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<p>Hello Maral,</p>
<p>this is not ChatGPT yet don't be afraid to ask if the answer was
not clear.</p>
<p>What Pascal is saying is that, HSE and the Fock potential in
general, is not a density functional, i.e. you cannot obtain the
potential and the wavefunction from the charge density alone. </p>
<p>In particular, in QE, the Fock term at k is obtained from a sum
over a grid of k+q points. It is k-point dependent, so you cannot
easily get any more k-points from the final result. Which means
that you have to do it self-consistently.</p>
<p>Anyway, the ways to get bands with hybrid functional is to use
Wannier interpolation (PP/example/W90_open_grid_example), Fourier
interpolation (PP/examples/exx_interpolated_bands_example/), SCf
bands (PP/examples/exx_scf_bands_example).</p>
<p>Kind regards</p>
<br>
<div class="moz-cite-prefix">On 6/12/26 22:31, Maral Zamani via
users wrote:<br>
</div>
<blockquote type="cite"
cite="mid:5f83c44f8b0b7e616f0848612fe5cc6e@mail.znu.ac.ir">
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<div data-crea="font-wrapper"
style="font-family: Tahoma, sans-serif;font-size: 16px;direction: ltr">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>
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<br>
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<div data-anchor="reply-title">On Wed, Jun 10, 2026 at
10:33, pboulet <a class="moz-txt-link-rfc2396E" href="mailto:pascal.boulet@univ-amu.fr"><pascal.boulet@univ-amu.fr></a> wrote:</div>
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<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
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a> a
écrit :</div>
<br>
<div>
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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><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>
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<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 moz-txt-link-freetext" moz-do-not-send="true">pascal.boulet@univ-amu.fr</a></span></font></span></font></div>
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<pre wrap="" class="moz-quote-pre">_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://people.impmc.fr/lpaulatto/">people.impmc.fr/lpaulatto</a>
- <a href="https://anharmonic.github.io/">anharmonic.github.io</a><br>
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