These line do not appear in the input that you sent.
kind regards
On 18/07/2024 10:47, NAIMI SALMA wrote:
I also noticed in the output file of the nscf the following warning:
Reading input from nscf.in
Warning: card U NI1-3D 5.2644 ignored
Warning: card U NI2-3D 5.2644 ignored
Could that be the reason?
------------------------------------------------------------------------
*From:* NAIMI SALMA <[email protected]>
*Sent:* Tuesday, July 9, 2024 2:28 PM
*To:* Quantum ESPRESSO users Forum <[email protected]>
*Subject:* Re: [QE-users] Issue with NiO Band Structure Alignment
Using Hubbard Correction
I normally expect E-Ef to be at 0 eV or around it as seen in previous
studies in the literature.
------------------------------------------------------------------------
*From:* users <[email protected]> on behalf of
Lorenzo Paulatto <[email protected]>
*Sent:* Tuesday, July 9, 2024 2:22 PM
*To:* [email protected] <[email protected]>
*Subject:* Re: [QE-users] Issue with NiO Band Structure Alignment
Using Hubbard Correction
On 09/07/2024 15:08, NAIMI SALMA wrote:
Dear Lorenzo,
I extracted Efermi (Ef) from the output then I plotted E-Ef and I got
this plot
As you see here the E-Ef is not aligned with zero. How can I fix this
plz?
Hello, the picture is perfectly fine for me. Where would you expect
the Fermi energy to be?
Kind regards
------------------------------------------------------------------------
*From:* users <[email protected]>
<mailto:[email protected]> on behalf of
Lorenzo Paulatto <[email protected]>
<mailto:[email protected]>
*Sent:* Tuesday, July 9, 2024 1:50 PM
*To:* [email protected]
<mailto:[email protected]>
<[email protected]>
<mailto:[email protected]>
*Subject:* Re: [QE-users] Issue with NiO Band Structure Alignment
Using Hubbard Correction
Hello,
if I understand correctly your question, bands are not aligned with
the Fermi energy at zero. The alignment is consistent with having an
average vanishing electrostatic potential. If you want to have E_f at
zero, you need to get the value of E_f from the output file and
translate the bands up (or down) but the correct amount.
kind regards
On 09/07/2024 12:08, NAIMI SALMA wrote:
Dear all,
I am writing to follow up on the issue I previously reported. I am
still awaiting a response regarding this problem, which persists
consistently. Additionally, I want to mention that this issue occurs
exclusively with GGA+U and not with GGA.
------------------------------------------------------------------------
*From:* users <[email protected]>
<mailto:[email protected]> on behalf of NAIMI
SALMA <[email protected]> <mailto:[email protected]>
*Sent:* Sunday, June 30, 2024 3:47 PM
*To:* [email protected]
<mailto:[email protected]>
<[email protected]>
<mailto:[email protected]>
*Subject:* [QE-users] Issue with NiO Band Structure Alignment Using
Hubbard Correction
I want to plot the band structure of AFM NiO with and without the
Hubbard correction. When I added the Hubbard correction, I plotted
E-Efermi, but the valence band maximum is below 0 eV (around -1.8
eV). I don't know how to correct this to align it with 0 eV.
I attached just the scf.in file (for the nscf file I added just the
nbnd and for band.in I added nband and changed the the k-points to
crystal_b)
Could you please guide me on what might be the issue?
---------------------------------------------------------------------------
Salma NAIMI
Mohammed 5 University
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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--
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/~paulatto/> - https://anharmonic.github.io/
<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
<http://www.max-centre.eu>)
users mailing [email protected]
<mailto:[email protected]>
https://lists.quantum-espresso.org/mailman/listinfo/users
<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/~paulatto/> - https://anharmonic.github.io/
<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
--
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
