Hi, which kind of inconsistency have you observed? Could you please provide two input/output files with the two samplings where you did observe what you judge significant inconsistencies? Giovanni
-- Prof. Giovanni Cantele Dipartimento di Fisica "Ettore Pancini" Universita' degli Studi di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele@unina Phone: +39 081 676910 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno gio 17 lug 2025 alle ore 21:17 Shimin ZHANG via users < users@lists.quantum-espresso.org> ha scritto: > Dear QE community, > > I have a general question about getting consistent result between K 111 > and K gamma sampling. > I have observed this inconsistency in multiple systems, especially the 2D > material. > > I wonder if this problem is numerical, or caused by the gamma trick > assumption which state that the wave function at gamma point has to be > real? If this problem is not numerical, does that mean the atomic structure > constructed somehow break the boundary condition? > > I am looking forward to hear more insight about it. > > Best, > Shimin > ______________ > PhD candidate, > Department of Materials science and Engineering, > University of Wisconsin, Madison > > _______________________________________________________________________________ > 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
