[CP2K:1560] cp2k - DFT-D input example ?

[Teodoro Laino]

Dear Thuat,

first let me say that it was Juerg to implement it. I advertise a less 
user friendly way of doing the same thing.. ;-)
(see : regtest-dft-vdw-corr).
Anyway, coming back to your question, you have an example here:
tests/QS/regtest-gpw-1/vdW_PP_GRIMME.inp

and the syntax for ATOMPARM is:
ATOMPARM <ELEMENT> <C6> <VDW_RADII>

but unless you don't want to change defaults, you can avoid to specify it.
Cheers
Teo

Trinh Thanh Thuat wrote:
> Dear all,
>
> It's great that Juerg and Teo include  the dispersion correction [Gimme 
> 2006] into CP2K.
> Do you guys have any example/test case ?. Although, I've read the input 
> manual but still hard to deal with the keyword ATOMPARM NE PAR1 PAR2 ... 
> ( is that atom symbol, disp_c6, wdw_radii  ? ).
> I'm very appreciate for any example or instruction.
>
> Greetings,
>
> Thuat
>
> ---------------------------------------------------------
> Thuat T. Trinh
> PhD student
> Chemical Engineering and Chemistry
> Eindhoven University of Technology
> www.catalysis.nl
> Mobile: + 31 (0)62808 5435
> ----------------------------------------------------------
>
> >
>