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<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 size="2" face="Arial">selected
electronic states of selected atoms into the first
Brillouin Zone?"</font></div>
<div><font size="2" face="Arial"><br>
</font></div>
<div><font size="2" face="Arial">Dear Jibao,</font></div>
<div><font size="2" face="Arial">if you come from a quantum
chemistry background, or if you have only ever used localized
basis-set codes (gaussian, siesta,... ) you expect to be able to
assign a wavefunction to an atom. But Quantum ESPRESSO (like
VASP, Abinit,... ) is a plane-waves basis code, where it is very
clear that valence electrons cannot be assigned to a specific
atom, they are all infinitely delocalized in real space (but to
some extent localized in reciprocal space).</font></div>
<div><font size="2" face="Arial"><br>
</font></div>
<div><font size="2" face="Arial">I guess the answer is "no". Quantum
ESPRESSO cannot do what you ask.</font></div>
<p><font size="2"><font face="Arial">In order to help intuition,
people using plane waves sometimes do the opposite: transform</font></font><font
size="2" face="Arial"> delocalized crystal wavefunction into
real space functions in order to associate electronic bands with
their chemical "character". This can be done dirty and quick
with projwfc using atomic wavefunctions, or properly and not so
easy with Wannier functions.<br>
</font></p>
<div><font size="2" face="Arial">kind regards<br>
</font></div>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 28/08/2022 12:57, Jibiao Li wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_3BC16871511E2DE73A0A7AC48671EFFC9F05@qq.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div><font size="2" face="Arial">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 size="2" face="Arial">selected
electronic states of selected atoms into the first
Brillouin Zone?"</font></div>
<div><font size="2" face="Arial"><br>
</font></div>
<div><font size="2" face="Arial">Best</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>
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<div style="position: relative;">
<div><br>
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<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 06:51 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>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; 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>
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<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"
moz-do-not-send="true"><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"
moz-do-not-send="true"><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>)
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>
<a class="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="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" 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>
<a class="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="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>
</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>
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