On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <[email protected]> wrote:
> 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? > Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90 Paolo > 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 <[email protected]> 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 [email protected] >> 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 > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > 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
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