On Wed, Jun 10, 2026 at 10:33, pboulet <[email protected]> wrote:Hello, It might be because the Hartree-Fock exchange at one point in space depends on the density at all other points in space (non-local operator). So, as I understood, and strictly speaking, to get a valid density with HF or hybrid functionals, one needs to run a full SCF. Maybe (needs to be checked) QE is internally preventing NSCF with hybrids for that reason. HTH, Pascal Le 9 juin 2026 à 20:06, Maral Zamani via users <[email protected]> a écrit : Ce mail provient de l'extérieur, restons vigilants Why can't an NSCF calculation be run with more k-points or a different k-point mesh than the SCF calculation in HSE functional? _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users Pascal BOULET — Professor in computational materials chemistry University of Aix-Marseille – IM2NP – Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Email : [email protected] (mailto:[email protected])
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
