Re: [Spglib-users] Space Group is wrongly identified

[Zhiyong Z. <zhi...@gm...>]

In the context of Bravais lattice, The 3 atoms make up a “basis”, and the basis is repeated in a simple cubic lattice.


Sent from my iPhone

> On Jul 20, 2019, at 00:56, Atsushi Togo <atz...@gm...> wrote:
> 
> Why do you think so?
> 
> Togo
> 
>> On Sat, Jul 20, 2019 at 6:54 AM Zhiyong Zhu <zhi...@gm...> wrote:
>> 
>> Dear Togo,
>> 
>> As I understand, this is a simple cubic structure, and space group should be 221. Am I wrong?
>> 
>> Zhiyong
>> 
>> Sent from my iPhone
>> 
>>> On Jul 20, 2019, at 00:44, Atsushi Togo <atz...@gm...> wrote:
>>> 
>>> Hi,
>>> 
>>> What is expected space group?
>>> 
>>> Togo
>>> 
>>>> On Sat, Jul 20, 2019 at 6:39 AM Zhiyong Zhu <zhi...@gm...> wrote:
>>>> 
>>>> Dear All,
>>>> 
>>>> 
>>>> I just found that the following simple cubic cell is wrongly identified as a P1 triclinic structure. Can you please help to check if I am doing something wrong?
>>>> 
>>>> 
>>>> VASP POSCAR file:
>>>> 
>>>> =========
>>>> 
>>>> POSCAR
>>>>  4.000
>>>>    1.000    0.000    0.000
>>>>    0.000    1.000    0.000
>>>>    0.000    0.000    1.000
>>>>  Pt P
>>>>   1 2
>>>> Direct
>>>> 0.000  0.000  0.000
>>>> 0.100  0.200  0.300
>>>> 0.500  0.200  0.300
>>>> 
>>>> =========
>>>> 
>>>> 
>>>> The cell parameter of the “get_symmetry_dataset” method:
>>>> 
>>>> =========
>>>> 
>>>> (array([[4., 0., 0.],
>>>>      [0., 4., 0.],
>>>>      [0., 0., 4.]]), array([[0. , 0. , 0. ],
>>>>      [0.1, 0.2, 0.3],
>>>>      [0.5, 0.2, 0.3]]), [1, 2, 2], [0, 0, 0])
>>>> 
>>>> =========
>>>> 
>>>> 
>>>> The results I got is:
>>>> 
>>>> =========
>>>> 
>>>> {'number': 1, 'hall_number': 1, 'international': 'P1', 'hall': 'P 1', 'choice': '', 'transformation_matrix': array([[1., 0., 0.],
>>>> 
>>>>      [0., 1., 0.],
>>>> 
>>>>      [0., 0., 1.]]), 'origin_shift': array([0., 0., 0.]), 'rotations': array([[[1, 0, 0],
>>>> 
>>>>       [0, 1, 0],
>>>> 
>>>>       [0, 0, 1]]], dtype=int32), 'translations': array([[0., 0., 0.]]), 'wyckoffs': ['a', 'a', 'a'], 'site_symmetry_symbols': ['1', '1', '1'], 'equivalent_atoms': array([0, 1, 2], dtype=int32), 'mapping_to_primitive': array([0, 1, 2], dtype=int32), 'std_lattice': array([[4.0000000e+00, 0.0000000e+00, 0.0000000e+00],
>>>> 
>>>>      [2.4492936e-16, 4.0000000e+00, 0.0000000e+00],
>>>> 
>>>>      [2.4492936e-16, 2.4492936e-16, 4.0000000e+00]]), 'std_types': array([1, 2, 2], dtype=int32), 'std_positions': array([[0. , 0. , 0. ],
>>>> 
>>>>      [0.1, 0.2, 0.3],
>>>> 
>>>>      [0.5, 0.2, 0.3]]), 'std_rotation_matrix': array([[1., 0., 0.],
>>>> 
>>>>      [0., 1., 0.],
>>>> 
>>>>      [0., 0., 1.]]), 'std_mapping_to_primitive': array([0, 1, 2], dtype=int32), 'pointgroup': '1'}
>>>> 
>>>> =========
>>>> 
>>>> 
>>>> The version of spglib I am using is 1.13.0.post6.
>>>> 
>>>> 
>>>> 
>>>> 
>>>> 
>>>> Sent from my iPhone
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>>> 
>>> 
>>> 
>>> --
>>> Atsushi Togo
>>> Elements Strategy Initiative for Structural Materials, Kyoto university
>>> E-mail: atz...@gm...
>>> 
>>> 
>>> _______________________________________________
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>>> https://lists.sourceforge.net/lists/listinfo/spglib-users
> 
> 
> 
> -- 
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
> 
> 
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