<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear Jibiao,</p>
<p>I'm not sure if I understand your question. Quantum ESPRESSO can
and does compute wavefunctions and Kohn-Sham energy bands at given
k-points. It is actually the main thing it does.</p>
<p>kind regards</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 28/08/2022 12:13, Jibiao Li wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_AF1769D1EAAEFFA1BB6D44F798FEB58C9609@qq.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><font style="line-height:
22.1px;" size="2" face="Arial">Dear All,</font></div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><font style="line-height:
22.1px;" size="2" face="Arial"><br>
</font></div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><font style="line-height:
22.1px;" size="2" face="Arial">In condensed matter physics,
projecting electronic states of targeted atoms into the
momentum space is definitely an important tool to study
electronic structures of materials. I am writing this short
email to get answer whether QE has the functionality to do
like this.</font></div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><font style="line-height:
22.1px;" size="2" face="Arial">May I project </font><span
style="font-family: Arial; font-size: small;">either all or
selected electronic states of selected atoms into the
k-space in QE?</span></div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><span style="font-family: Arial;
font-size: small;"><br>
</span></div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";"><span style="font-family: Arial;
font-size: small;">Regards</span></div>
<div style="font-family: "lucida Grande", Verdana,
"Microsoft YaHei";">
<div style="font-family: Verdana;">
<p style="line-height: 23.8px;"><font style="line-height:
20.4px;" size="1" face="Arial">Jibiao Li</font></p>
<p style="line-height: 23.8px;"><font style="line-height:
20.4px;" size="1" face="Arial">Department of Materials
Science and Engineering</font></p>
<p style="line-height: 23.8px;"><font style="line-height:
20.4px;" size="1" face="Arial">Yangtze Normal University</font></p>
<p style="line-height: 23.8px;"><font style="line-height:
20.4px;" size="1" face="Arial">Juxian Avenue 16, Fuling,
Chongqing, China 408100</font></p>
</div>
</div>
</div>
<div><font size="2" face="Arial"><br>
</font></div>
<div>
<hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid
#E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0
0;width: 50px;" align="left">
<div style="font-size:14px;font-family:Verdana;color:#000;">
<p><font size="1" face="Arial">Jibiao Li</font></p>
<p><font size="1" face="Arial">Department of Materials Science
and Engineering</font></p>
<p><font size="1" face="Arial">Yangtze Normal University</font></p>
<p><font size="1" face="Arial">Juxian Avenue 16, Fuling,
Chongqing, China 408100</font></p>
<p><font size="1" face="Arial">Scopus Research ID: <a
href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"
moz-do-not-send="true"><font face="Arial"><font
face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p>
<p><font size="1" face="Arial">Web of Science Research ID: <span
style="border: 1px none windowtext; padding: 0px;"><a
href="https://publons.com/researcher/2283103/jibiao-li/"
target="_blank"
title="https://publons.com/researcher/2283103/jibiao-li/"
style="" moz-do-not-send="true">F-1905-2016</a></span></font></p>
<p><font style="font-family: Arial; font-size: small; margin:
0px; padding: 0px; border: 0px; outline-style: initial;
outline-width: 0px; font-variant-numeric: inherit;
font-variant-east-asian: inherit; font-stretch: inherit;
line-height: inherit; vertical-align: top;
-webkit-font-smoothing: antialiased; white-space: normal;
color: rgb(0, 0, 0) !important;" size="2" face="Arial"><font
face="Arial"><font face="Arial"><span style="font-style:
inherit; font-variant: inherit; font-weight:
inherit; font-stretch: inherit; line-height:
inherit; margin: 0px; padding: 0px; border: 0px;
outline: 0px; vertical-align: top;
-webkit-font-smoothing: antialiased;"></span></font></font></font><br>
</p>
</div>
</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></div>
</body>
<lt-container></lt-container>
</html>