IR spectra
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rudra-b
IR spectra
is it possible to calculate IR spectra using VASP?
Last edited by rudra-b on Tue Oct 30, 2007 10:05 am, edited 1 time in total.
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IR spectra
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*).
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*).
Last edited by admin on Tue Nov 06, 2007 1:26 pm, edited 1 time in total.