Hello Maral,
this is not ChatGPT yet don't be afraid to ask if the answer was not clear.
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.
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.
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).
Kind regards
On 6/12/26 22:31, Maral Zamani via users wrote:
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?
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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 : [email protected] <mailto:[email protected]>
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IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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