[QE-users] What Is Estimated SCF Accuracy
Ben Comer
bcomer3 at gatech.edu
Thu Sep 26 16:51:42 CEST 2019
Hello,
I'm trying to understand what exactly estimated SCF accuracy is. Does
anyone know where I can find a formal definition of what it is and how
it is being calculated? The structure of the output file implies that it
is related to the Harris-Foulkes and the total energy, but it is clearly
not the trivial difference between these two quantities.
Thanks in advance,
Ben Comer
Georgia Tech
More information about the users
mailing list