Re: [Spglib-users] Spglib and Octopus

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

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