IR spectra
Posted: Tue Oct 30, 2007 10:05 am
is it possible to calculate IR spectra using VASP?
you can get the vibration frequencies by setting IBRION=5 (and choosing the modes you are interested in by setting "selective dynamics" and the respective relaxation modes in POSCAR)
the intensities of the modes are not obtained automatically by vasp, but you can calculate them using the dipole approximation (see e.g. P.Giannozzi and S. Baroni, J.Chem. Phys. 100 , 8537 (1994)), using the effective charge tensors calculated with vasp (have a look at the Berry Phases chapter in the manual how to obtain Z*).