[CP2K:2743] units in GENPOT section

Noam Bernstein no... at bollweevil.gdbg.org
Wed Jun 2 17:34:25 CEST 2010


On Wed, Jun 2, 2010 at 11:27 AM, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Noam,
>
> cp2k_internal units are atomic units.
>
> That functional form is extremely flexible: basically you can use it in the
> way you like it more (even device your personal correction potential).
> Just for your information, in CP2K it is available Grimme as a correction in
> the  XC section (in this case you don't have to worry about parameters since
> they are already coded).

Thanks Teo.  I take it you mean this section:
  Section path: CP2K_INPUT / ATOM / METHOD / XC / VDW_POTENTIAL
So the examples in ./QS/regtest-gpw-1/vdW_PP_GRIMME_p2.inp are physically
reasonable?  I.e. if I just turn on the potential will it use
parameters from the
Grimme papers?

       Noam



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