<!DOCTYPE html>
<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body style="padding-bottom: 1px;">
<p><br>
</p>
<div class="moz-cite-prefix">On 09/07/2024 15:08, NAIMI SALMA wrote:<br>
</div>
<blockquote type="cite"
cite="mid:DU0PR01MB10282DAC2E497BF2646F68B0A96DB2@DU0PR01MB10282.eurprd01.prod.exchangelabs.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Lorenzo,</div>
<div class="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="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="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><img style="max-width: 617px;" size="25056"
contenttype="image/png" data-outlook-trace="F:1|T:1"
src="cid:part1.d3xcy8fG.Gaefz6M7@cnrs.fr" class=""></span></div>
<div class="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>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<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"
cite="mid:DU0PR01MB10282DAC2E497BF2646F68B0A96DB2@DU0PR01MB10282.eurprd01.prod.exchangelabs.com">
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Kind regards</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> 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 1:50 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>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_moz-cite-prefix">On 09/07/2024 12:08, NAIMI SALMA
wrote:<br>
</div>
<blockquote type="cite">
<style type="text/css" style="display:none">p
{margin-top:0;
margin-bottom:0}</style>
<div class="x_elementToProof"
style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear all,</div>
<div class="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_elementToProof"
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_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>From:</b> users
<a class="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_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_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_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>
<style type="text/css" style="display:none">p
{margin-top:0;
margin-bottom:0}</style>
<div dir="ltr">
<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 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_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 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>
<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)">
Could you please guide me on what might be the issue?</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)">
<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)">
<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)">
<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)">
<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)">
<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)">
<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)">
<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)">
---------------------------------------------------------------------------</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)">
Salma NAIMI</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)">
Mohammed 5 University</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" moz-do-not-send="true">www.max-centre.eu</a>)
users mailing list <a
class="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_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_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 moz-txt-link-freetext"
moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
-
<a href="https://anharmonic.github.io/"
class="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="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>
</body>
<lt-container></lt-container>
</html>