[Pw_forum] Van der Waals interaction in PWSCF

[Gabriele Sclauzero]

On 11/05/2010 04:22 AM, Michael Sullivan wrote:
> Okuno-san:
>
> Barone et al. has implemented Grimme's DFT-D by adding london=.true. into the&SYSTEM tag. In my opinion, this has some limitations that Grimme has recently addressed but hasn't been implemented in Espresso yet. He calls it DFT-D3.
>    

Just for the sake of completeness, I think that the version implemented 
in QE is DFT-D2, which should be better than DFT-D. However it would be 
worth to implement the new DFT-D3, if someone is willing.

GS

-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne