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

[Marcelo Falcão de Oliveira]

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.
>
> Arthur
> University of Birmingham
>
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-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
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