[DFTB-Plus-User] Forces in dftb+ (supercells and k-point mesh)

[Bálint Aradi]

Dear Anshu,

> However, in my calculations, I am focusing on pre-existing forces on
> individual atoms before Phonopy calculations are carried out, as I need
> to know how phonon-modes and phonon dispersion is affected by presence
> of these forces (intentionally introduced). Does the approach in the
> above mentioned article still valid, even if there are some forces on
> atoms (coulombic, stress etc.) in the original structure?

This now starts to drift off a bit as your questions are not really
DFTB+ specific any more. Please note, that this list should only be used
for discussing DFTB+ specific question.

Maybe a final comment on your question: If you are not in the
equilibrium structure, some vibrational modes will have an imaginary
frequency. However, Whether it is a problem or not, and how to deal with
that, that depends case by case.

Best regards,

Bálint



-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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