[QE-users] Phonon Density of States by atomic type

[Baer, Bradly]

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 <nicola.marzari at epfl.ch>
Sent: Monday, August 3, 2020 1:03 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Baer, Bradly <bradly.b.baer at 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%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
>
>
>
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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