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
