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

Ondrej Krejci gondoli... at gmail.com
Mon Jul 5 15:01:17 UTC 2021

Dear Dmitrii!

Thank you a lot for your reply! I'm going to test it immediately. I 
normally use 5 Angstrom of Vacuum in every edge, that is not periodic. Is 
there some big reason to put there more vacuum?

On Monday, 5 July 2021 at 14:40:01 UTC+3 dre... at gmail.com wrote:

> 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.
> Regards,
> Dmitrii
> On Mon, Jul 5, 2021, 7:30 PM Ondrej Krejci <gond... at gmail.com> wrote:
>> 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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