[CP2K-user] [CP2K:19372] 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

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