[gpaw-users] about vdW-DF

[Jens Jørgen Mortensen]

On Mon, 2010-06-14 at 11:10 +0200, Lara Ferrighi
<lara.ferrighi at inano.dk> wrote:
>         > Dear all,
>         >
>         > Maybe you will find that this message is not relevant to
>         GPAW but I don't
>         > know where to post this it.
>         > Recently, It came to my mind that there must be a strange
>         thing with vdW-DF
>         > calculation.
>         >
>         > 1. Toyoda et al, Sur. Sci. 603 2912 (2009) reported that
>         binding energy of
>         > Benzene on Cu(111) and Au(111) are about 0.55eV  (STATE+
>         their own non-local
>         > code)
>         > 3. Wellendorff et all, Top. Catal. 53, 378 (2010) reported
>         that binding
>         > energy of Benzene on Au(111) is 0.42eV (GPAW, Grid-spacing
>         0.20)
>         
>         Hei,
>           I've also been looking at some of these paper and aren't
>         they  
>         considering different absorption sites? I think 1 considers
>         hcp and 3  
>         considers the on-top and hcp should be the most stable as far
>         as I  
>         understood.
>         
>         Best, Lara