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 <[email protected]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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
