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

[NAIMI SALMA]

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.

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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?








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Salma NAIMI
Mohammed 5 University
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