[CP2K-user] [CP2K:21387] Re: Performing constant potential simulation

[xuan Garrett]

It works. But the hartree potential should be careful. Hartree potential
does not include the external part.

Guozhen Zhang <histhinking at gmail.com>于2025年4月10日 周四20:54写道：

> 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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