Hi, I have calculated a lot of Raman Spectra with QE which give very accurated results.
But when I try to calculate Raman intensities whith 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. 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
