[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210217/8a814736/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gold.inp
Type: chemical/x-gamess-input
Size: 4895 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210217/8a814736/attachment.inp>
More information about the CP2K-user
mailing list