[QE-users] Crystallographic group determination

Ankit Sharma ankitub31 at gmail.com
Sun Mar 31 18:55:14 CEST 2019


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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