units of POTIM for a vibrational calc.
Posted: Thu Jun 29, 2006 6:26 pm
For a vibration freq. calc.(IBRION=5) POTIM is required to set the displacement size, right? What are the units on POTIM?
For an O2 or an H2 species if I relaxed all the degrees of freedom through POSCAR I should still be getting one real freq. corresponding to the true vibrational mode and the other 5 modes should be 0 I assume?
For an O2 or an H2 species if I relaxed all the degrees of freedom through POSCAR I should still be getting one real freq. corresponding to the true vibrational mode and the other 5 modes should be 0 I assume?