[CP2K:2744] units in GENPOT section

[Teodoro Laino]

Refer to this section for possible defaults values and tuning parameters:

http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html

Teo

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?
>
>        Noam
>
>