Dear all, is it possible to choose a specific vibrational mode or energy range for IR-spectra calculation in GPAW? Gratefully, Ph.D. Vladislav Ivanistsev -------------- next part -------------- An HTML attachment was scrubbed... URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20121103/73e3a8b3/attachment.html