My Community

Hi VASP users,
I wnat to know whether RAMAN spectroscopy can be done in VASP. If yes, what changes should be made in INCAR?

Thanks
Shawkat

VASP calculates frequencies via two approaches: 1) static finite differences method IBRION=5-8
Cf. discussions in forum http://cms.mpi.univie.ac.at/vasp-forum/ ... s=infrared
2) dynamic MD approach via velocity autocorrelation function www.p4vasp.at

Hi sislam,

there is a free code which uses VASP to compute the 'expensive' stuff:

https://github.com/raman-sc/VASP

Try it with a small system first! The intensities agree astonishingly well with experiment!

Cheers,

alex