[Pw_forum] BiFeO3 problem

[Paolo Giannozzi]

On Aug 3, 2007, at 10:15 , Xunlei Ding wrote:

> Another question is: whether R3c symmetry is included in PWSCF,
> or whether "c" can be recognized by PWSCF.

ALL point symmetries that are relevant for periodic systems
are included in PWscf. PWscf may not be able to recognize
a given point group and to assign the correct label, but this
has no effect on the final results. PWscf will find all point
symmetries that are there. If it doesn't find them, it is
because they are not there.

BiFeO3 should have the same structure as LiNbO3:
http://cst-www.nrl.navy.mil/lattice/struk/LiNbO3f.html

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy