[Pw_forum] van der Waals density functional

[Riccardo Sabatini]

Hello,

     the vdw-DF is now implemented, thanks to Prof. de Gironcoli and 
Prof. Thonhauser, Brian Kolb and some work I did. The version now in the 
CVS can calculate the stress, and then yes, cell optimization are 
possible (and very soon gamma-calculation as well).

     Regarding the examples, we already have some examples running and 
ready to be uploaded to the CVS, I believe at the end of this week 
you'll find everything on the server. In the examples there will to a 
small guide too, to introduce how to use this kind of functionals. Last 
point, the vdw-DF2 it's on the way as well, thanks again to Prof. 
Thonhauser and Brian Kolb.

     Riccardo


On 1/13/11 6:48 PM, Jose C. Conesa wrote:
> Hi,
> Is this CVS version able to optimize both atomic positions and unit
> cell? The one I used recenly (J. Phys. Chem. C 114 (2010) 22718) only
> could relax the atomic positions. Another issue is, whether the newer
> 2009 version of the method (called typically vdW-DF2) is being
> implemented as well.
> All the best,
> JCC
>

-- 
Riccardo Sabatini | PhD Student in Consended Matter
Scuola Internazionale di Studi Avanzati (SISSA)
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