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

[Benjamin Hourahine]

Hello Ansh,

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

https://dftbplus-recipes.readthedocs.io/en/latest/properties/phonopy.html

for a worked example.

Regards

Ben

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?
>
> Regards,
>
> Anshu
>
-- 
        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

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            Universities Physics Alliance
            
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