[QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction

[Lorenzo Paulatto]

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 <salma_naimi at um5.ac.ma>
> *Sent:* Tuesday, July 9, 2024 2:28 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *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 <users-bounces at lists.quantum-espresso.org> on behalf of 
> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> *Sent:* Tuesday, July 9, 2024 2:22 PM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *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 <users-bounces at lists.quantum-espresso.org> 
>> <mailto:users-bounces at lists.quantum-espresso.org> on behalf of 
>> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr> 
>> <mailto:lorenzo.paulatto at cnrs.fr>
>> *Sent:* Tuesday, July 9, 2024 1:50 PM
>> *To:* users at lists.quantum-espresso.org 
>> <mailto:users at lists.quantum-espresso.org> 
>> <users at lists.quantum-espresso.org> 
>> <mailto:users at lists.quantum-espresso.org>
>> *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 <users-bounces at lists.quantum-espresso.org> 
>>> <mailto:users-bounces at lists.quantum-espresso.org> on behalf of NAIMI 
>>> SALMA <salma_naimi at um5.ac.ma> <mailto:salma_naimi at um5.ac.ma>
>>> *Sent:* Sunday, June 30, 2024 3:47 PM
>>> *To:* users at lists.quantum-espresso.org 
>>> <mailto:users at lists.quantum-espresso.org> 
>>> <users at lists.quantum-espresso.org> 
>>> <mailto:users at lists.quantum-espresso.org>
>>> *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
>>> 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 listusers at lists.quantum-espresso.org  <mailto:users at lists.quantum-espresso.org>
>>> 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  <http://www.max-centre.eu>)
>> users mailing listusers at lists.quantum-espresso.org  <mailto:users at lists.quantum-espresso.org>
>> 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 listusers 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/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240718/487794d9/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 25056 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240718/487794d9/attachment.png>