[CP2K-user] [CP2K:16448] energy minimisation for SCF convergence

Jonas Rutgers jonasrutgers.jr at gmail.com
Tue Jan 11 14:38:45 UTC 2022


During the convergence of the SCF of my system the energy is not minimized. 
What exactly does CP2K use as convergence criteria and is there a way to 
change this? I want to minimize the energy but as shown in the attachment 
the energy change increases after some steps instead.


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