[CP2K:2744] units in GENPOT section
teodor... at gmail.com
Wed Jun 2 15:38:58 UTC 2010
Refer to this section for possible defaults values and tuning parameters:
Noam Bernstein wrote:
> 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?
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