[DFTB-Plus-User] Problem calculating phonon dispersion with phonons

Mohammad Amir Bazrafshan mohammadamirbazrafshan at gmail.com
Mon May 23 20:22:49 CEST 2022


Dear all,

I am learning DFTB+,The manual is too brief for phonon dispersion and I
can't find an example. Although working with PHONOPY is handy, but I want
to first calculate phonon dispersion with PHONONS to be more confident in
phonon transport calculations. However, with any supercell size (using
repeatgen), this error apprears :

ERROR!
-> Node contains superfluous free text: ' <HESSIAN.OUT FILE CONTENT> '
Path: phonons/Hessian
Line: 5-8 (File: phonons_in.hsd)

I will appreciate if you can help me. Input files are attached.

Thanks in advance
M.Amir
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