[QE-users] Calculation of optical matrix elements with DFT+U

[Banhi Chatterjee]

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-requ...@lists.quantum-espresso.org wrote:
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Today's Topics:

   1. Re: (no subject) (maral.zam...@znu.ac.ir)
   2. Re: (no subject) (maral.zam...@znu.ac.ir)
   3. Re: (no subject) (Stefano Baroni)
   4. Re: (no subject) (Lorenzo Paulatto)


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Message: 1
Date: Fri, 12 Jun 2026 20:21:50 +0000
From: maral.zam...@znu.ac.ir
To: "pboulet" <pascal.bou...@univ-amu.fr>, r_ras...@znu.ac.ir,
        toz...@znu.ac.ir
Cc: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Subject: Re: [QE-users] (no subject)
Message-ID: <98a3fbb14b26a832b67c209cfeffa...@mail.znu.ac.ir>
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On Wed, Jun 10, 2026 at 10:33, pboulet <pascal.bou...@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@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 
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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.bou...@univ-amu.fr (mailto:pascal.bou...@univ-amu.fr)
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Message: 2
Date: Fri, 12 Jun 2026 20:31:17 +0000
From: maral.zam...@znu.ac.ir
To: r_ras...@znu.ac.ir, toz...@znu.ac.ir
Cc: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Subject: Re: [QE-users] (no subject)
Message-ID: <5f83c44f8b0b7e616f0848612fe5c...@mail.znu.ac.ir>
Content-Type: text/plain; charset="utf-8"

???? ?????? ???? ??? ?????? ?? ????? ?? ????? ?? ????? ??? ?? ?? ???? 
??????? ?????? ?????? ???? ??? ?? ????? ????? ????
On Wed, Jun 10, 2026 at 10:33, pboulet <pascal.bou...@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@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@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.bou...@univ-amu.fr (mailto:pascal.bou...@univ-amu.fr)
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Message: 3
Date: Fri, 12 Jun 2026 21:10:23 +0000
From: Stefano Baroni <bar...@sissa.it>
To: "maral.zam...@znu.ac.ir" <maral.zam...@znu.ac.ir>,
        "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org>
Cc: "toz...@znu.ac.ir" <toz...@znu.ac.ir>, "r_ras...@znu.ac.ir"
        <r_ras...@znu.ac.ir>, "users@lists.quantum-espresso.org"
        <users@lists.quantum-espresso.org>
Subject: Re: [QE-users] (no subject)
Message-ID: <d9be2f1b-2698-4b7b-a6ef-b84d15d39...@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@lists.quantum-espresso.org> wrote:

???? ?????? ???? ??? ?????? ?? ????? ?? ????? ?? ????? ??? ?? ?? ???? 
??????? ?????? ?????? ???? ??? ?? ????? ????? ????

------------------------------

Message: 4
Date: Sat, 13 Jun 2026 10:07:28 +0200
From: Lorenzo Paulatto <lorenzo.paula...@cnrs.fr>
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] (no subject)
Message-ID: <69ee70da-e28b-4bf3-b81a-8fd7c4168...@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.bou...@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@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@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.bou...@univ-amu.fr 
<mailto:pascal.bou...@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 listus...@lists.quantum-espresso.org
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--
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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