[CP2K:2809] Re: Applying electric field

Teodoro Laino teodor... at gmail.com
Thu Aug 19 15:32:29 CEST 2010


to make it more clear: with EXTERNAL_POTENTIAL you specify a potential 
V(x,y,z) which provide an energy term E defined
as : E = \int \rho(x,y,z) V(x,y,z) dx dy dz

where \rho is the total density.
this should put you in the condition to proceed with your dimensional 
analysis.

Teo

aarondesk wrote:
> Therein lies my confusion. Electrical fields are in units of V/angs
> (or V/m), while eV/angs are units of force. What is the connection
> between the two? Does EXTERNAL_POTENTIAL apply a real electrical
> field, or simply an force on the atomic nuclei?
>
> Thank you.
>
>   




More information about the CP2K-user mailing list