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<div dir="ltr">Not as clear as you claim. You are probably after the Fourier transform of the atomic orbitals? This must be done somewhere in the code, but it would be easier to do it by yourself by numerically transforming the orbitals that come with the
pseudoptential data set. Or the projection of Bloch states on atomic orbitals? In this case, “projwvfc” may help, as suggested by Lorenzo. Regards. SB<br>
<br>
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<div><span style="background-color: rgba(255, 255, 255, 0);">___</span></div>
<div><span style="background-color: rgba(255, 255, 255, 0);">Stefano Baroni, Trieste -- http://stefano.baroni.me</span></div>
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<blockquote type="cite">On 28 Aug 2022, at 12:58, Jibiao Li <jibiaoli@foxmail.com> wrote:<br>
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<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>
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<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>
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<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>
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<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>
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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:
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------------------ Original ------------------</div>
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<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>
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<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>
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margin: 0px; padding: 0px; border: 0px; outline-style:
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!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:
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<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>)
users mailing list <a class="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>
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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>
<span>_______________________________________________</span><br>
<span>The Quantum ESPRESSO community stands by the Ukrainian</span><br>
<span>people and expresses its concerns about the devastating</span><br>
<span>effects that the Russian military offensive has on their</span><br>
<span>country and on the free and peaceful scientific, cultural,</span><br>
<span>and economic cooperation amongst peoples</span><br>
<span>_______________________________________________</span><br>
<span>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</span><br>
<span>users mailing list users@lists.quantum-espresso.org</span><br>
<span>https://lists.quantum-espresso.org/mailman/listinfo/users</span></div>
</blockquote>
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