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 <bcom...@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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
