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
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