Is it possible to set charge on a specific atom in a system?

Florian Schiffmann flosch... at
Fri Feb 13 20:46:15 UTC 2015


I guess you are doing DFT simulations. However I am not quite sure what you 
attempt without more information. The only thing I can imagine you acually 
want to do is to run the system with a broken symmetry guess which can be 
acchieved with the BS section in the kinds section. 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list