Thank you Paolo for your kind reply and discussion. I would also thank Shimin Zhang for putting up the question so nicely. I also had those questions for some time.
----- Original Message ----- From: "paolo giannozzi" <paolo.gianno...@uniud.it> To: users@lists.quantum-espresso.org Cc: "KRISHNENDU MUKHERJEE" <krishne...@nmlindia.org> Sent: Sunday, February 12, 2023 11:29:57 PM Subject: Re: [QE-users] Symmetry identification difference between QE versions On 12/02/2023 14:08, KRISHNENDU MUKHERJEE wrote: > If some of the symmetry operators are missed, may be the shape and the > size of the Brillouin Zone can change. only if you perform structural optimization, and if your system does not like the initial symmetry Paolo > Can that have an effect on the scf energy calculation? > > Thank you, > Regards, > Krishnendu > > > On 11/02/2023 00:17, Shimin Zhang via users wrote: > > > My question is what could be the factor to cause this arbitrary symmetry > > identification? > > small numerical differences between the true symmetric coordinates and > axis and the almost symmetrical ones you have > > > What is the difference between these two versions of QE in the sense of > > identifying the symmetry? > > nothing important, but it is hard to say more: much may have happened in > the almost 4 years since v.6.4 was released > > > What is the consequence if some symmetry operators are missed? > > more k-points used > > > Can I input the symmetry myself? > > yes, with space groups and Wyckoff positions, but for a supercell it may > be annoying > > Paolo > > > Best, > > Shimin Zhang > > PhD student in University of California, Santa Cruz > > > > > > > > _______________________________________________ > 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) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 _______________________________________________ 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
