[gpaw-users] about vdW-DF

[Duy Le]

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)
2. Berland et al, PRB 80 155431 (2009) reported that binding energy of
Benzene on Cu(111) is about 0.55eV  (Dacapo, + 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)
4. I calculated binding energy of Benzene/Cu(111) and I got about 0.48eV
 (Gpaw, grid-spacing 0.16)

Experimentally, binding energy of Benzene on Cu(111) and Au(111) are very
close and they are about 0.6eV

They are all non-self consistent vdW-DF. The only difference is that 1 & 2
were not from GPAW while 3 & 4 were from GPAW.

The difference in binding energies make me really nervous. I have impression
that either GPAW or other codes must not correct. Maybe I am wrong.

If anyone has any comment on this, I really appreciate.

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"
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