Re: [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 
Web of 
Science Research ID: F-1905-2016 
-- 
Original -- *From:* "Quantum ESPRESSO users Forum" 
https://www.scopus.com/authid/detail.uri?authorId=54944118000>Web of 
Science Research ID: F-1905-2016 
-- 
Original -- *From:* "Quantum ESPRESSO users Forum" 
https://www.scopus.com/authid/detail.uri?authorId=54944118000>Web of 
Science Research ID: F-1905-2016 
___
 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 
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...@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...@lists.quantum-espresso.org 
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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

[Lorenzo Paulatto]

Let me  be clear. My question actually is "Can QE  project selected electronic 

states of selected atoms into the first Brillouin Zone?"

Dear Jibao,
if you come from a quantum chemistry background, or if you have only 
ever used localized basis-set codes (gaussian, siesta,... ) you expect 
to be able to assign a wavefunction to an atom. But Quantum ESPRESSO 
(like VASP, Abinit,... ) is a plane-waves basis code, where it is very 
clear that valence electrons cannot be assigned to a specific atom, they 
are all infinitely delocalized in real space (but to some extent 
localized in reciprocal space).


I guess the answer is "no". Quantum ESPRESSO cannot do what you ask.

In order to help intuition, people using plane waves sometimes do the 
opposite: transformdelocalized crystal wavefunction into real space 
functions in order to associate electronic bands with their chemical 
"character". This can be done dirty and quick with projwfc using atomic 
wavefunctions, or properly and not so easy with Wannier functions.


kind regards



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" ;
*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) 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" ;
*Date:* Sun, Aug 28, 2022 06:24 PM
*To:* "users";
*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 coop

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

[Stefano Baroni]

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  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" ;
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) 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" 
<mailto:lorenzo.paula...@cnrs.fr>;
Date: Sun, Aug 28, 2022 06:24 PM
To: 
"users"<mailto:users@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<http://www.max-centre.eu>)
users mailing list 
users@lists.quantum-espresso.org<mailto:users@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

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

[Jibiao Li]

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

Web of Science Research ID: F-1905-2016





 




-- Original --
From:   
 "Quantum ESPRESSO users Forum" 
   
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 list 
users@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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

[Lorenzo Paulatto]

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" ;
*Date:* Sun, Aug 28, 2022 06:24 PM
*To:* "users";
*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...@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...@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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

[Jibiao Li]

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

Web of Science Research ID: F-1905-2016





 




-- Original --
From:   
 "Quantum ESPRESSO users Forum" 
   
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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

[Lorenzo Paulatto]

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 



Web of Science Research ID: F-1905-2016 





___
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
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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

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

[Jibiao Li]

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

Web of Science Research ID: F-1905-2016





 ___
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users