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"
<[email protected]>; *Date:* Sun, Aug 28, 2022 06:51 PM *To:*
"users"<[email protected]>; *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"
<[email protected]>; *Date:* Sun, Aug 28, 2022 06:24 PM *To:*
"users"<[email protected]>; *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/>_______________________________________________
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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
[email protected]
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
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
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)
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