[QE-users] (no subject)

[maral.zamani at znu.ac.ir]

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 <pascal.boulet at univ-amu.fr> 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 <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
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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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