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Nicola,</div>
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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. </div>
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I will take a look at the links you provided and I appreciate you taking the time to write your reply.</div>
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Thanks,</div>
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Brad </div>
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Bradly Baer</div>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline!important">Graduate Research Assistant, Walker Lab</span><br>
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<span style="font-family:Calibri,Arial,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline!important">Interdisciplinary Materials Science</span><br>
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Vanderbilt University</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Nicola Marzari <nicola.marzari@epfl.ch><br>
<b>Sent:</b> Tuesday, March 24, 2020 5:36 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; Baer, Bradly <bradly.b.baer@Vanderbilt.Edu><br>
<b>Subject:</b> Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN</font>
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Dear Bradly,<br>
<br>
without seeing the image (wasn't there in the google folder) the obvious <br>
guess is that phonons in polar materials require a special treatment - <br>
maybe have a look at <br>
<a href="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">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</a>
or <br>
<a href="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">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><br>
<br>
A summary by Paolo Giannozzi on using PHonon is here:<br>
<a href="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">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</a><br>
<br>
nicola<br>
<br>
<br>
<br>
On 24/03/2020 23:27, Baer, Bradly wrote:<br>
> Hello everyone,<br>
> <br>
> I am attempting to generate the phonon dispersion plot for ZincBlende <br>
> GaN. The highest frequency optical band of the dispersion is producing <br>
> the wrong result at the gamma point. The rest of the dispersion looks <br>
> correct for the most part. Below is a link to a google drive folder <br>
> with a copy of my current input and output files. It also has an image <br>
> of the dispersion as plotted by plotbands.x. I also tried the same <br>
> calculation in SiC and saw the same issue at the gamma point (both are <br>
> FCC). Am I doing something incorrectly that would cause an issue at the <br>
> gamma point only? I appreciate any advice on the matter.<br>
> <br>
> <a href="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">
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> <br>
> Thanks,<br>
> Brad<br>
> <br>
> --------------------------------------------------------<br>
> Bradly Baer<br>
> Graduate Research Assistant, Walker Lab<br>
> Interdisciplinary Materials Science<br>
> Vanderbilt University<br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
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-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
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