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

Sun Aug 28 13:10:16 CEST 2022

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

___
Stefano Baroni, Trieste -- http://stefano.baroni.me

On 28 Aug 2022, at 12:58, Jibiao Li <jibiaoli at foxmail.com> 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/>

<https://publons.com/researcher/2283103/jibiao-li/>

------------------ Original ------------------
From: "Quantum ESPRESSO users Forum" <lorenzo.paulatto 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 QE  project 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.paulatto at cnrs.fr><mailto:lorenzo.paulatto at cnrs.fr>;
Date: Sun, Aug 28, 2022 06:24 PM
To: "users"<users at lists.quantum-espresso.org><mailto: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/>

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_______________________________________________
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<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org<mailto:users 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/<http://www.impmc.upmc.fr/%7Epaulatto/> - 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 list users at lists.quantum-espresso.org
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