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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090623/b2f54fbb/attachment.htm
