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Hi Gulshan,</div>
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It seems that the output file from version 6.5Max do not correspond to the vc-relaxed structure.</div>
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Message: 5<br>
Date: Wed, 5 Mar 2025 18:20:07 +0530<br>
From: Gulshan Kumar <kumargulshan@iitgn.ac.in><br>
To: Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
Cc: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] QE version causing difference<br>
Message-ID:<br>
<CABjxb4TQGZk23wnp9-hCi38TYRXGA3NyqwY4jkgHvLPjr_q06A@mail.gmail.com><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Sure,<br>
<br>
Sorry for not mentioning this earlier: 'I did a vc-relax of my structure,<br>
and I got a difference in the unit cells, so I am using optimized cell<br>
values to calculate the band gap according to respective versions of QE.'<br>
<br>
Here are the files:<br>
<br>
<br>
<br>
On Wed, Mar 5, 2025 at 5:24?PM Giovanni Cantele <<br>
giovanni.cantele@spin.cnr.it> wrote:<br>
<br>
> Do you have input and output files for both cases?<br>
> Giovanni<br>
> --<br>
><br>
> Giovanni Cantele, PhD<br>
> CNR-SPIN<br>
> c/o Dipartimento di Fisica<br>
> Universita' di Napoli "Federico II"<br>
> Complesso Universitario M. S. Angelo - Ed. 6<br>
> Via Cintia, I-80126, Napoli, Italy<br>
> e-mail: giovanni.cantele@spin.cnr.it <giovanni.cantele@spin.cnr.it><br>
> Phone: +39 081 676910<br>
> Skype contact: giocan74<br>
><br>
> ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" id="OWAd708a959-1e39-e830-b519-54978086cdee" class="OWAAutoLink" data-auth="NotApplicable">
http://www.researcherid.com/rid/A-1951-2009</a><br>
> Web page: <a href="https://sites.google.com/view/giovanni-cantele/home" id="OWA81c67eb2-456e-c3ea-c018-fc717caf1140" class="OWAAutoLink" data-auth="NotApplicable">
https://sites.google.com/view/giovanni-cantele/home</a><br>
><br>
><br>
> Il giorno mer 5 mar 2025 alle ore 12:44 Gulshan Kumar via users <<br>
> users@lists.quantum-espresso.org> ha scritto:<br>
><br>
>> Hi everyone,<br>
>><br>
>> I used the 'Program *PWSCF v.6.5Max'* version of Quantum<br>
>> Espresso earlier. I was getting a band gap of 0.38 eV. I switched to '*program<br>
>> PWSCF v.7.3.1*' but got band gap = 0.207 eV for the same pseudopotential<br>
>> and input file. It's a noticeable difference. Can you please help what I<br>
>> should do to understand this?<br>
>><br>
>> Thank you<br>
>> --<br>
>> Gulshan<br>
>><br>
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