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.
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 > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828&sdata=PIcqGP0L1fFwxh%2B3WF01FMf%2FT8ONYii8sRCK0q0AWHk%3D&reserved=0) > users mailing list [email protected] > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828&sdata=QDznYjOouebGygZQLDUakx5Q1%2FxPMb9ixXjHbAEKnxQ%3D&reserved=0 > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftheossrv1.epfl.ch%2FMain%2FContact&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828&sdata=ZaLgwwXbWsRrttalzyKTgkUWYo6fdJ9lFxAMnZKDPHk%3D&reserved=0 https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fnccr-marvel.ch%2Fen%2Fproject&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7Cf6d82383087c4065e82a08d7d043c71f%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637206861856448828&sdata=Nvlh0tzDA8iAHWdaVIc5pHFcLjdgHjSUp10rvZ6XfyY%3D&reserved=0
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