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. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
