[Pw_forum] BiFeO3 problem

[Paolo Giannozzi]

On Aug 2, 2007, at 5:49 , fenghongjian wrote:

> I'm trying to calculate the electronic properties of rhombohedral
> BiFeO3 under R3C symmetry group. The wychoff position

Wyckoff? these notes may be useful:
    http://www.vlab.msi.umn.edu/events/download/tutorial_wyckoff.pdf
In crystallography books, atomic positions are typically given in
crystal axis, but these may not be the same axis as those used
by Q-E. The latter are described in detail in the INPUT_PW file.
(anybody willing to convert crystal axis of Q-E to those used by
the Wyckoff book is encouraged: a single routine, flib/latgen.f90,
needs to be modified)

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy