[CP2K-user] [CP2K:22423] Re: Martyna-Tuckerman 2D Poisson solver: Non-flat Hartree potential artifact at box boundaries

[Samira]

Hello,

For clarification I performed these calculation using CP2K 2026.2.

Best,
Samira
On Saturday, September 5, 2026 at 11:14:28 AM UTC+1 Samira wrote:

> Hello,
>
> I am using the Martyna-Tuckerman (MT) 2D Poisson solver for a ZnO slab 
> model. With a vacuum buffer of approximately 25 Å or larger, I observe a 
> flat region in the 2D-averaged Hartree potential along the non-periodic Z
> -direction.
>
> However, right at the very edge of the simulation box, a non-flat artifact 
> appears, which consistently matches the number of layers in the slab. I 
> have tried varying the CUTOFF, REL_CUTOFF, box size, dipole correction, 
> and MT REL_CUTOFF, but this behavior persists.
>
> Could you please advise if there is a way to fix this boundary artifact 
> (still using MT P solver), and whether this artifact affects the calculated 
> electronic properties of the slab? I have attached some of the graphs in 
> this mail.
>
> Thank you for your guidance.
>
> Best regards,
>
> Samira[image: 10layer.png][image: 5Layer.png]
>

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