On 24/03/2020 23:54, Baer, Bradly wrote:
Nicola,
The image is in the outputs folder as "gan.phonons.bands.ps" That is the
native output from the plotbands.x code as far as I know. It is
possible that it has been slow to finish uploading from my computer to
the google drive though.
Thanks - it's there now, but it wasn't before - there were much fewer
files. Anyhow, the LO-TO splitting is exactly the issue. Plenty of
literature, but start from that listed.
nicola
I will take a look at the links you provided and I appreciate you taking
the time to write your reply.
Thanks,
Brad
--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University
------------------------------------------------------------------------
*From:* Nicola Marzari <[email protected]>
*Sent:* Tuesday, March 24, 2020 5:36 PM
*To:* Quantum ESPRESSO users Forum <[email protected]>;
Baer, Bradly <[email protected]>
*Subject:* Re: [QE-users] Issue with highest frequency optical band
phonons at gamma point in GaN
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://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Fprb%2Fabstract%2F10.1103%2FPhysRevB.43.7231&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856438833&sdata=Gj4zzJGY%2F4QRFV6oBN83EmExNE%2F4LNuH3O7RgByRyFA%3D&reserved=0
or
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fjournals.aps.org%2Frmp%2Fabstract%2F10.1103%2FRevModPhys.73.515&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856438833&sdata=neMQPei1nhq7HnGSESWkLMzfvGC6bJ2XZP3l3U9Qtig%3D&reserved=0
A summary by Paolo Giannozzi on using PHonon is here:
https://nam04.safelinks.protection.outlook.com/?url=http:%2F%2Fwww.fisica.uniud.it%2F~giannozz%2FQE-Tutorial%2F&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828&sdata=BMa2Mv%2Fr2wT9iCutYqRRcMugfMEBkvJTUAj9LKjXOxw%3D&reserved=0
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://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Fopen%3Fid%3D13WDzUBL3DNwasxsDR1gz47MIDh8LtMLZ&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828&sdata=%2BhHaIluljELkLOzsNDmP%2F2YfhboZrcCUGdBv7XhrCPc%3D&reserved=0
Thanks,
Brad
--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University
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Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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