<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><span style="font-size: 12px; background-color: rgb(239, 239, 239);"><br></span></div><div><font face="Arial" size="2">Dear Lorenzo,</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">Thank you for your reply, but my question is "Can QE<font style="line-height: 22.1px;"> project </font>selected electronic states of selected atoms into the momentum space?" Clearly wave-functions are things in the real space not the momentum space.</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">Regards</font></div><div><hr align="left" 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;"><div style="font-size:14px;font-family:Verdana;color:#000;"><p><font face="Arial" size="1">Jibiao Li</font></p><p><font face="Arial" size="1">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="1">Yangtze Normal University</font></p><p><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="1"></font></p><p><font face="Arial" size="1">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font face="Arial" size="1">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="">F-1905-2016</a></span></font></p><p><font face="Arial" size="2" 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;"><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;"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br></p></div></div><div> </div><div style="position: relative;"><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>From:</b> "Quantum ESPRESSO users Forum" <lorenzo.paulatto@cnrs.fr>;</div><div><b>Date:</b> Sun, Aug 28, 2022 06:24 PM</div><div><b>To:</b> "users"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>Subject:</b> Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?</div></div><div><br></div>
<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">
<div>
<div style=" ; ; ;; "><font style="line-height:
22.1px;" size="2" face="Arial">Dear All,</font></div>
<div style=" ; ; ;; "><font style="line-height:
22.1px;" size="2" face="Arial"><br>
</font></div>
<div style=" ; ; ;; "><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 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=" ; ; ;; "><span style="font-family: Arial;
font-size: small;"><br>
</span></div>
<div style=" ; ; ;; "><span style="font-family: Arial;
font-size: small;">Regards</span></div>
<div style=" ; ; ;; ">
<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>
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</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/%7Epaulatto/" class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
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