[Pw_forum] frequencies using finite differences instead of perturbation theory?
Martin Andersson
ma at nano.ku.dk
Mon Jan 17 14:06:37 CET 2011
Hi,
I am looking into the effects of empirical dispersion, and as far as I
can see from the phonon output file, the effect from dispersion isn't
included when the frequencies are calculated using ph.x. Is there a way
to use finite differences in the QE suite as opposed to perturbation
theory in order to get frequencies with empirical dispersion included?
Cheers,
Martin Andersson
University of Copenhagen
More information about the users
mailing list