[CP2K-user] [CP2K:21356] Re: Performing constant potential simulation

[Guozhen Zhang]

Hi Xuan,

Does &EXTERNAL_POTENTIAL work in an AIMD simulation? 

Best,

Guozhen

On Tuesday, December 24, 2024 at 6:04:56 PM UTC+8 xuan Garrett wrote:

> Dear cp2k,
>
> Have a fine Day!
>
> Here, I come to attempt to understand whether the current standard CP2K 
> code can support the simulation of constant potential with electric effect 
> like in this article: *J.  Phys. Chem. C* 2020, 124, 27, 14581–14591. 
>
> That, using the planar capacitor model under electric field, and with the 
> calculation of potential of zero charge U_PZC. I have learned that this 
> method is for electron neutral system (means CHARGE 0). 
>
> Here is the attached .inp file for illustration.  After my checking from 
> the cp2k tutorial about the using of &EXTERNAL_POTENTIAL section for 
> applying the electric field by Matt. 
>
> Best regards,
> Xuan
>

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