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

[Giovanni Cantele]

Dear Arthur,

maybe it would be easier to help you looking at at least part of the input
files. However, one possible explanation could be that you are using the
same coordinates of the k or q points in both calculations, but by default
one expects some units, the other, different units. For example, as far as
I remember (to be checked), matdyn.x requires q-point coordinates in 2 pi /
a units, in the case, is that you have provided in the input?

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mer 19 ott 2022 alle ore 08:58 Arthur Arthur via users <
users at lists.quantum-espresso.org> ha scritto:

> 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
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221019/f64cc12f/attachment.html>