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1

General Questions and Answers / Phonon Dispersion Spectrum of GNR (Geometry optimization and mode separation)

« on: April 24, 2019, 02:55 »

Dear all,

I am trying to calculate the phonon spectrum of a 8-dimer armchair graphene nanoribbon by following the example given by: https://docs.quantumwise.com/tutorials/phonon_calcs/phonon_calcs.html.

1. I want to optimize the geometry of the GNR and followed the exact procedure in the tutorial, but ended up with the error messages says: "The underlying configuration must be equal for the input  DynamicMatrix and the object being calculated.".

2. I want to seperate the phonon spectrum calculated into longitudinal, transverse, and flexural modes. Has anyone done this before?

Thank you for your time!

2

General Questions and Answers / Output the Electron Phonon Scattering Rate in Graphene Nanoribbons

« on: February 28, 2019, 16:30 »

Dear all,

I am interested in calculating the electron phonon scattering rate for each possible scattering event in a metallic 10-dimer wide zigzag graphene  nanoribbon. I have followed the tutorial in this link: https://docs.quantumatk.com/tutorials/mobility/mobility.html but did not get the information about the scattering rate/inverse relaxation time information from the VNL lab floor.

Does anyone know how to output the data for the scattering rate for each possible scattering event from the hdf5 file?

Thank you!