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

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Tue Nov 5 11:46:26 CET 2019

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


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?
> 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

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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: pEpkey.asc
Type: application/pgp-keys
Size: 2513 bytes
Desc: pEpkey.asc
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20191105/4d0823e7/attachment.key>

More information about the DFTB-Plus-User mailing list