Dear Sun (please provide your affiliation). IR spectra can be obtained from the Born effective charges which are calculated by the phonon code. SB
On Oct 5, 2009, at 3:44 AM, shoutian sun wrote: > Dear all, > > I want to calculate IR spectra(without external electronic field), > should I have to set: tefield = .TRUE. ? > Or could anyone tell me how to use cp.x to calculate IR? And which > paprameters should I have to > care about? > > Thank you in advance, > SUN ST > > > > ????????????????? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091005/3f40c059/attachment.htm
