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

[Joshi Vimal]

Sir I have done calculation of second derivative and got Hessian.out file
now how to extract frequency from that file.
Q

On Wed, 25 Jun 2025, 2:31 pm Thomas Niehaus, <thomas.niehaus at univ-lyon1.fr>
wrote:

> 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
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>> Tel 56242000 ext. 73032
>>
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>>
>
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>
> --
> Prof. Dr. Thomas Niehaus
> Institut Lumière Matière
> UMR5306 CNRS
> Université Claude Bernard Lyon 1
> Domaine Scientifique de La Doua
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>
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