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

[Lorenzo Paulatto]

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> on behalf of 
> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> *Sent:* Tuesday, July 9, 2024 1:50 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
>
> 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
>>
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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)
> 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
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