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?
; ;
*Date:* Sun, Aug 28, 2022 06:51 PM
*To:* "users";
*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.
arbi
;
Date: Sun, Aug 28, 2022 06:51 PM
To: "users";
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)
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
ttps://publons.com/researcher/2283103/jibiao-li/>
-- Original --
*From:* "Quantum ESPRESSO users Forum" ;
*Date:* Sun, Aug 28, 2022 06:24 PM
*To:* "users";
*Subject:* Re: [QE-users] Can QE project selected electronic states of
select
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
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, proje
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 projec
