geometry optimization of Na slab
mattwa... at gmail.com
Wed Jul 12 20:21:04 UTC 2017
Not quite sure.
Maybe try deleting all of your GEO_OPT section (i.e. going back to the
defaults) and see if that works better?
On Wednesday, July 12, 2017 at 4:55:12 PM UTC+2, Hongliu wrote:
> Dear CP2Ker:
> I was studying the binding energy of a Na atom to a Na slab. I tried first
> to optimize the structure. When I used the attached input file the
> structure of the system changed only very slightly, even if I put the last
> Na atom to a unrealistic position. I am not sure what goes wrong with my
> files. Please help me out. Thanks!
> BTW, I am using version 2.6.1.
> Best wishes,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user