[Spglib-users] Spglib and Octopus

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

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
%