[QE-users] pw.x input - symmetry data, ibrav

[Fnukal Frantisek]

Dear Quantum ESPRESSO users,

I've been looking at the ways how pw.x can accept data regarding symmetry. I usually work with .cif files, where I specify the space group. Pw.x allows to specify the space group as well, however I would like to understand how the "ibrav" specifier works. Do I understand it correctly that if, for example, I set "ibrav = 2" (corresponds to FCC), then pw.x will take into account additional atoms simply acknowledging that the FCC cell contains 4 lattice points? In other words, does it behave the same as if the space group was "F 1"?

Thank you for any answers/recommendations

Best regards, F.Fňukal

UCT Prague
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