[DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.
benjamin.hourahine at strath.ac.uk
Tue Nov 5 11:46:26 CET 2019
the k-points refer to the electronic structure only, not the phonon band
structure (often the momenta there is labeled with q).
You can use phonopy to calculate dispersions, see
for a worked example.
On 05/11/2019 07:36, Anshu Gaur wrote:
> 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?
Dr. B. Hourahine, Senior lecturer
SUPA, Department of Physics,
University of Strathclyde,
John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
The Department is a partner in SUPA, the Scottish
Universities Physics Alliance
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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