<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Arial" size="2">Dear </font><span style="font-family: Arial; font-size: small;">Lorenzo</span></div><div><span style="font-family: Arial; font-size: small;"><br></span></div><div><span style="font-family: Arial; font-size: small;">Let me be clear. My question actually is "Can QE</span><font style="font-family: Arial; font-size: small; line-height: 22.1px;"> project </font><font face="Arial" size="2">selected electronic states of selected atoms into the first Brillouin Zone?"</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">Best</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 06:51 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>I guess projwfc with option kresolveddos can project Bloch
wavefunction of a selected k-point onto atomic reference (i.e.
arbitrary) wavefunctions. I'm not sure that it is what you want.</p>
<p><font size="2" face="Arial">> Clearly wave-functions are
things in the real space not the momentum space.</font></p>
<div class="moz-cite-prefix">Would you mind explaining? It is not
clear to me that Bloch wavefunctions are real space objects.
Wannier functions are clearly real space, but they are clearly not
"wavefunctions" (i.e. they are not stationary states of the
crystal Hamiltonian).</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">cheers<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 28/08/2022 12:43, Jibiao Li wrote:<br>
</div>
<blockquote type="cite" cite="mid:tencent_6F165FD048AE53A1776CACF70EFF418D7609@qq.com">
<div><span style="font-size: 12px; background-color: rgb(239, 239,
239);"><br>
</span></div>
<div><font size="2" face="Arial">Dear Lorenzo,</font></div>
<div><font size="2" face="Arial"><br>
</font></div>
<div><font size="2" face="Arial">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 size="2" face="Arial"><br>
</font></div>
<div><font size="2" face="Arial">Regards</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;
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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>
<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"
<a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr"><lorenzo.paulatto@cnrs.fr></a>;</div>
<div><b>Date:</b> Sun, Aug 28, 2022 06:24 PM</div>
<div><b>To:</b> "users"<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>;<wbr></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>
<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" moz-do-not-send="true">www.max-centre.eu</a>)
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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" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" class="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>
<lt-container></lt-container></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/%7Epaulatto/" 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></div>