<html><head></head><body><div class="ydpaba4cdf7yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div></div>
<div><br></div><div dir="ltr" data-setdir="false">Thank you very much for your response.</div><div dir="ltr" data-setdir="false">I have resolved this problem by using <span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">q-point coordinates in 2 pi/a units.</span></span></div><div dir="ltr" data-setdir="false"><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br></span></span></div><div dir="ltr" data-setdir="false"><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Best Regards</span></span></div><div dir="ltr" data-setdir="false"><span><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">Arthur</span></span></div>
</div><div id="yahoo_quoted_6594463799" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
W środa, 19 października 2022 13:22:06 CEST, Marcelo Falcão de Oliveira <marcelo.falcao@usp.br> napisał(-a):
</div>
<div><br></div>
<div><br></div>
<div><div id="yiv8101954517"><div><div dir="ltr">Dear Arthur,<div><br clear="none"></div><div> 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.</div><div><br clear="none"></div><div>Best regards,</div></div><br clear="none"><div class="yiv8101954517gmail_quote"><div dir="ltr" class="yiv8101954517gmail_attr">Em qua., 19 de out. de 2022 às 03:59, Arthur Arthur via users <<a rel="nofollow noopener noreferrer" shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" target="_blank" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> escreveu:<br clear="none"></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;" class="yiv8101954517gmail_quote"><div id="yiv8101954517yqt67861" class="yiv8101954517yqt3662301013"><div><div style="font-family:Helvetica, Arial, sans-serif;font-size:16px;"><div dir="ltr"><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 clear="none"></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 clear="none"></div><div style="font-size:small;color:rgb(34,34,34);font-family:Arial, Helvetica, sans-serif;"><br clear="none"></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 clear="none"></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 clear="none"></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 clear="none"></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 clear="none"></div></div></div></div>_______________________________________________<br clear="none">
The Quantum ESPRESSO community stands by the Ukrainian<br clear="none">
people and expresses its concerns about the devastating<br clear="none">
effects that the Russian military offensive has on their<br clear="none">
country and on the free and peaceful scientific, cultural,<br clear="none">
and economic cooperation amongst peoples<br clear="none">
_______________________________________________<br clear="none">
Quantum ESPRESSO is supported by MaX (<a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="http://www.max-centre.eu">www.max-centre.eu</a>)<br clear="none">
users mailing list <a rel="nofollow noopener noreferrer" shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" target="_blank" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br clear="none">
<a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br clear="none"></div>-- <br clear="none"><div dir="ltr" class="yiv8101954517gmail_signature"><div dir="ltr"><span style="font-size:12.8px;">Marcelo Falcão de Oliveira</span><br clear="none" style="font-size:12.8px;"><span style="font-size:12.8px;">Professor Associado</span><br clear="none" style="font-size:12.8px;"><span style="font-size:12.8px;">Departamento de Engenharia de Materiais</span><br clear="none" style="font-size:12.8px;"><span style="font-size:12.8px;">EESC - USP</span><br clear="none" style="font-size:12.8px;"><div dir="ltr" style="font-size:12.8px;">Av. João Dagnone, 1100, Jd. Sta Angelina</div><div dir="ltr" style="font-size:12.8px;">CEP: 13563-120, São Carlos - SP - Brasil</div><span style="font-size:12.8px;">e-mail: </span><a rel="nofollow noopener noreferrer" shape="rect" ymailto="mailto:marcelo.falcao@usp.br" target="_blank" href="mailto:marcelo.falcao@usp.br" style="font-size:12.8px;">marcelo.falcao@usp.br</a><br clear="none" style="font-size:12.8px;"><span style="font-size:12.8px;">Fone: (16) 3373-9583</span><br clear="none" style="font-size:12.8px;"><span style="font-size:12.8px;">Fax: (16) 3373-9590</span><br clear="none" style="font-size:12.8px;"><span style="font-size:12.8px;">Agenda: </span><a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week" style="font-size:12.8px;">http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week</a><br clear="none"></div></div>
</div></div></div>
</div>
</div></body></html>