Thank you very much for your response.I have resolved this problem by using q-point coordinates in 2 pi/a units. Best RegardsArthur W środa, 19 października 2022 13:22:06 CEST, Marcelo Falcão de Oliveira <[email protected]> napisał(-a): Dear Arthur, I agree with Giovanni. Notice that ph.x uses q vectors in units of 2pi/a0 therefore I think you should use the option tpiba_b for your k vectors in pw.x. Best regards, Em qua., 19 de out. de 2022 às 03:59, Arthur Arthur via users <[email protected]> escreveu:
Dear Users and Developers,I would like to plot phonons band structure calculated in the following way:scf (pw.x) -> ph (ph.x) -> q2r (q2r.x) -> matdyn (matdyn.x) -> plotband (plotband.x) and electron band structure calculated in the following way:scf (pw.x) -> nscf (pw.x) -> bands (pw.x) -> bands (bands.x) Of course, both calculations for the same parameters and k-path generated using the xcrysden.Unfortunately, I found the difference in the high-symmetry line (please see attachment).For phonons, the line is longer and the positions of K and M are inconsistent with these obtained for electrons. Something is wrong because the high-symmetry line and G-K-M-G positions should be the same. Where could be a mistake? Thank you for your response. ArthurUniversity of Birmingham _______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta AngelinaCEP: 13563-120, São Carlos - SP - Brasile-mail: [email protected] Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
