Surface dipole correction and k-point sampling

[Bibiana Turkcan]

Dear cp2k-users,

I am trying to run a geometry optimization on a metal surface using multiple k-points (4x4x1 Monkhorst-Pack grid) and a surface dipole correction in the direction perpendicular to the surface (using the DFT%SURFACE_DIPOLE_CORRECTION and SURF_DIP_DIR keywords). However, when doing so, the following error message appears:

' Dipole correction needs more vacuum space above the surface'

Adding more vacuum (increasing from about 38 A to about 63 A), as suggested by the error message, does not solve the issue, but removing the surface dipole correction does.

I am therefore wondering if the surface dipole correction is indeed incompatible with a calculation sampling at more than the gamma-point, as DFT calculations with multiple k-points are fairly new to cp2k. Combining the surface dipole correction with only gamma-point sampling doesn't yield any problems. Is there a workaround for this problem?

The input files have been attached below.

Many thanks,

Bibiana Turkcan

[Bibiana Turkcan]

My excuses, I added the wrong structure.xyz input file. Here is the right input file.

Op dinsdag 17 oktober 2023 om 15:12:48 UTC+2 schreef Bibiana Turkcan: