Dear Bradly In QE 6.5, this function was already merged. However, your attached "fldos" file does not have the column for the phonon-PDOS.
Could you find the following thing at line 762 of Phonon/PH/matdyn.f90 ? IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat) Best regards, Mitsuaki Kawamura ---------------------------------------------------------------------------- ------ Dr. Mitsuaki Kawamura Ozaki group The Institute for Solid State Physics, Kashiwa, Japan e-mail : mkawam...@issp.u-tokyo.ac.jp ---------------------------------------------------------------------------- ------ From: users <users-boun...@lists.quantum-espresso.org> On Behalf Of Baer, Bradly Sent: Tuesday, August 4, 2020 7:13 AM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] Phonon Density of States by atomic type Actually, I just found this message in the mailing list archive. I must have missed it due to poor word choice while searching originally. https://lists.quantum-espresso.org/pipermail/users/2018-March/040476.html It appears that this functionality was added in 2018, but I am unsure on how to check if this was something that was ever merged into the main distribution of QE(I am using 6.5) or if it is limited to the development branch or even only available through manual patching. Is there some way for me to check or should I just attempt to apply the patch and see what happens? -Brad -------------------------------------------------------- Bradly Baer Graduate Research Assistant, Walker Lab Interdisciplinary Materials Science Vanderbilt University ________________________________________ From: users <mailto:users-boun...@lists.quantum-espresso.org> on behalf of Baer, Bradly <mailto:bradly.b.b...@vanderbilt.edu> Sent: Monday, August 3, 2020 4:49 PM To: Quantum ESPRESSO users Forum <mailto:users@lists.quantum-espresso.org> Subject: Re: [QE-users] Phonon Density of States by atomic type 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 <mailto:nicola.marz...@epfl.ch> Sent: Monday, August 3, 2020 1:03 PM To: Quantum ESPRESSO users Forum <mailto:users@lists.quantum-espresso.org>; Baer, Bradly <mailto:bradly.b.b...@vanderbilt.edu> 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%2Fmaterials project.org%2Fmaterials%2Fmp-830%2F&data=02%7C01%7Cbradly.b.baer%40vanderbil t.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad% 7C0%7C1%7C637320882058656965&sdata=5plLSn7viRAfJTyl9dcsJ48je1tLiFZFWKWFbYLBv yA%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.materi alscloud.org%2Fwork%2Ftools%2Finteractivephonon&data=02%7C01%7Cbradly.b.baer %40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b4506 7fa80faecad%7C0%7C1%7C637320882058666947&sdata=vP7nuIIbYV70Q8LIya0BXvtHckz8S cflXUYaHcKAo0I%3D&reserved=0 that allows you to explore graphically/interactively phonon dispersions https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.materi alscloud.org%2Fdiscover%2F2dstructures%2Fdetails%2FBN&data=02%7C01%7Cbradly. b.baer%40vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab 3b45067fa80faecad%7C0%7C1%7C637320882058671951&sdata=JMJKRseXjrS0XhHYOAw1Vt2 ssaQiy8gafEorMSU%2FOqw%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-ce ntre.eu%2Fquantum-espresso&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C5 798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7 C637320882058676928&sdata=%2FsjsMlROUtaxoKnco%2FvsOPC7BhVwfapv%2BXE9LBbMQf0% 3D&reserved=0) > users mailing list mailto:users@lists.quantum-espresso.org > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quan tum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cbradly.b.baer%4 0vanderbilt.edu%7C5798f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067f a80faecad%7C0%7C1%7C637320882058681919&sdata=6yWNJEf9LjhOeDXk5gTAfCaoio6SUQr %2BcC6yA6mNCGI%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.e pfl.ch%2FMain%2FContact&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C5798 f6a329614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C63 7320882058686910&sdata=87TDATfdevwRUPmFnnS5keUSQM5JGYeKvvuo5DuvuGA%3D&reserv ed=0 https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fnccr-marvel .ch%2Fen%2Fproject&data=02%7C01%7Cbradly.b.baer%40vanderbilt.edu%7C5798f6a32 9614e0a801508d837f72d90%7Cba5a7f39e3be4ab3b45067fa80faecad%7C0%7C1%7C6373208 82058691897&sdata=xvyIlf1ESRHA8WCF9CKMaDQSHWwHLRZvC7i7AMyAyE4%3D&reserved=0 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users