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

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

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...
> >
> >
> > _______________________________________________
> > Spglib-users mailing list
> > Spg...@li...
> > https://lists.sourceforge.net/lists/listinfo/spglib-users



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...