GRIMME and parameters

[Daniele Passerone]

Thank you Juerg. Is there some special way to change the parameters in
the Grimme case?
Thanks again,
Daniele


On Dec 8, 2:42 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi Daniele
>
> > Dear developers
>
> > The DFT-D functional[GRIMME 2006] is implemented in the code. The
> > example in the regtests refers to the PBE functional. The paper by
> > Grimme explains that in principle one could (upon reparametrization of
> > the functional) use the pairwise correction terms in connection with
> > any functional, and for any element of the periodic table. Eventually,
> > the paper seems to refer mostly on PBE and on atoms up to Xe.
>
> > So I have two questions:
>
> > 1) can I use GRIMME with other functionals in cp2k?
>
> Yes, the default scaling parameters for some functionals from the
> Grimme Paper are applied. You can always use your own parameter by
> specifying the value in the input. Check the output if the value
> used is what you expected.
>
>
>
> > 2) What does it happen if I include elements that are not present in
> > the paper [for example, a hydrocarbon on Gold]?
>
> The code should stop if there are no default values and you are not
> defining any values in the input. I just checked and it seems that
> instead of stopping the code proceeds with wrong parameters.
> We will fix this as soon as possible.
> For your problem I suggest that you pick some reasonable values for
> Au and set them through the input. Of course in the next step
> you should check that those values work as expected.
>
> regards
>
> Juerg
>
> > Thank you in advance,
>
> > Daniele Passerone