[DFTB-Plus-User] Phonon Mode Calculations

Lachlan Oberg u5805496 at anu.edu.au
Mon Jul 24 07:31:51 CEST 2017


I have two questions regarding the MODES algorithm used to calculate phonon modes. Firstly, what method does it use to calculate the eigenmodes given the Hessian? Secondly, what part of the .skf files is required to determine the Hessian? Are the integral tables sufficient, or do I explicitly require .skf files whose geometry can be optimized (i.e., they contain the repulsive spline interaction)? For example, does a faithful reproduction of the conduction/valence bands necessarily mean a faithful reproduction of the modes?

Kind regards

Lachlan Oberg
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