[DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.
agaur at iitk.ac.in
Tue Nov 5 08:36:43 CET 2019
I am wondering if it is possible to calculate phonon dispersion for a
periodic structure by calculating hessian matrix (and corresponding
frequencies using 'modes') at various k-points (single k-point at a
time)? If we use "supercellFolding" to define k-points for the
calculation of hessian matrix, is this a k-point average hessian matrix
or just one point (k=0) hessian matrix?
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