[QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

[Baer, Bradly]

Hello everyone,

I am attempting to generate the phonon dispersion plot for ZincBlende GaN.  The highest frequency optical band of the dispersion is producing the wrong result at the gamma point.  The rest of the dispersion looks correct for the most part.  Below is a link to a google drive folder with a copy of my current input and output files.  It also has an image of the dispersion as plotted by plotbands.x.  I also tried the same calculation in SiC and saw the same issue at the gamma point (both are FCC).  Am I doing something incorrectly that would cause an issue at the gamma point only?  I appreciate any advice on the matter.

https://drive.google.com/open?id=13WDzUBL3DNwasxsDR1gz47MIDh8LtMLZ

Thanks,
Brad

--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University


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