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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="moz-cite-prefix">On 18/07/2024 10:47, NAIMI SALMA wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DU0PR01MB102825C3266C77A1E2628F83A96AC2@DU0PR01MB10282.eurprd01.prod.exchangelabs.com">
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I also noticed in the output file of the nscf the following
warning:</div>
<div
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Reading input from nscf.in</div>
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Warning: card U NI1-3D 5.2644 ignored</div>
<div
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Warning: card U NI2-3D 5.2644 ignored</div>
</blockquote>
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Could that be the reason?</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> 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> Tuesday, July 9, 2024 2:28 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum
<a class="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>
<div> </div>
</div>
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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>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_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 Lorenzo Paulatto <a class="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="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> Re: [QE-users] Issue with NiO Band Structure
Alignment Using Hubbard Correction</font>
<div> </div>
</div>
<div style="padding-bottom:1px">
<p><br>
</p>
<div class="x_x_moz-cite-prefix">On 09/07/2024 15:08, NAIMI
SALMA wrote:<br>
</div>
<blockquote type="cite">
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Dear Lorenzo,</div>
<div class="x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I extracted Efermi (Ef) from the output then I plotted
E-Ef and I got this plot</div>
<div class="x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><img size="25056" class="" style="max-width:617px"
data-outlook-trace="F:3|T:3"
src="cid:part1.i0PjRvSD.UvFd6Bzc@cnrs.fr"></span></div>
<div class="x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
As you see here the E-Ef is not aligned with zero. How can
I fix this plz?</div>
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<br>
</div>
</blockquote>
<p>Hello, the picture is perfectly fine for me. Where would
you expect the Fermi energy to be?</p>
<p><br>
</p>
<p><br>
</p>
<blockquote type="cite">
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</div>
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Kind regards</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_x_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>From:</b> users
<a class="x_x_moz-txt-link-rfc2396E"
href="mailto:users-bounces@lists.quantum-espresso.org"
moz-do-not-send="true">
<users-bounces@lists.quantum-espresso.org></a>
on behalf of Lorenzo Paulatto <a
class="x_x_moz-txt-link-rfc2396E"
href="mailto:lorenzo.paulatto@cnrs.fr"
moz-do-not-send="true">
<lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> Tuesday, July 9, 2024 1:50 PM<br>
<b>To:</b> <a
class="x_x_moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">
users@lists.quantum-espresso.org</a> <a
class="x_x_moz-txt-link-rfc2396E"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> Re: [QE-users] Issue with NiO Band
Structure Alignment Using Hubbard Correction</font>
<div> </div>
</div>
<div style="padding-bottom:1px">
<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_moz-cite-prefix">On 09/07/2024 12:08,
NAIMI SALMA wrote:<br>
</div>
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Dear all,</div>
<div class="x_x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
</div>
<hr tabindex="-1"
style="display:inline-block; width:98%">
<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>From:</b> users
<a class="x_x_x_moz-txt-link-rfc2396E"
href="mailto:users-bounces@lists.quantum-espresso.org"
moz-do-not-send="true">
<users-bounces@lists.quantum-espresso.org></a>
on behalf of NAIMI SALMA <a
class="x_x_x_moz-txt-link-rfc2396E"
href="mailto:salma_naimi@um5.ac.ma"
moz-do-not-send="true">
<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_moz-txt-link-abbreviated x_x_moz-txt-link-freetext moz-txt-link-freetext"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">
users@lists.quantum-espresso.org</a> <a
class="x_x_x_moz-txt-link-rfc2396E"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">
<users@lists.quantum-espresso.org></a><br>
<b>Subject:</b> [QE-users] Issue with NiO Band
Structure Alignment Using Hubbard Correction</font>
<div> </div>
</div>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div class="x_x_x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Could you please guide me on what might be the
issue?</div>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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<br>
</div>
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<br>
</div>
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<br>
</div>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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---------------------------------------------------------------------------</div>
<div class="x_x_x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Salma NAIMI</div>
<div class="x_x_x_x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Mohammed 5 University</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" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a
class="x_x_x_moz-txt-link-abbreviated x_x_moz-txt-link-freetext moz-txt-link-freetext"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a
class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext moz-txt-link-freetext"
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
moz-do-not-send="true">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_x_moz-txt-link-freetext moz-txt-link-freetext"
moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
-
<a href="https://anharmonic.github.io/"
class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext moz-txt-link-freetext"
moz-do-not-send="true">
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_moz-mime-attachment-header"></fieldset>
<pre class="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_moz-txt-link-abbreviated"
href="http://www.max-centre.eu" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a
class="x_x_moz-txt-link-abbreviated moz-txt-link-freetext"
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a class="x_x_moz-txt-link-freetext moz-txt-link-freetext"
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="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_moz-txt-link-freetext moz-txt-link-freetext"
moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
-
<a href="https://anharmonic.github.io/"
class="x_x_moz-txt-link-freetext moz-txt-link-freetext"
moz-do-not-send="true">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="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="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>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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