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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!
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!