[CP2K-user] [CP2K:15688] 2D PBC with non-orthogonal cell

[DMITRII Drugov]

Hi, I am not too sure about details but people suggest to use vacuum size
twice longer or more than any other dimension.

Check this paper if you want to do charge surface simulation PHYSICAL
REVIEW B 73, 115407 2006


On Tue, Jul 6, 2021 at 1:01 AM Ondrej Krejci <gondoli... at gmail.com>
wrote:

> 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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