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.
CaO2.in
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