[QE-users] Crystallographic group determination

[Ankit Sharma]

Hi,
Thank you very much for the reply Dr. Conesa.
As a follow up question, is it a convention to represent the symmetry of
the primitive unit cell as that of the conventional cell because by looking
at the crystal structure of the primitive unit cell for the above mentioned
system i.e Gallium Oxide, it appears to be triclinic and hence the P1
symmetry.

Thank You,
Ankit Sharma
University at Buffalo

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On Sun, Mar 31, 2019 at 12:55 PM Ankit Sharma <ankitub31 at gmail.com> wrote:

> Hi,
> I am working with Gallium Oxide which has a 20 atom conventional cell with
> the space group of *C2/m *and a 10 atom primitive cell with space group
> of *P1 *(materials project):
> https://materialsproject.org/materials/mp-886/#.
>
> When I run scf calculations on conventional cell the output clearly states
> as *C2/m *symmetry, but for the primitive cell too, the output is again
> *C2/m*.
> I am unable to figure out the reason for it. Am I missing something? Any
> help in this regard will be greatly appreciated. Attached is the cif file
> from the materials project for reference for both the conventional and the
> primitive unit cells and the input and output files for the fake run to
> determine the symmetry.
>
> Thank You,
> Ankit Sharma
> University at Buffalo
>
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