[QE-users] Visualizing Phonon Modes

[Baer, Bradly]

Hello all,

I have a phonon calculation that I am attempting to visualize.  I tried the interactive phonon visualizer tool hosted on materials toolbox and the results looked good.  I then learned that QE has some native tools for this as well; using the *.dyn file from the ph.x code I can run dynmat.x to generate a file viewable in xcrysden.  All this appears to be working, no errors etc.

The problem is that when I open the resulting file in xcrysden and display the output as forces (this per the tutorial I found on the topic), the modes don’t look right.  For example modes 1-3 do not look like TA/LA modes and are pointing in diagonal directions rather than being aligned with the axes.  Am I doing something wrong or am I misunderstanding what the QE-output .axsf file is meant to represent?

I’ve attached an sample dynmat.out and corresponding asxf file also produced by dynmat.x.


Thanks,
Brad

--------------------------------------------------------
Bradly Baer
Graduate Student Teaching Assistant , Interdisciplinary Materials Science
Vanderbilt University
bradly.b.baer at Vanderbilt.Edu<mailto:bradly.b.baer at Vanderbilt.Edu>


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