[QE-users] QE version causing difference

[Gulshan Kumar]

Sure,

Sorry for not mentioning this earlier: 'I did a vc-relax of my structure,
and I got a difference in the unit cells, so I am using optimized cell
values to calculate the band gap according to respective versions of QE.'

Here are the files:



On Wed, Mar 5, 2025 at 5:24 PM Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Do you have input and output files for both cases?
> Giovanni
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno mer 5 mar 2025 alle ore 12:44 Gulshan Kumar via users <
> users at lists.quantum-espresso.org> ha scritto:
>
>> Hi everyone,
>>
>> I used the 'Program *PWSCF v.6.5Max'* version of Quantum
>> Espresso earlier. I was getting a band gap of 0.38 eV. I switched to '*program
>> PWSCF v.7.3.1*' but got band gap = 0.207 eV for the same pseudopotential
>> and input file. It's a noticeable difference. Can you please help what I
>> should do to understand this?
>>
>> Thank you
>> --
>> Gulshan
>>
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