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

[Lorenzo Paulatto]

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> on behalf of 
> NAIMI SALMA <salma_naimi at um5.ac.ma>
> *Sent:* Sunday, June 30, 2024 3:47 PM
> *To:* users at lists.quantum-espresso.org <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
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
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