Dear Bradly,
without seeing the image (wasn't there in the google folder) the obvious
guess is that phonons in polar materials require a special treatment -
maybe have a look at
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.7231 or
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.73.515
A summary by Paolo Giannozzi on using PHonon is here:
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/
nicola
On 24/03/2020 23:27, Baer, Bradly wrote:
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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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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