[CP2K-user] [CP2K:22421] Martyna-Tuckerman 2D Poisson solver: Non-flat Hartree potential artifact at box boundaries

[Samira]

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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