[Pw_forum] vdW-df functional

[Jonas Baltrusaitis]

yes, that's what I mean. come to think of it I couldn't find in manual any keywords to specify any functional. what's the best source for quantum espresso keywords?

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

thanks

Jonas


--- On Sat, 1/10/09, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:

> From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> Subject: Re: [Pw_forum] vdW-df functional
> To: "Jonas Baltrusaitis" <jasius_1 at yahoo.com>
> Cc: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Saturday, January 10, 2009, 9:00 AM
> On Sat, 10 Jan 2009, Jonas Baltrusaitis wrote:
> 
> JB> What keywords do I use to treat the system vdW-df
> functional?
> 
> do you mean DFT with empirical van-der-waals correction?
> 
> axel.
> 
> JB> 
> JB> thanks
> JB> 
> JB> JOnas Baltrusaitis
> JB> University of Iowa
> JB> 
> JB> 
> JB> 
> JB>       
> JB> _______________________________________________
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> JB> 
> 
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu  
> http://www.cmm.upenn.edu
>    Center for Molecular Modeling   --   University of
> Pennsylvania
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