[QE-users] (no subject)

[Lorenzo Paulatto]

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 <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
>     —
>     /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>
>
>
> _______________________________________________________________________________
> 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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-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
people.impmc.fr/lpaulatto <http://people.impmc.fr/lpaulatto/> - 
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