[CP2K:1344] Genpot Units
teodor... at gmail.com
Tue Sep 16 18:21:39 CEST 2008
have a look at:
specifically at the keyword: VALUES.
I will repeat the content of what you can find on the web:
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.
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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