[QE-users] Calculation of optical matrix elements with DFT+U
Banhi Chatterjee
banhi.chatterjee at uni-due.de
Fri Jul 24 10:56:35 CEST 2026
Dear all,
I am working with an anti-ferromagnetic compound MnPS3 using DFT+SOC+U.
I intend to calculate the valley polarization at the K+, and K- both in
presence and absence of SOC. As a start I try to do the bands.x
calculation with lp= .true. after running the scf and nscf for the DFT+U
and DFT+U+SOC calculation.
Already at this stage I get "write_p_avg not working with LDA+U".
How can we calculate the optical matrix elements for PBEsol+U /
PBEsol+U+SOC such that then I can use the Px, Py, Pz explicitly for
calculating the circular polarization at the K+ and K- points.
How legal is it to comment out the IF statement in the write_p_avg to
stop if it is LDA+U and continue the calculation with lp=true for the
DFT+U wavefunctions although the QE implementation of calculating these
matrix elements do not include the Hubbard correction.
Thank you very much for your reply and further suggestions to acheive
this.
Regards
Banhi
---
Dr. Banhi Chatterjee
Post doctoral researcher
On 13.06.2026 12:00, users-request at lists.quantum-espresso.org wrote:
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> 1. Re: (no subject) (maral.zamani at znu.ac.ir)
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> 4. Re: (no subject) (Lorenzo Paulatto)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 12 Jun 2026 20:21:50 +0000
> From: maral.zamani at znu.ac.ir
> To: "pboulet" <pascal.boulet at univ-amu.fr>, r_rasuli at znu.ac.ir,
> tozihi at znu.ac.ir
> Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] (no subject)
> Message-ID: <98a3fbb14b26a832b67c209cfeffa3fa at mail.znu.ac.ir>
> Content-Type: text/plain; charset="utf-8"
>
> 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 ? 20:06, Maral Zamani via users
> <users at lists.quantum-espresso.org> a ?crit :
> Ce mail provient de l'ext?rieur, 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?
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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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)
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> Message: 2
> Date: Fri, 12 Jun 2026 20:31:17 +0000
> From: maral.zamani at znu.ac.ir
> To: r_rasuli at znu.ac.ir, tozihi at znu.ac.ir
> Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] (no subject)
> Message-ID: <5f83c44f8b0b7e616f0848612fe5cc6e at mail.znu.ac.ir>
> Content-Type: text/plain; charset="utf-8"
>
> ???? ?????? ???? ??? ?????? ?? ????? ?? ????? ?? ????? ??? ?? ?? ????
> ??????? ?????? ?????? ???? ??? ?? ????? ????? ????
> 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 ? 20:06, Maral Zamani via users
> <users at lists.quantum-espresso.org> a ?crit :
> Ce mail provient de l'ext?rieur, 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?
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 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)
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> Message: 3
> Date: Fri, 12 Jun 2026 21:10:23 +0000
> From: Stefano Baroni <baroni at sissa.it>
> To: "maral.zamani at znu.ac.ir" <maral.zamani at znu.ac.ir>,
> "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
> Cc: "tozihi at znu.ac.ir" <tozihi at znu.ac.ir>, "r_rasuli at znu.ac.ir"
> <r_rasuli at znu.ac.ir>, "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] (no subject)
> Message-ID: <D9BE2F1B-2698-4B7B-A6EF-B84D15D39786 at sissa.it>
> Content-Type: text/plain; charset="utf-8"
>
> ?? ?? ????? ?????????
> ___
> Stefano Baroni, Trieste -- http://stefano.baroni.me
>
>> On 12 Jun 2026, at 22:32, Maral Zamani via users
>> <users at lists.quantum-espresso.org> wrote:
>>
>> ???? ?????? ???? ??? ?????? ?? ????? ?? ????? ?? ????? ??? ?? ?? ????
>> ??????? ?????? ?????? ???? ??? ?? ????? ????? ????
>
> ------------------------------
>
> Message: 4
> Date: Sat, 13 Jun 2026 10:07:28 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] (no subject)
> Message-ID: <69ee70da-e28b-4bf3-b81a-8fd7c41689e4 at cnrs.fr>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> 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:
>> ???? ?????? ???? ??? ?????? ?? ????? ?? ????? ?? ????? ??? ?? ?? ????
>> ??????? ?????? ?????? ???? ??? ?? ????? ????? ????
>>
>>
>>
>> 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 ? 20:06, Maral Zamani via users
>>> <users at lists.quantum-espresso.org> a ?crit :
>>>
>>> Ce mail provient de l'ext?rieur, 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?
>>>
>>> _______________________________________________________________________________
>>> The Quantum ESPRESSO Foundation stands in solidarity with all
>>> civilians worldwide who are victims of terrorism, military
>>> aggression, and indiscriminate warfare.
>>>
>>> --------------------------------------------------------------------------------
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> 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.
>> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing listusers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> --
> Dr. Lorenzo Paulatto
> IR IMPMC - CNRS UMR 7590 / Sorbonne Universit? / MNHN
> phone: +33 (0)1 442 79822 / telegram: lpaulatto
> people.impmc.fr/lpaulatto <http://people.impmc.fr/lpaulatto/> -
> anharmonic.github.io <https://anharmonic.github.io/>
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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