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
Ga2O3_conventional.cif
Description: Binary data
Ga2O3_mp-886_primitive.cif
Description: Binary data
Ga2O3.scf.in
Description: Binary data
Ga2O3.scf.out
Description: Binary data
Ga2O3conv.scf.in
Description: Binary data
Ga2O3conv.scf.out
Description: Binary data
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
