[CP2K-user] [CP2K:19179] 2D Ewald summation in CP2K

[Vyacheslav Bryantsev]

Thank you, Jürg!


On Saturday, August 5, 2023 at 10:05:29 AM UTC-4 Jürg Hutter wrote:

> Hi
>
> 2D Poisson solvers are available. You need to specify PERIODIC XY in the 
> &CELL and &POISSON
> sections. Valid options for POISSON_SOLVER are then
>
> ANALYTIC
> MT
> WAVELET (but only for XZ periodic)
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Vyacheslav Bryantsev <vyacheslav... at gmail.com>
> Sent: Friday, August 4, 2023 8:52 PM
> To: cp2k
> Subject: [CP2K:19177] 2D Ewald summation in CP2K
>
> Dear CP2K Developers and Users,
>
> I am writing to check if the 2D Ewald summation is available in CP2K.
>
> This would be a preferred methods for a liquid system with ions (or 
> completely ionic melt) that my develop a significant curvature at the 
> liquid-vacuum interface. If this happens, the approach to correct for the 
> surface dipole using SURFACE_DIPOLE_CORRECTION may break down.
>
> If 2D Ewald in CP2K is available, any example of the input block for 
> running AIMD will be highly appreciated.
>
> Thank you,
> Slava
>
> Vyacheslav Bryantsev
> Oak Ridge National Laboratory
>
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