[Pw_forum] vdW-df functional

[Paolo Giannozzi]

On Jan 10, 2009, at 22:00 , Jonas Baltrusaitis wrote:

> yes, that's what I mean.

empirical vdW corrections used to be implemented in some version
of FPMD once upon a time, but they have slowly faded away into
oblivion, I think. The code is apparently still there (see
espresso/CPV/vanderwaals.f90), and it shouldn't be difficult to put
it back to work, though. More recently, somebody claimed that he
was interested in implementing it, but I never heard any news since
one year or so.

True (nonlocal) vdW is a hot topic; there is some very preliminary
implementation, I just heard at a conference an algorithmic improvement
that may open the way to serious calculations, there is a lot of  
interest
in its implementation, but it is not going to materialize very soon

>  what's the best source for quantum espresso keywords?

for functionals? espresso/Modules/functionals.f90

> do you by any chance know if pwgui can import coordinates from .cif?

from where? :-)

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