درود وقتتون بخیر این ایمیلی که ارسال شد مربوط به سوالی بود که از سایت کوانتوم اسپرسو پرسیده بودم ولی من متوجه پاسخش نشدم 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
