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

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

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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