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.b...@vanderbilt.edu<mailto:bradly.b.b...@vanderbilt.edu>
dynmat.out
Description: dynmat.out
AlN-GaN.axsf
Description: AlN-GaN.axsf
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