --
>> Atsushi Togo
>>
>>
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-- 
Atsushi Togo