<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr" data-setdir="false"><div><span style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Dear Users and Developers,</span><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">I would like to plot phonons band structure calculated in the following way:</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">scf (pw.x) -> ph (ph.x) -> q2r (q2r.x) -> matdyn (matdyn.x) -> plotband (plotband.x)</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;"><br></div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">and electron band structure calculated in the following way:</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">scf (pw.x) -> nscf (pw.x) -> bands (pw.x) -> bands (bands.x)<br></div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;"><br></div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Of course, both calculations for the same parameters and k-path generated using the xcrysden.</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Unfortunately, I found the difference in the high-symmetry line (please see attachment).</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">For phonons, the line is longer and the positions of K and M are inconsistent with these obtained for electrons.</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;"><br></div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Something is wrong because the high-symmetry line and G-K-M-G positions should be the same. Where could be a mistake?</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;"><br></div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Thank you for your response.</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;"><br></div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">Arthur</div><div style="font-size: small; color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif;">University of Birmingham</div></div><br></div></div></body></html>