Hi,
I'm not sure to understand your question, but if what you mean is that
the primitive cell of Ga2O3 has all angles different from 90º, this is
the normal situation for any monoclinic centered lattice. In fact there
is still symmetry there; you will see that two of the primitive unit
cell
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
Hi,
The primitive cell has always the same symmetry as the conventional one.
You may specify all the atoms in the primitive cell, and give all cell
dimensions and angles, as if the cell were of P1 symmetry; but the
program will cleverly find out the correct space group.
JC Conesa
El
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
