[QE-users] QE version causing difference (Gulshan Kumar)

[EDUARDO ARIEL MENENDEZ PROUPIN]

Hi Gulshan,
It seems that the output file from version 6.5Max do not correspond to the vc-relaxed structure.

Eduardo A. Menéndez Proupin
Departamento de Física Aplicada I
Universidad de Sevilla
Teléfono: +34 9554 20231
https://personal.us.es/emenendez/
https://personal.us.es/emenendez/docencia/

________________________________


Message: 5
Date: Wed, 5 Mar 2025 18:20:07 +0530
From: Gulshan Kumar <kumargulshan at iitgn.ac.in>
To: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] QE version causing difference
Message-ID:
        <CABjxb4TQGZk23wnp9-hCi38TYRXGA3NyqwY4jkgHvLPjr_q06A at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

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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