[Pw_forum] init_london Error

[Paolo Giannozzi]

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