The valence band maximum probably just isn't in the K point path you specified.
________________________________ From: users <[email protected]> on behalf of NAIMI SALMA <[email protected]> Sent: Sunday, June 30, 2024 7:47 AM To: [email protected] <[email protected]> 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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