[DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O

[ACHYUT SUBEDI]

Hello,

As I am new to this method,
I tried to do the xTB method for my system by looking at the examples from
the DFTB+ recipes.
Below are my input file and slurm output file. As I was trying to do the
geometry optimization first, my calculation stopped at geometry step 0.

What is the correct way to perform this calculation for a periodic system?
Can you provide a suitable input file if you have any?


On Thu, Jan 30, 2025 at 11:22 AM toufik essakhri <tousak at hotmail.fr> wrote:

> Hello,
> I would recommend to use the extended tight binding (xTB) Hamiltonian
> Regards,
> Toufik
> ------------------------------
> *De :* DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> de la part de ACHYUT SUBEDI <er.subediachyut at gmail.com>
> *Envoyé :* jeudi 30 janvier 2025 17:17
> *À :* DFTB-Plus-User at mailman.zfn.uni-bremen.de <
> DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> *Objet :* [DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O
>
> Hello everyone,
>
> I was trying to do some calculations using DFTB theory and DFTB+ code for
> a molecule made up of Bi-fe and O but in the official site of dftb, I
> couldn't find the Slater koster files for these element pairs.
>
> Do any of us have any idea on getting the Slater koster files for these
> element pairs?
> Is there any alternative way to get those slater koster files for our
> calculations?
>
>
> I look forward to hearing from the community!
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