[QE-users] Query regarding Brilloin zone after constructing supercell

[Pooja Vyas]

Dear users,
Attached here are my input files. CaO1.in is an input file for CaO which
has FCC structure and in Xcrysden it shows octahedron Brillouin zone. I
opened CaO1.in in Xcrysden, gave a translational asymmetric unit, and gave
repetition of 2*2*2, So I got 64 atomic positions in my .xsf file. I copied
those positions and in the CaO2.in file for which I've kept ibrav=0 and
cell parameters 2 2 2. When I open the CaO2.in file in Xcrysden, and try to
watch brillouin zone, it shows me a cube which is not true for FCC CaO
structure. The reason for choosing ibrav=0 is because I want to do scf
calculation using the 64 atomic positions and if I try to do it with
ibrav=2, it shows me errors due to atoms overlap.
Can anyone suggest how I can create a supercell, and run an scf calculation
for it, provided the Brillouin zone remains octahedron. Is it ibrav=0
that's causing the change of brillouin zone from octahedron to cube?
What should I choose for ibrav for my supercell? I want to run scf
calculation avoiding this atom overlap error, keeping the octahedron
brillouin zone intact after creating the supercell.
Any kind of help is appreciated.
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