vdW-DF is not yet implemented in the DFPT part. we are working on that, stefano - Stefano de Gironcoli - SISSA and DEMOCRITOS
On 07/01/2011 09:45 AM, Paolo Giannozzi wrote: > On Thu, 2011-06-30 at 12:36 -0400, Vikas Varshney wrote: > >> Lets say for my system of interest, I want to use LDA functionals with >> vdw-DF setting (which will modify the wavefunctions) and run an SCF >> calculation on a previously relaxed geometry. Then, I do the phonon >> dispersion calculation (...). In that case, will the calculated >> dynamical matrix include the interactions from vdw forces as well? > only in part, because you will start from vdw-aware wavefunctions, > but you will miss the vdw term in the second derivative of the > exchange-correlation functional. I just heard rumors that this > will be soon implemented, though > > P.
