[CP2K-user] [CP2K:19272] Re: How do Atoms Move in an Electric Potential

Dev Rana dev.rana3 at gmail.com
Sat Sep 23 16:58:42 UTC 2023

Just bumping this again. Hoping someone could chime in with their 
experience with CP2K and the external potential function and how it is 


On Thursday, September 21, 2023 at 9:45:50 PM UTC-4 Dev Rana wrote:

> Hi All,
> I had a theoretical question regarding the electric potential that is 
> applied in CP2K.
> Let's say that a simulation box has a electric potential gradient applied 
> to it in the +x-direction: electric potential gradient = 2X
> If you have positively charged ions (cations) and negatively charged ions 
> (anions), which direction would they flow in relation to the electric 
> potential gradient within CP2K?
> Do cations flow in the direction of the gradient (+x-direction) or against 
> the gradient (-x-direction)?
> The way that CP2K applies the gradient is 2x, meaning that further away 
> (x=10), the potential is 20 and nearer (x=1) the potential is 2. Wouldn't 
> this imply then that cations flow to the more negative direction (-x 
> direction) and anions flow to the higher potential (+x-direction)?
> Just trying to wrap my head around this. Thanks!

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