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

[Nicola Marzari]

On 03/08/2020 18:39, Baer, Bradly wrote:
> Hello,
> 
> I was consulting the reference materials on materialsproject.org 
> <https://materialsproject.org/materials/mp-830/> 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://www.materialscloud.org/work/tools/interactivephonon
that allows you to explore graphically/interactively phonon dispersions
https://www.materialscloud.org/discover/2dstructures/details/BN

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
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project