Thanks this answered my question, the responses are much appreciated!
On 9/26/19 10:58 AM, Stefano de Gironcoli wrote: > In the simplest case it is the electrostatic self energy of the > difference between rho_in and rho_out and as such it is an estimate of > the energy error. in more complex cases (magnetic systems, lda+u, ...) > it is modified in the same spirit. > > stefano > > On 26/09/19 16:51, Ben Comer 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 _______________________________________________ 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
