[QE-users] Difference in k-path for electron and phonon bands

[Arthur Arthur]

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 <marcelo.falcao at usp.br> 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 <users at lists.quantum-espresso.org> 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
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