[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



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