<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><div data-crea="font-wrapper" style="font-family: Tahoma, sans-serif; font-size: 16px; direction: ltr"><div><div><div data-crea="font-wrapper" style="font-family: Tahoma, sans-serif;font-size: 16px;direction: ltr"><div style="font-family: Tahoma;font-size: 16px"></div>درود وقتتون بخیر این ایمیلی که ارسال شد مربوط به سوالی بود که از سایت کوانتوم اسپرسو پرسیده بودم ولی من متوجه پاسخش نشدم<br><br><div></div><br><br><div data-anchor="reply-title">On Wed, Jun 10, 2026 at 10:33, pboulet <pascal.boulet@univ-amu.fr> wrote:</div><blockquote><div aria-label="message body"><div style="overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space">Hello,<div><br></div><div>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.</div><div><br></div><div>HTH,</div><div>Pascal</div><div><br><div><br><blockquote type="cite"><div>Le 9 juin 2026 à 20:06, Maral Zamani via users <users@lists.quantum-espresso.org> a écrit :</div><br><div>
<div><div style="border: solid #a1c2ff 1px;text-align: center"><p style="line-height: 1.4;background: #eee;padding: 10px">
<span style="font-size: 0.875rem;color: #272424">Ce mail provient de l'extérieur, restons vigilants</span>
</p></div><div data-crea="font-wrapper" style="font-family: Tahoma, sans-serif;font-size: 16px;direction: ltr">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?</div></div>
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<div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="font-family: Baskerville;font-size: 18px;font-style: normal;font-variant-caps: normal;font-weight: normal;letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div dir="auto" style="caret-color: rgb(0, 0, 0);color: rgb(0, 0, 0);letter-spacing: normal;text-align: start;text-indent: 0px;text-transform: none;white-space: normal;word-spacing: 0px;-webkit-text-stroke-width: 0px;text-decoration: none;overflow-wrap: break-word;-webkit-nbsp-mode: space;line-break: after-white-space"><div><font face="Brush Script MT" size="4">Pascal BOULET</font></div><div><span style='font-size: 21px;font-family: "Lucida Handwriting"'>—</span></div><div><em style="color: rgb(34, 187, 234);font-family: verdana;font-size: 11px;line-height: 22px">Professor in computational materials chemistry</em></div><div><div style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif;font-size: 15px;line-height: 22px"><span style="font-size: 11px;font-family: verdana">University of Aix-Marseille – IM2NP –</span><span style="font-size: 11px;font-family: verdana"> Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div><font face="Verdana"><span style="font-style: normal;font-size: 11px"><font><span style="line-height: 22px">Email : </span></font><font color="#22bbea"><span style="line-height: 20px"><a href="mailto:pascal.boulet@univ-amu.fr" target="_blank" tabindex="-1" rel="external" class="external">pascal.boulet@univ-amu.fr</a></span></font></span></font></div></div></div></div></div></div></div></div></div></div></div>
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