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

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

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...