[Pw_forum] why K-X point of phonon dispersion is wrong?
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri May 6 13:51:26 CEST 2011
Hi,
First of all I would recommend the use of PlotPhon utility to plot phonon
dispersion relations. For this one you have to have calculated interatomic force
constants matrix (*.fc) file.
Regarding your particular question: you should choose K(0.75,0.75,0), then from
the K point go to the X point (1, 1, 0) which is equivalent to
the X(1,0,0) point. Then from the X(1,0,0) to the Gamma (0,0,0) point.
Dashed line just means that we can continue in this direction to match phonons
at the X point (i.e. it is an intermediate point from the Gamma to the X point)
.
Please also provide your affiliation.
Bests,
Eyvaz
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
________________________________
From: lucking-pine <songsong19840614 at gmail.com>
To: Pw_forum at pwscf.org
Sent: Fri, May 6, 2011 2:50:16 PM
Subject: [Pw_forum] why K-X point of phonon dispersion is wrong?
My pwscf is used in calculating Si phonon dispersion.The trend of picture in
most special Symmetry is right.But the only K-X is wrong.I use Xcrysden to
get K-point.
I found most paper is dash line in 'K' point.So what is mean? Please anyone
could tell me! Thanks!
The attachment is my picture and reference paper.
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