[QE-users] What Is Estimated SCF Accuracy

[Ben Comer]

Just a quick follow up, the text seems to imply that A7 is used rather than A6. do you know where this is defined in the source code?

On 9/26/19 10:57 AM, Paolo Giannozzi wrote:
If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 (2009)

Paolo

On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <bcomer3 at gatech.edu<mailto:bcomer3 at gatech.edu>> wrote:
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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