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I'v changed the value of U parameter but the results are always the same.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr><br>
<b>Sent:</b> Thursday, July 18, 2024 10:58 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction</font>
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<p>These line do not appear in the input that you sent.</p>
<p>kind regards</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 18/07/2024 10:47, NAIMI SALMA wrote:<br>
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I also noticed in the output file of the nscf the following warning:</div>
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Reading input from nscf.in</div>
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Warning: card U NI1-3D 5.2644 ignored</div>
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Warning: card U NI2-3D 5.2644 ignored</div>
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Could that be the reason?</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> NAIMI SALMA
<a class="x_moz-txt-link-rfc2396E" href="mailto:salma_naimi@um5.ac.ma"><salma_naimi@um5.ac.ma></a><br>
<b>Sent:</b> Tuesday, July 9, 2024 2:28 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <a class="x_moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction</font>
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I normally expect E-Ef to be at 0 eV or around it as seen in previous studies in the literature.</div>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users
<a class="x_moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org">
<users-bounces@lists.quantum-espresso.org></a> on behalf of Lorenzo Paulatto <a class="x_moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr">
<lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> Tuesday, July 9, 2024 2:22 PM<br>
<b>To:</b> <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">
users@lists.quantum-espresso.org</a> <a class="x_moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction</font>
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<p><br>
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<div class="x_x_x_moz-cite-prefix">On 09/07/2024 15:08, NAIMI SALMA wrote:<br>
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Dear Lorenzo,</div>
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I extracted Efermi (Ef) from the output then I plotted E-Ef and I got this plot</div>
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<span><img size="25056" class="" style="max-width:617px" data-outlook-trace="F:4|T:4" src="cid:part1.i0PjRvSD.UvFd6Bzc@cnrs.fr"></span></div>
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As you see here the E-Ef is not aligned with zero. How can I fix this plz?</div>
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<p>Hello, the picture is perfectly fine for me. Where would you expect the Fermi energy to be?</p>
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Kind regards</div>
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<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users
<a class="x_x_x_moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org">
<users-bounces@lists.quantum-espresso.org></a> on behalf of Lorenzo Paulatto <a class="x_x_x_moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr">
<lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> Tuesday, July 9, 2024 1:50 PM<br>
<b>To:</b> <a class="x_x_x_moz-txt-link-abbreviated x_moz-txt-link-freetext" href="mailto:users@lists.quantum-espresso.org">
users@lists.quantum-espresso.org</a> <a class="x_x_x_moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction</font>
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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="x_x_x_x_moz-cite-prefix">On 09/07/2024 12:08, NAIMI SALMA wrote:<br>
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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>
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<div id="x_x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users
<a class="x_x_x_x_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="x_x_x_x_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="x_x_x_x_moz-txt-link-abbreviated x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext" href="mailto:users@lists.quantum-espresso.org">
users@lists.quantum-espresso.org</a> <a class="x_x_x_x_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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<pre class="x_x_x_x_moz-quote-pre">_______________________________________________
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 (<a class="x_x_x_x_moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="x_x_x_x_moz-txt-link-abbreviated x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="x_x_x_x_moz-txt-link-freetext x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="x_x_x_x_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="x_x_x_x_moz-txt-link-freetext x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_x_x_x_moz-txt-link-freetext x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext">
https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
<br>
<fieldset class="x_x_x_moz-mime-attachment-header"></fieldset>
<pre class="x_x_x_moz-quote-pre">_______________________________________________
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 (<a class="x_x_x_moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="x_x_x_moz-txt-link-abbreviated x_moz-txt-link-freetext" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="x_x_x_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="x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_x_x_moz-txt-link-freetext x_moz-txt-link-freetext">
https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
</div>
<br>
<fieldset class="x_moz-mime-attachment-header"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
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 (<a class="x_moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="x_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="x_moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a> -
<a href="https://anharmonic.github.io/" class="x_moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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