Dear Bradly; The function to compute partial phonon is developed by Mitsuaki Kawamura. Please see the link:
https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -------------------------------------- Email:[email protected]<mailto:[email protected]>u<mailto:[email protected]> Phone: +1-215-906-23-92 ________________________________ From: users <[email protected]> on behalf of Baer, Bradly <[email protected]> Sent: Monday, August 3, 2020 5:49 PM To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] Phonon Density of States by atomic type [EXTERNAL SENDER - PROCEED CAUTIOUSLY] Professor Marzari, I had generally followed the process of pw.x -> ph.x -> q2r.x ->Matdyn.x(dos)/matdyn.x(dispersion) -> plot. I am assuming that is what you mean by interpolating to build the DOS myself? Would you have any recommendations on resources/references to extend that process into obtaining the contributions from each atomic type? To Pietro: I just went back and looked through some output files and I was unable to find the information you were referring to. My .dos file only has two columns. Below is both the input and output from the dos matdyn.x calculation. Perhaps I am doing something wrong? INPUT - GaNMatdyn.in &input asr='simple', flfrc='GaN444.fc', dos=.true. fldos='phonon.dos', nk1=50, nk2=50, nk3=50 / OUTPUT -1.6359E+02 0.0000E+00 -1.6259E+02 5.7394E-05 . . . . 6.9341E+02 1.6180E-05 6.9441E+02 0.0000E+00 -Brad -------------------------------------------------------- Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ________________________________ From: Nicola Marzari <[email protected]> Sent: Monday, August 3, 2020 1:03 PM To: Quantum ESPRESSO users Forum <[email protected]>; Baer, Bradly <[email protected]> Subject: Re: [QE-users] Phonon Density of States by atomic type On 03/08/2020 18:39, Baer, Bradly wrote: > Hello, > > I was consulting the reference materials on materialsproject.org > <https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaterialsproject.org%2Fmaterials%2Fmp-830%2F&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=bv9GSN8yKAoo5CMizuZAgkP0yaGPSRyKxzr0bgKtawI%3D&reserved=0> > for a semiconductor. > In the section on phonon results, they had the phonon density of states > plotted with the contributions of each type of atom as well as the total > DOS. I have calculated the DOS of a system before using QE, but only > did the total DOS of the system. Does QE have the capability to give > similar results? > > Thanks, > Brad Dear Brad, for phonons I do not think there is any ready-made tool (but I could be wrong). For phonon dispersions, we have implemented an online phonon visulizer, based on the code by Henrique Miranda: https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialscloud.org%2Fwork%2Ftools%2Finteractivephonon&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=1T2HLQ694J5aEvZ%2FLgQP50VfjNfQ6qhsGa5QOZwfIL8%3D&reserved=0 that allows you to explore graphically/interactively phonon dispersions https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materialscloud.org%2Fdiscover%2F2dstructures%2Fdetails%2FBN&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=Bgt18WK%2BonmwRVsgdpE3ciA6RnG6W7F9z8KoDxyEBAM%3D&reserved=0 For the phonon DOS, if you have done a calculation with QE, you can at zero cost interpolate/diagonalize the dynamical matrices on fine q meshes, and build the DOS yourself. But maybe others have some tool ready to use. nicola > > -------------------------------------------------------- > 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=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=Jt03%2Bj5ro6IG5HmpkwSHFewqTqwjbvevDrJ12BFWXQk%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%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344701373&sdata=trXbPWimeCUbXATkySwKXlyumFon6BRMt2ZbuzaretU%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%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344711366&sdata=69b6UN%2Bwxc8IsOtHrgcqaQNdClTXzhGhly1KVsplAHU%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%7C7bea9744135d4f07c63808d837d794f5%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C0%7C637320746344711366&sdata=9OHzfiEysajwA5%2F7XWa6rBCi9vaVOFqPVVBLjF%2B5H5c%3D&reserved=0
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