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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
