[QE-users] Can QE project selected electronic states of selected atoms into the k-space?

[Jibiao Li]

Dear Dr. Lorenzo Paulatto, 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?Whether QE generate 3D band structures projected onto selected states of selected atoms? The latter question is more relevant to my concern. I look forward to receiving your reply.

Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100



Scopus Research ID: 54944118000

Web of Science Research ID: F-1905-2016

 On 28/08/2022 12:57, Jibiao Li wrote: Dear Lorenzo Let me be clear. My question actually is "Can QE  project selected electronic states of selected atoms into the first Brillouin Zone?"Best ------------------------------------------------------------------------ Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 <https://www.scopus.com/authid/detail.uri?authorId=54944118000>Web of Science Research ID: F-1905-2016 <https://publons.com/researcher/2283103/jibiao-li/>------------------ Original ------------------ *From:* "Quantum ESPRESSO users Forum" <lorenzo.paula... at cnrs.fr>; *Date:* Sun, Aug 28, 2022 06:51 PM *To:* "users"<users at lists.quantum-espresso.org>; *Subject:* Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?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.> Clearly wave-functions are things in the real space not the momentum space.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).cheers On 28/08/2022 12:43, Jibiao Li wrote: Dear Lorenzo, Thank you for your reply, but my question is "Can QEproject selected electronic states of selected atoms into the momentum space?" Clearly wave-functions are things in the real space not the momentum space.Regards ------------------------------------------------------------------------ Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 <https://www.scopus.com/authid/detail.uri?authorId=54944118000>Web of Science Research ID: F-1905-2016 <https://publons.com/researcher/2283103/jibiao-li/>------------------ Original ------------------ *From:* "Quantum ESPRESSO users Forum" <lorenzo.paula... at cnrs.fr>; *Date:* Sun, Aug 28, 2022 06:24 PM *To:* "users"<users at lists.quantum-espresso.org>; *Subject:* Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?Dear Jibiao, 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.kind regards On 28/08/2022 12:13, Jibiao Li wrote: Dear All, 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. May I  project either all or selected electronic states of selected atoms into the k-space in QE?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 Scopus Research ID: 54944118000 <https://www.scopus.com/authid/detail.uri?authorId=54944118000>Web of Science Research ID: F-1905-2016 <https://publons.com/researcher/2283103/jibiao-li/>_______________________________________________ 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... at lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 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... at lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 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... at lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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