geometry optimization of Na slab

Matt W mattwa... at
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,
> Hongliu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list