[CP2K-user] [CP2K:20225] Wavelet poisson solver for non-periodic system with xTB

[Jürg Hutter]

Hi

default for xTB non-periodic systems is to use direct summation of Coulomb terms.
In this case no Poisson solver is used.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of bmk <bas.kreupeling at gmail.com>
Sent: Wednesday, May 22, 2024 10:27 AM
To: cp2k
Subject: [CP2K:20225] Wavelet poisson solver for non-periodic system with xTB

Dear CP2K users/developers,

I want to simulate a non-periodic system using GFN-xTB.

>From experience I know that using a wavelet solver works for simulating systems with cluster boundary conditions using DFT, and therefor that's what I used. The simulation doesn't crash and runs just fine, however, when I search through the regtests I can't find an example which combines XTB and POISSON_SOLVER WAVELET.

Is combing XTB with POISSON_SOLVER WAVELET correct and/or the best way to do this, or should I change my input and reperform my simulations?

Thanks!

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