[CP2K-user] Dipole correction needs more vacuum space above the surface

ASSIDUO Network lenardc... at gmail.com
Wed Feb 17 08:35:48 UTC 2021


Hey everyone. I am trying to perform a geometry optimization of the 
adsorption of CO onto Au (6 layers in total). When I perform the simulation 
without additional dipole correction, the following input file runs fine, 
however, when I include a dipole correction, I get the following error 
message:

"Dipole correction needs more vacuum space above the surface"

I've gone as far as increasing the vacuum space above the surface from 
about 15 A to 45 A, and I still get the error message.

Any help would be appreciated.

Much appreciated,
Lenard
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