[CP2K:1344] Genpot Units

Laino Teodoro teodor... at gmail.com
Tue Sep 16 18:21:39 CEST 2008


Carlos,

have a look at:

http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~MM~FORCEFIELD~NONBONDED~GENPOT.html

specifically at the keyword: VALUES.

I will repeat the content of what you can find on the web:

VALUES
Defines the values of parameter of the functional form
This required keyword expects a list of reals, and may repeat.  
Default unit: [internal_cp2k].

this means that you can specify your preference unit of measure for  
the value of the parameters.
It's not hardcoded. and if you don't provide them.. well the standard  
is internal_cp2k which is atomic units.

Teo

On 16 Sep 2008, at 17:38, carlos wrote:

>
> If I am using the genpot facility of cp2k to input a new  potential
> form within the input deck, what are the units of the parameters? For
> example, if I have a potential with a term  a*cos(theta) that is input
> via genpot, should the parameter value "a" listed in the input be eV,
> atomic units, Joules...what?
> >




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