[CP2K-user] SCF convergence criterion options

Matthew Okenyi matthew... at gmail.com
Fri Feb 15 17:26:04 UTC 2019


I've seen that the default way to indicate when an SCF calculation with 
Quickstep should be considered converged is by specifying a value of 
FORCE_EVAL%DFT%SCF%EPS_SCF, which I believe is related to the change in the 
density between SCF iterations. Is it possible to use different criteria 
such as the change in energy, or maximum change in atomic force?

Best wishes,
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