[QE-users] Difference in k-path for electron and phonon bands
Arthur Arthur
arthur.student at yahoo.com
Wed Oct 19 08:58:10 CEST 2022
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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