[QE-users] What Is Estimated SCF Accuracy

[Paolo Giannozzi]

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> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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