Re: [Spglib-users] Spglib and Octopus

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

The result of the routine|**spg_get_symmetry|

|Nicolas|
||*|| <https://atztogo.github.io/spglib/api.html#id5>*


On 08/17/2017 04:12 PM, Atsushi Togo wrote:
> 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
>>
>
>

-- 
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