[ase-users] Spacegroup matrices - problem?

[Ask Hjorth Larsen]

Hi

Please excuse the meddling.  Any news on this?

Best regards
Ask

2016-11-11 11:21 GMT+01:00 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
> On 11/02/2016 11:49 PM, Ask Hjorth Larsen via ase-users wrote:
>>
>> Hi Jesper
>>
>> Have have you seen the below?
>
>
> I've opened an issue:
>
>     https://gitlab.com/ase/ase/issues/58
>
> Jens Jørgen
>
>
>>
>> Best regards
>> Ask
>>
>> 2016-10-21 8:53 GMT+02:00 Ante.Bilic--- via ase-users
>> <ase-users at listserv.fysik.dtu.dk>:
>>>
>>> Hello,
>>>
>>> Looks like some space groups with 2 settings have incorrect
>>> rotation/translation matrices.
>>> For example:
>>>
>>> sg1 = spacegroup.Spacegroup(7, setting=1);
>>> sg1.get_symop()
>>>
>>> [(array([[1, 0, 0],
>>>         [0, 1, 0],
>>>         [0, 0, 1]]),
>>>    array([ 0.,  0.,  0.])),
>>>   (array([[ 1,  0,  0],
>>>         [ 0, -1,  0],
>>>         [ 0,  0,  1]]),
>>>    array([ 0. ,  0. ,  0.5]))]
>>>
>>> And that looks fine, since the general positions are given by (x,y,z) and
>>> (x,-y,z+1/2).
>>> However, the setting 2:
>>>
>>> sg2 = spacegroup.Spacegroup(7, setting=2)
>>> sg2.get_symop()
>>>
>>> [(array([[1, 0, 0],
>>>         [0, 1, 0],
>>>         [0, 0, 1]]),
>>>    array([ 0.,  0.,  0.])),
>>>   (array([[ 1,  0,  0],
>>>         [ 0, -1,  0],
>>>         [ 0,  0,  1]]),
>>>    array([ 0.5,  0. ,  0.5]))]
>>>
>>> This appears wrong, since the general positions are given  by   (x,y,z)
>>> and (x+1/2,y,-z).
>>> Instead of cyclic permutation x->y, y->z, z->x someone simply copied the
>>> rotation matrices from the setting 1.
>>> The translation also seems wrong.
>>> So far I have found the problem in space groups number 5, 7, 8, 9, 12,
>>> 13, 14 and 15.
>>> Can someone please check the setting 2 for the all groups with 2
>>> settings.
>>>
>>> Thanks,
>>> Mr Ant
>>>
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>>
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