Coming up with initial SCF guesses
jrd... at pitt.edu
Tue Aug 14 00:29:00 CEST 2018
I was reading the documentation, and noticed that there are a variety of
methods that can be used to come up with the initial density matrix for the
SCF optimization. Is there a writeup anywhere (not necessarily specific to
CP2K) that discusses the pro's and con's of the various methods? In
particular, I'm interested in being able to apply the right guess method to
the right system, to more-efficiently use CP2K.
Also, I have another question: is the SCF_GUESS keyword applied only to the
very first SCF step in the very first geometry optimization, or is it
applied to the first SCF step in every geometry optimization step?
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