[QE-users] (no subject)

[pboulet]

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 <users at lists.quantum-espresso.org> 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?
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Pascal BOULET
—
Professor in computational materials chemistry
University of Aix-Marseille – IM2NP – Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
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