Re: [Spglib-users] Spglib and Octopus

[Nicolas Tancogne-D. <nic...@mp...>]

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