On Mon, 2015-02-02 at 09:55 +0100, Antoine JAY wrote: > I have calculated a lot of Raman Spectra with QE which give very accurated > results.
good to know > But when I try to calculate Raman intensities with the eigenvectors > obtained after ASR (crystals) results aren't that accurate. The ASR do not > change my Raman frequencies, give 0 acoustic frequencies and change a bit > eigenvectors as expected. this doesn't sound right to me: why should Raman intensities change a lot if eigenvectors don't? By the way, try asr='simple' before trying other more sophisticated forms of ASR. Paolo > Question: Why do I have to take eigenvectors which are calculated BEFORE > the ASR in the calcul of the intensity ? > (Equ.2 in Lazzeri, Mauri, PRL 90036401-1(2003)) > > Thanks a lot > > Antoine JAY > Doctorant (PhD student) > Laboratoire des Solides Irradiés > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
