[gpaw-users] On the calculation of van der Waal interactions

[Marcin Dulak]

Hi,

On 07/15/2014 02:26 PM, leonardo espinosa wrote:
> Dear GPAW users,
>
> I'm trying to include the van der Waals forces in a geometrical 
> optimization with gpaw (v. 0.10.0) but I'm having some issues 
> depending of the used approach:
>
> 1.  Using the Tkachenko & Scheffler method (TS09): It seems to work OK 
> in some "normal" systems (those that include C, N, O, H or other 
> organic atom), however the inclusion of noble metals such us gold or 
> silver in the calculation produces the next error messages:
>  "KeyError: 'Ag' (or 'Au')
>   File "/appl/nano/ase/3.8.1/lib/python/ase/optimize/optimize.py", 
> line 114, in run
>     alpha_a[a], C6eff_a[a] = self.vdWDB_alphaC6[atom.symbol]"
as far as i can see Au is there: 
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/vdwcorrection.py
Please scan the literature -  maybe data for Ag is also available? In 
this case we can include it in ASE trunk.
>
> It seems that somebody had the same question a couple of years ago: 
> https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2012-May/001436.html
> But the solution to the problem was the inclusion of Rn setups. In my 
> case this does not solve my problem.
>
> 2. Using the vdW-DF and BEEF-vdW methods: It seems that by defining 
> xc='vdW-DF' or xc='BEEF-vdW' is not the way to use these methods. In 
> both cases the error message seems to point the "/gpaw/xc/vdw.py" in 
> the line 788 (among other lines).
> Testing on some organic systems (adenine or cytosine) it seems to 
> work, but during the run, the input does not read the generated setups 
> for the atoms, even by adding the lines:
> from gpaw import setup_paths
> setup_paths.insert(0, '.')
please do not generate any setups. The vdW-DF and BEEF-vdW should work 
out-of-the-box with standard GPAW setups.
Please provide an example failing script.

Best regards,

Marcin
>
> Any help or hint about how to use these corrections, in particular the 
> TS09, on metal/organic systems will be more than welcome.
>
> Best regards and thanks in advance,
>
> leo
>
> ---
> Leonardo A. Espinosa L.
> Postdoctoral Researcher,
> Aalto University,
> Espoo, Finland.
> http://goo.gl/WjBIXv <http://yonk.is/gI3>
>
>
>
>
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