<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Dear Bo,</span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
as long as you can properly characterize the band, it is not hard to do: you can use matdyn.x to compute the phonon in a dense grid of q-points, you can generate it with pw.x or with the kpoint.x utility. Then load the grid in matlab or octave or similar and integrate it properly. Since some time ago, the matdyn code produce a *.gp code which is very practical for this kind of analysis.</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
The problem is deciding which is band X, as soon as they start to cross deciding which is which is not trivial. There is an option in matdyn to assign the phonon bands order using eigenvectors continuity. However, this method works well for high-symmetry lines, but may be not so robust when doing a 3D grid of points. Yet, it is worth trying.</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
Provided all these difficulties, in many case and as long as you are interested in a phonon band that is well separated from the others there may be no problem at all. Finally, you can think of a specific criteria to discriminate the bands in a specific material, but implementing it is up to you. </div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
bests</div><div><br></div>-- <br><div>Dr. Lorenzo Paulatto </div><div>IdR @ IMPMC -- CNRS & Université Paris 6</div><div>phone: +33 (0)1 44275 084 / skype: paulatz</div><div>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</div><br>