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

[Thomas Niehaus]

Dear Joshi,

https://dftbplus-recipes.readthedocs.io/en/latest/moleculardynamics/startinggeometry.html#vibrational-modes

Best Thomas

On 6/25/25 04:05, Joshi Vimal wrote:
> 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
>     <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://dftbplus-recipes.readthedocs.io&key=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>
>
>
>     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://MailInBlack.univ-lyon1.fr/securelink/?url=https://www.google.com&key=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>
>     col. San Francisco Culhuacan
>     México Distrito Federal
>     Del. Coyoacan
>     Tel 56242000 ext. 73032
>
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-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
10 rue Ada Byron
69622 Villeurbanne CEDEX, France
--
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