[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



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