One is crystal, the other is cartesian. Cheers, Vahid
Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University Halifax, Canada > On Sep 28, 2025, at 8:49 AM, wenusaras <wenusa...@uom.lk> wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > > Dear QE users, > > I am new to Quantum ESPRESSO and working on a 2D material (ibrav = 8) > using QE v7.2. > For a band-structure calculation I provided the following path in the > pw.scf bands input: > > K_POINTS crystal_b > 5 > 0.00 0.00 0.00 10 > 0.50 0.00 0.00 10 > 0.50 0.50 0.00 10 > 0.00 0.50 0.00 10 > 0.00 0.00 0.00 10 > > The SCF run completed, and I then executed bands.x. > However, the bands.x output lists different high-symmetry points: > > Reading collected, re-writing distributed wavefunctions > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 > high-symmetry point: 0.5000 0.0000 0.0000 x coordinate 0.5000 > high-symmetry point: 0.5000 1.7459 0.0000 x coordinate 2.2459 > high-symmetry point: 0.0000 1.7459 0.0000 x coordinate 2.7459 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 4.4918 > > My goal is to obtain the band structure along exactly the k-path > specified in the input file, but the output shows different coordinates > (e.g., 1.7459 instead of 0.5). > > Could someone clarify why bands.x is changing the path and how I can > ensure the high symmetry points match with the input? > > Thank You in advance > Wenusara Satheekshana > _______________________________________________________________________________ > 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
