[Pw_forum] Separating Raman modes

[Zubaer Hossain]

How about decomposing eigenstates into that for the individual atoms and
summing them for each species, since the phonon frequencies are computed
already, and the eigenmodes for each frequency are known. By analyzing these
quantities graphically for each species, optical frequencies of the main
three modes could be detected, I think.

Zubaer
Department of Mechanical Science and Engineering
Univ. of Illinois at Urbana-Champaign, USA

On Tue, Jun 23, 2009 at 11:14 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> Stefano Baroni wrote:
>
> > The method by Mauri and coworkers
> > (whose implementation status in QE is unknown to me)
>
> it is implemented, but only for the "ordinary" phonon
> code (i.e. not for the Gamma-specific one) and only for
> norm-conserving pseudopotentials
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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