Re: [Spglib-users] Spglib and Octopus

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

Can you explain more detail about your definition of the word 'symmetry'?

Togo

On Thu, Aug 17, 2017 at 10:56 PM, Nicolas Tancogne-Dejean
<nic...@mp...> wrote:
> Hi,
>
> But if the spacegroups are the same, why the symmetries returned by spglib
> are different?
> Note that I do not use python, but the Fortran interface.
>
> Nicolas
>
>
> On 08/17/2017 10:52 AM, Atsushi Togo wrote:
>>
>> Hi,
>>
>> I got 15 for both. I cross-checked using findsym and I got 15 for both.
>> I'm glad if you give the test in python script from next time as follows.
>>
>> import spglib
>>
>> lattice = [[ 3.5000000000E+00, 4.0000000000E+00, 0.0000000000E+00],
>>             [-3.5000000000E+00, 4.0000000000E+00, 0.0000000000E+00],
>>             [ 1.5628335990E+00, 4.5539510139E-16, 8.8632697771E+00]]
>> points = [[ 3.2000000000E-01, 9.8000000000E-01, 1.1000000000E-01],
>>            [ 2.0000000000E-02, 6.8000000000E-01, 6.1000000000E-01]]
>> numbers = [1, 1]
>> cell = (lattice, points, numbers)
>> print(spglib.get_spacegroup(cell))
>>
>> lattice = [[ 3.5000000000E+00, 4.0000000000E+00, 0.0000000000E+00],
>>             [-3.5000000000E+00, 4.0000000000E+00, 0.0000000000E+00],
>>             [ 1.5628335990E+00, 4.5539510139E-16, 8.8632697771E+00]]
>> points = [[ 3.2000000000E-01, 9.8000000000E-01, 1.1000000000E-01],
>>            [ 9.8000000000E-01, 3.2000000000E-01, 3.9000000000E-01],
>>            [ 6.8000000000E-01, 2.0000000000E-02, 8.9000000000E-01],
>>            [ 2.0000000000E-02, 6.8000000000E-01, 6.1000000000E-01]]
>> numbers = [1, 1, 1, 1]
>> cell = (lattice, points, numbers)
>> print(spglib.get_spacegroup(cell))
>>
>> Togo
>>
>> On Thu, Aug 17, 2017 at 5:42 PM, Nicolas Tancogne-Dejean
>> <nic...@mp...> wrote:
>>>
>>> Hi,
>>>
>>> Lattice vectors are stored in rows.
>>>
>>> Nicolas
>>>
>>>
>>>
>>> On 08/17/2017 10:36 AM, Atsushi Togo wrote:
>>>>
>>>> Lattice vectors are column vectors or row vectors?
>>>>
>>>> Togo
>>>>
>>>> On Thu, Aug 17, 2017 at 5:15 PM, Nicolas Tancogne-Dejean
>>>> <nic...@mp...> wrote:
>>>>>
>>>>> Hi,
>>>>>
>>>>> Please find below the definition of two cells, generated by Abinit as
>>>>> being
>>>>> spacegroup 9 and 15.
>>>>> I got from spglib that the spacegroup number in both cases is 15.
>>>>>
>>>>> The symmetries returns by spglib are however exactly the same as given
>>>>> by
>>>>> Abinit.
>>>>>
>>>>> Thanks in advance for your help.
>>>>> Nicolas
>>>>>
>>>>> Cell 1:
>>>>>
>>>>> %LatticeParameters
>>>>>    1.0000000000E+00 | 1.0000000000E+00 | 1.0000000000E+00
>>>>> %
>>>>> %LatticeVectors
>>>>>    3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00
>>>>>    -3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00
>>>>>    1.5628335990E+00 | 4.5539510139E-16 | 8.8632697771E+00
>>>>> %
>>>>> %ReducedCoordinates
>>>>> "H" | 3.2000000000E-01 | 9.8000000000E-01 | 1.1000000000E-01
>>>>> "H" | 2.0000000000E-02 | 6.8000000000E-01 | 6.1000000000E-01
>>>>> %
>>>>>
>>>>>
>>>>> Cell 2:
>>>>>
>>>>> %LatticeParameters
>>>>>    1.0000000000E+00 | 1.0000000000E+00 | 1.0000000000E+00
>>>>> %
>>>>> %LatticeVectors
>>>>>    3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00
>>>>>    -3.5000000000E+00 | 4.0000000000E+00 | 0.0000000000E+00
>>>>>    1.5628335990E+00 | 4.5539510139E-16 | 8.8632697771E+00
>>>>> %
>>>>> %ReducedCoordinates
>>>>> "H" | 3.2000000000E-01 | 9.8000000000E-01 | 1.1000000000E-01
>>>>> "H" | 9.8000000000E-01 | 3.2000000000E-01 | 3.9000000000E-01
>>>>> "H" | 6.8000000000E-01 | 2.0000000000E-02 | 8.9000000000E-01
>>>>> "H" | 2.0000000000E-02 | 6.8000000000E-01 | 6.1000000000E-01
>>>>> %
>>>>>
>>>>>
>>>>>
>>>>>
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>>>>
>>>>
>>>>
>>> --
>>> Nicolas Tancogne-Dejean
>>>
>>> Post-doctoral Researcher,
>>> Theory Department,
>>> Max Planck Institute for the Structure and Dynamics of Matter
>>>
>>> Bldg. 99 (CFEL)
>>> Luruper Chaussee 149
>>> 22761 Hamburg
>>> Phone: + 49 (0) 40 8998-8322
>>>
>>
>>
>
> --
> Nicolas Tancogne-Dejean
>
> Post-doctoral Researcher,
> Theory Department,
> Max Planck Institute for the Structure and Dynamics of Matter
>
> Bldg. 99 (CFEL)
> Luruper Chaussee 149
> 22761 Hamburg
> Phone: + 49 (0) 40 8998-8322
>



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