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<p>Hello,</p>
<p>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.</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 09/07/2024 12:08, NAIMI SALMA wrote:<br>
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cite="mid:DU0PR01MB10282502176BEFEE8995E870296DB2@DU0PR01MB10282.eurprd01.prod.exchangelabs.com">
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Dear all,</div>
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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.<br>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
NAIMI SALMA <a class="moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a><br>
<b>Sent:</b> Sunday, June 30, 2024 3:47 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> [QE-users] Issue with NiO Band Structure
Alignment Using Hubbard Correction</font>
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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.</div>
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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)</div>
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Could you please guide me on what might be the issue?</div>
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Salma NAIMI</div>
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Mohammed 5 University</div>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
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