[DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.

Anshu Gaur agaur at iitk.ac.in
Tue Nov 5 08:36:43 CET 2019

Dear All,

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?



Anshu Gaur
Assistant Professor
Department of Materials Science and Engineering
National Centre for Flexible Electronics (NCFlexE)
Samtel Centre for Display Technologies (SCDT)
Indian Institute of Technology Kanpur
Phone: +91 512 259/769 7600

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