[CP2K-user] [CP2K:20111] Re: Dipole correction for solvated slab

[Léon Luntadila Lufungula]

Hi Matt

Thanks for the answer, I also thought a surface dipole correction without 
vacuum did not make sense. 
So is it correct then to ignore enabling the surface dipole correction  
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#CP2K_INPUT.FORCE_EVAL.DFT.SURFACE_DIPOLE_CORRECTION>in 
a fully solvated system or is there some other way to correct for possible 
periodic artefacts?

Kind regards
Léon

On Wednesday 17 April 2024 at 10:05:02 UTC+2 Matt Watkins wrote:

> Applying a dipole correction self consistently in the calculation only 
> makes sense with a vacuum present.
> There are energy correction terms arising from dipoles that can be applied 
> in many situations to account for periodic artifacts.
> Matt
>
> On Monday 15 April 2024 at 09:54:21 UTC+1 Léon Luntadila Lufungula wrote:
>
>> Dear all,
>>
>> I'm looking for an answer to a simple (and probably stupid) question. 
>>
>> I know that you need to set  up a dipole correction when modeling a slab 
>> in vacuum with 3D periodic boundary conditions, but I was wondering if this 
>> is also necessary when the vacuum is filled with solvent molecules? From 
>> what I understand, the dipole correction is performed in the vacuum region 
>> and results in a flat profile of the electrostatic potential plot inside 
>> the vacuum region (apart from the region where the correction is applied) 
>> as you would expect for such a plot in the vacuum region. So a dipole 
>> correction seems incorrect adn ill-defined in a system without vacuum, 
>> however, I have heard from several people that they do apply a dipole 
>> correction even in a solvated system... Perhaps they used a different type 
>> of solvated system where there is still a vacuum region present (i.e., a 
>> vacuum-solvent-slab-solvent-vacuum box)?
>>
>> Kind regards,
>> Léon
>>
>

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