[DFTB-Plus-User] DFTB phonon modes and dielectric constant tensor

[Joshi Vimal]

Thanku sir for sharing recipes but I am little bit confused.
Will you please help me by sharing any input file to run vibrational
frequency calculation for non periodic system

On Wed, 25 Jun 2025, 1:13 am Alejandro Trejo Banos via DFTB-Plus-User, <
dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:

> Greetings:
> Due to some technical difficulties, I was unable to respond to Joshimar
> Vimal's question directly; however, if he sees this, you could use
> phonopy; there is a recipe in here
> https://dftbplus-recipes.readthedocs.io/en/latest/properties/phonopy.html
>
> hope it helps
>
> Additionally, I have a question in this regard for developers and users:
> Is there a way to calculate the dielectric tensor? I am performing
> calculations on binary semiconductors, and to incorporate the LO-TO
> splitting in phonopy, the tensor is needed alongside the Born charges. I
> have already calculated the Born charges,  but I am still trying to find a
> way to calculate the dielectric tensor. Thank you in advance for your time
> and assistance in this matter your expertise is highly valued
>
>
> Best regards
> Dr. Alejandro Trejo Baños
> Instituto Politécnico Nacional
> ESIME-Culhuacan
> Av. Santa Ana 1000
> <https://www.google.com/maps/search/Av.+Santa+Ana+1000?entry=gmail&source=g>
> col. San Francisco Culhuacan
> México Distrito Federal
> Del. Coyoacan
> Tel 56242000 ext. 73032
>
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