Re: [Spglib-users] Spglib and Octopus

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

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
>



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