[CP2K-user] [CP2K:15681] 2D PBC with non-orthogonal cell

DMITRII Drugov dresear... at gmail.com
Mon Jul 5 11:39:47 UTC 2021

Hi, I did some 2D calculations for E ads on slabs, for this 2D geometry you
need to use Poison Analytic. Wavelets is only for non-periodic system. You
also need to consider enough vacuum in your non periodic direction.


On Mon, Jul 5, 2021, 7:30 PM Ondrej Krejci <gondoli... at gmail.com>

> Dear CP2K users and developers,
> I am trying to calculate systems with only 2D periodic boundary
> conditions, because of necessity to apply electric field. As I've found out
> from attempts of my predecessors, one of the way how to do it, is to use
> "wavelet" poisson solver with periodic "XZ" conditions. Unfortunately, I've
> found out, that this seem to work only for orthogonal cells. When I am
> using the "wavelet" with non-orthogonal cells, I get completely non-sense
> geometries during optimisation. I attach a difference between standard
> periodic and wavelet run (input files, output file and output geometries).
> Please is there some way around it? - 2D periodic boundary conditions with
> non-orthogonal cell?
> If not - what kind of setup/keywords are available for running kind big
> systems (2000 atoms). I am trying to run the orthogonal cell at the moment,
> however it seems that with the similar setup I am limited to ~ 5000 cores
> and also restart with usage of wfn files crushes.
> Thank you very much for your answer!
> Kind regards,
> Ondrej
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