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 <kumarguls...@iitgn.ac.in> To: Giovanni Cantele <giovanni.cant...@spin.cnr.it> Cc: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] QE version causing difference Message-ID: <cabjxb4tqgzk23wnp9-hci38tyrxga3nyqwy4jkghvlpjr_q...@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.cant...@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.cant...@spin.cnr.it <giovanni.cant...@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@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 >> >> _______________________________________________________________________________ >> The Quantum ESPRESSO Foundation stands in solidarity with all civilians >> worldwide who are victims of terrorism, military aggression, and >> indiscriminate warfare. >> >> -------------------------------------------------------------------------------- >> Quantum ESPRESSO is supported by MaX >> (www.max-centre.eu<http://www.max-centre.eu>) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250305/2bbd7605/attachment.html> -------------- next part -------------- A non-text attachment was scrubbed... Name: input.in Type: application/octet-stream Size: 1690 bytes Desc: not available URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250305/2bbd7605/attachment.obj> -------------- next part -------------- A non-text attachment was scrubbed... Name: 6.5maxoutput.out Type: application/octet-stream Size: 302454 bytes Desc: not available URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250305/2bbd7605/attachment-0001.obj> -------------- next part -------------- A non-text attachment was scrubbed... Name: v.7.3.1output.out Type: application/octet-stream Size: 1027815 bytes Desc: not available URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250305/2bbd7605/attachment-0002.obj> ------------------------------ Subject: Digest Footer _______________________________________________ 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 list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 212, Issue 5 *************************************
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