[QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction

[NAIMI SALMA]

I also noticed in the output file  of the nscf the following warning:
 Reading input from nscf.in
Warning: card U NI1-3D 5.2644 ignored
Warning: card U NI2-3D 5.2644 ignored
Could that be the reason?
________________________________
From: NAIMI SALMA <salma_naimi at um5.ac.ma>
Sent: Tuesday, July 9, 2024 2:28 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction

I normally expect E-Ef to be at 0 eV or around it as seen in previous studies in the literature.
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: Tuesday, July 9, 2024 2:22 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction



On 09/07/2024 15:08, NAIMI SALMA wrote:
Dear Lorenzo,

I extracted Efermi (Ef) from the output then I plotted E-Ef and I got this plot
[cid:part1.d3xcy8fG.Gaefz6M7 at cnrs.fr]
As you see here the E-Ef is not aligned with zero. How can I fix this plz?


Hello, the picture is perfectly fine for me. Where would you expect the Fermi energy to be?



Kind regards
________________________________
From: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr><mailto:lorenzo.paulatto at cnrs.fr>
Sent: Tuesday, July 9, 2024 1:50 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction


Hello,

if I understand correctly your question, bands are not aligned with the Fermi energy at zero. The alignment is consistent with having an average vanishing electrostatic potential. If you want to have E_f at zero, you need to get the value of E_f from the output file and translate the bands up (or down) but the correct amount.

kind regards


On 09/07/2024 12:08, NAIMI SALMA wrote:
Dear all,

I am writing to follow up on the issue I previously reported. I am still awaiting a response regarding this problem, which persists consistently. Additionally, I want to mention that this issue occurs exclusively with GGA+U and not with GGA.

________________________________
From: users <users-bounces at lists.quantum-espresso.org><mailto:users-bounces at lists.quantum-espresso.org> on behalf of NAIMI SALMA <salma_naimi at um5.ac.ma><mailto:salma_naimi at um5.ac.ma>
Sent: Sunday, June 30, 2024 3:47 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org> <users at lists.quantum-espresso.org><mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction

I want to plot the band structure of  AFM NiO with and without the Hubbard correction. When I added the Hubbard correction, I plotted E-Efermi, but the valence band maximum is below 0 eV (around -1.8 eV). I don't know how to correct this to align it with 0 eV.

I attached  just the scf.in file (for the nscf file I added just the nbnd and for band.in I added nband and changed the the k-points to crystal_b)

Could you please guide me on what might be the issue?








---------------------------------------------------------------------------
Salma NAIMI
Mohammed 5 University



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Dr. Lorenzo Paulatto
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phone: +33 (0)1 442 79822 / skype: paulatz
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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