[CP2K-user] [CP2K:19373] Re: Surface dipole correction and k-point sampling

[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:

> 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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