<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><pre style=" ; ; ; ; ">Dear Dr. Lorenzo Paulatto,
</pre><pre style=" ; ; ; ; ">I am sorry that I posted a wrong question. Actually, I want to know whether QE can generate 3D band structure in which the xy plane is 2d momentum space in the first Brillouin Zone?</pre><pre style=" ; ; ; ; ">Whether QE generate 3D band structures projected onto selected states of selected atoms? The latter question is more relevant to my concern. </pre><pre style=" ; ; ; ; ">I look forward to receiving your reply.</pre><pre style=" ; ; ; ; "><br></pre><pre style=" ; ; ; "><div style="font-family: Verdana; white-space: normal;"><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/">F-1905-2016</a></span></font></p></div>
On 28/08/2022 12:57, Jibiao Li wrote:
</pre><blockquote style="margin: 0em; padding: 0px 0px 0px 0.85em; color: rgb(160, 30, 30); border-left: 0.2em solid rgb(85, 85, 238); font-family: helvetica, arial, sans-serif;"><pre style=" ; ; ; ; ">Dear Lorenzo
</pre><tt style=" margin: 0px; ; ; ; ">Let me be clear. My question actually is "Can QE project selected </tt><tt style=" margin: 0px; ; ; ; ">electronic states of selected atoms into the first Brillouin Zone?"</tt><pre style=" ; ; ; ; ">Best
------------------------------------------------------------------------
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
</pre><tt style=" margin: 0px; ; ; ; ">Scopus Research ID: 54944118000 </tt><tt style=" margin: 0px; ; ; ; "><<a rel="nofollow" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" style="color: rgb(0, 80, 150);">https://www.scopus.com/authid/detail.uri?authorId=54944118000</a>></tt><pre style=" ; ; ; ; "></pre><tt style=" margin: 0px; ; ; ; ">Web of Science Research ID: F-1905-2016 </tt><tt style=" margin: 0px; ; ; ; "><<a rel="nofollow" href="https://publons.com/researcher/2283103/jibiao-li/" style="color: rgb(0, 80, 150);">https://publons.com/researcher/2283103/jibiao-li/</a>></tt><pre style=" ; ; ; ; ">------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <lorenzo.paula...@cnrs.fr>;
*Date:* Sun, Aug 28, 2022 06:51 PM
*To:* "users"<users@lists.quantum-espresso.org>;
</pre><tt style=" margin: 0px; ; ; ; ">*Subject:* Re: [QE-users] Can QE project selected electronic states of </tt><tt style=" margin: 0px; ; ; ; ">selected atoms into the k-space?</tt><pre style=" ; ; ; ; "></pre><tt style=" margin: 0px; ; ; ; ">I guess projwfc with option kresolveddos can project Bloch </tt><tt style=" margin: 0px; ; ; ; ">wavefunction of a selected k-point onto atomic reference (i.e. </tt><tt style=" margin: 0px; ; ; ; ">arbitrary) wavefunctions. I'm not sure that it is what you want.</tt><pre style=" ; ; ; ; "></pre><tt style=" margin: 0px; ; ; ; ">> Clearly wave-functions are things in the real space not the momentum </tt><tt style=" margin: 0px; ; ; ; ">space.</tt><pre style=" ; ; ; ; "></pre><tt style=" margin: 0px; ; ; ; ">Would you mind explaining? It is not clear to me that Bloch </tt><tt style=" margin: 0px; ; ; ; ">wavefunctions are real space objects. Wannier functions are clearly </tt><tt style=" margin: 0px; ; ; ; ">real space, but they are clearly not "wavefunctions" (i.e. they are </tt><tt style=" margin: 0px; ; ; ; ">not stationary states of the crystal Hamiltonian).</tt><pre style=" ; ; ; ; ">cheers
On 28/08/2022 12:43, Jibiao Li wrote:
</pre><blockquote style="margin: 0em; padding: 0px 0px 0px 0.85em; border-left: 0.2em solid rgb(85, 85, 238);"><pre style=" ; ; ; ; ">Dear Lorenzo,
</pre><tt style=" margin: 0px; ; ; ; ">Thank you for your reply, but my question is "Can QEproject selected </tt><tt style=" margin: 0px; ; ; ; ">electronic states of selected atoms into the momentum space?" Clearly </tt><tt style=" margin: 0px; ; ; ; ">wave-functions are things in the real space not the momentum space.</tt><pre style=" ; ; ; ; ">Regards
------------------------------------------------------------------------
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
</pre><tt style=" margin: 0px; ; ; ; ">Scopus Research ID: 54944118000 </tt><tt style=" margin: 0px; ; ; ; "><<a rel="nofollow" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" style="color: rgb(0, 80, 150);">https://www.scopus.com/authid/detail.uri?authorId=54944118000</a>></tt><pre style=" ; ; ; ; "></pre><tt style=" margin: 0px; ; ; ; ">Web of Science Research ID: F-1905-2016 </tt><tt style=" margin: 0px; ; ; ; "><<a rel="nofollow" href="https://publons.com/researcher/2283103/jibiao-li/" style="color: rgb(0, 80, 150);">https://publons.com/researcher/2283103/jibiao-li/</a>></tt><pre style=" ; ; ; ; ">------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <lorenzo.paula...@cnrs.fr>;
*Date:* Sun, Aug 28, 2022 06:24 PM
*To:* "users"<users@lists.quantum-espresso.org>;
</pre><tt style=" margin: 0px; ; ; ; ">*Subject:* Re: [QE-users] Can QE project selected electronic states </tt><tt style=" margin: 0px; ; ; ; ">of selected atoms into the k-space?</tt><pre style=" ; ; ; ; ">Dear Jibiao,
</pre><tt style=" margin: 0px; ; ; ; ">I'm not sure if I understand your question. Quantum ESPRESSO can and </tt><tt style=" margin: 0px; ; ; ; ">does compute wavefunctions and Kohn-Sham energy bands at given </tt><tt style=" margin: 0px; ; ; ; ">k-points. It is actually the main thing it does.</tt><pre style=" ; ; ; ; ">kind regards
On 28/08/2022 12:13, Jibiao Li wrote:
</pre><blockquote style="margin: 0em; padding: 0px 0px 0px 0.85em; border-left: 0.2em solid rgb(85, 85, 238);"><pre style=" ; ; ; ; ">Dear All,
</pre><tt style=" margin: 0px; ; ; ; ">In condensed matter physics, projecting electronic states of </tt><tt style=" margin: 0px; ; ; ; ">targeted atoms into the momentum space is definitely an important </tt><tt style=" margin: 0px; ; ; ; ">tool to study electronic structures of materials. I am writing this </tt><tt style=" margin: 0px; ; ; ; ">short email to get answer whether QE has the functionality to do </tt><tt style=" margin: 0px; ; ; ; ">like this. </tt><tt style=" margin: 0px; ; ; ; ">May I project either all or selected electronic states of selected </tt><tt style=" margin: 0px; ; ; ; ">atoms into the k-space in QE?</tt><pre style=" ; ; ; ; ">Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
------------------------------------------------------------------------
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
</pre><tt style=" margin: 0px; ; ; ; ">Scopus Research ID: 54944118000 </tt><tt style=" margin: 0px; ; ; ; "><<a rel="nofollow" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" style="color: rgb(0, 80, 150);">https://www.scopus.com/authid/detail.uri?authorId=54944118000</a>></tt><pre style=" ; ; ; ; "></pre><tt style=" margin: 0px; ; ; ; ">Web of Science Research ID: F-1905-2016 </tt><tt style=" margin: 0px; ; ; ; "><<a rel="nofollow" href="https://publons.com/researcher/2283103/jibiao-li/" style="color: rgb(0, 80, 150);">https://publons.com/researcher/2283103/jibiao-li/</a>></tt><pre style=" ; ; ; ; ">_______________________________________________
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 (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
<a rel="nofollow" href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="color: rgb(0, 80, 150);">https://lists.quantum-espresso.org/mailman/listinfo/users</a>
</pre></blockquote><pre style=" ; ; ; ; ">--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
<a rel="nofollow" href="http://www.impmc.upmc.fr/%7Epaulatto/" style="color: rgb(0, 80, 150);">http://www.impmc.upmc.fr/~paulatto/</a> - <a rel="nofollow" href="https://anharmonic.github.io/" style="color: rgb(0, 80, 150);">https://anharmonic.github.io/</a>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________
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 (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
<a rel="nofollow" href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="color: rgb(0, 80, 150);">https://lists.quantum-espresso.org/mailman/listinfo/users</a>
</pre></blockquote><pre style=" ; ; ; ; ">--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
<a rel="nofollow" href="http://www.impmc.upmc.fr/%7Epaulatto/" style="color: rgb(0, 80, 150);">http://www.impmc.upmc.fr/~paulatto/</a> - <a rel="nofollow" href="https://anharmonic.github.io/" style="color: rgb(0, 80, 150);">https://anharmonic.github.io/</a>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________
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 (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
<a rel="nofollow" href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="color: rgb(0, 80, 150);">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre></blockquote></div><div><font face="Arial" size="2"><br></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><br></p></div></div>