Re: [Spglib-users] Spglib and Octopus

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

What I can guess is
1. lattice translation
2. choice

Togo

On Thu, Aug 17, 2017 at 11:14 PM, Nicolas Tancogne-Dejean
<nic...@mp...> wrote:
> The result of the routine spg_get_symmetry
>
> Nicolas
>
>
> 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



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