[CP2K-user] [CP2K:19177] 2D Ewald summation in CP2K

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vyacheslav Bryantsev <vyacheslav.bryantsev 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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